
1. S. G. Louie and M. L. Cohen, "Electronic structure of cesium under pressure", Phys. Rev. B 10, 3237 (1974). 2. S. G. Louie, J. R. Chelikowsky, and M. L. Cohen, "LocalField Effects in the Optical Spectrum of Silicon", Phys. Rev. Lett. 34, 155 (1975). 3. M. Schluter, J. R. Chelikowsky, S. G. Louie, and M.
L. Cohen, "SelfConsistent
Pseudopotential Calculations on Si(111) Unreconstructed and (2 4. M. Schluter, J. R. Chelikowsky, S. G. Louie, and M.
L.Cohen, "Selfconsistent
pseudopotential calculations for Si (111) surfaces: Unreconstructed (1
6. M. L. Cohen, M. Schluter, J. R. Chelikowsky, and S. G. Louie, "Selfconsistent pseudopotential method for localized configurations: Molecules", Phys. Rev. B 12, 5575 (1975). 7. S. G. Louie and M. L. Cohen, "SelfConsistent Pseudopotential Calculation for a MetalSemiconductor Interface", Phys. Rev. Lett. 35, 866 (1975). [Erratum: Phys. Rev. Lett. 36, 173 (1976).] 8. S. G. Louie, M. Schluter, J. R. Chelikowsky, and M. L. Cohen, "Selfconsistent electronic states for reconstructed Si vacancy models", Phys. Rev. B 13, 1654 (1976). 9. S. G. Louie and M. L. Cohen, "Electronic structure of a metalsemiconductor interface", Phys. Rev. B 13, 2461 (1976). 10. J. R. Chelikowsky, S. G. Louie, and M. L. Cohen, "Surface States and Metal Overlayers on the (110) Surface of GaAs", Solid State Comm. 20, 641 (1976). 11. S. G. Louie, J. R. Chelikowsky, and M. L. Cohen, "Theory of semiconductor surface states and metalsemiconductor interfaces", J. Vac. Sci. Technol. 13, 790 (1976). 12. S. G. Louie, K. M. Ho, J. R. Chelikowsky, and M. L. Cohen, "Surface States on the (001) Surface of Nb", Phys. Rev. Lett. 37, 1289 (1976). 13. J. R. Chelikowsky, S. G. Louie, and M. L. Cohen, "Relaxation effects on the (110) surface of GaAs", Phys. Rev. B 14, 4724 (1976). 14. S. G. Louie, J. R. Chelikowsky, and M. L. Cohen, "Ionicity and the theory of Schottky barriers", Phys. Rev. B 15, 2154 (1977). 15. M. L. Cohen and S. G. Louie, "Some Comments on the Excitonic Mechanism of Superconductivity", in Superconductivity in d and fBand Metals, ed. D. H. Douglass (Plenum Press, New York, 1976), p. 7. 16. K. M. Ho, S. G. Louie, J. R. Chelikowsky, and M. L. Cohen, "Selfconsistent pseudopotential calculation of the electronic structure of Nb", Phys. Rev. B 15, 1755 (1977). 17. S. G. Louie and M. L. Cohen, "Superconducting Transition Temperatures for Weak and Strong ElectronPhonon Coupling", Solid State Comm. 22, 1 (1977). 18. S. G. Louie, K. M. Ho, J. R. Chelikowsky, and M. L. Cohen, "Selfconsistent pseudopotential calculations for the ideal (001) surface of Nb", Phys. Rev. B 15, 5627 (1977). 19. W. E. Pickett, S. G. Louie, and M. L. Cohen, "GeGaAs (110) Interface: A SelfConsistent Calculation of Interface States and Electronic Structure", Phys. Rev. Lett. 39, 109 (1977). [Erratum: Phys. Rev. Lett. 40, 1740 (1978)] 20. G. P. Kerker, S. G. Louie, and M. L. Cohen, "Electronic structure of the ideal and reconstructed Si(001) surface", Phys. Rev. B 17, 706 (1978). 21. W. E. Pickett, S. G. Louie, and M.L. Cohen, "Selfconsistent calculations of interface states and electronic structure of the (110) interfaces of GeGaAs and AlAsGaAs", Phys. Rev. B 17, 815 (1978). . [Erratum: Phys. Rev. B 18, 2966 (1978)] 22. J. Ihm, S. G. Louie, and M. L. Cohen, "Selfconsistent pseudopotential calculations for Ge and diamond (111) surfaces", Phys. Rev. B 17, 769 (1978). 23. S. G. Louie and M. L. Cohen, "Dielectric screening and zonecenter phonons in Si", Phys. Rev. B 17, 3174 (1978). 24. J. Ihm, S. G. Louie, and M. L. Cohen, "DiamondMetal Interfaces and the Theory of Schottky Barriers", Phys. Rev. Lett. 40, 1208 (1978). 25. S. G. Louie, "Electronic States and AdsorbateInduced Photoemission Structure on the Pd(111) Surface", Phys. Rev. Lett. 40, 1525 (1978). 26. J. Ihm, S. G. Louie, and M. L. Cohen, "Electronic structure of Ge and diamond Schottky barriers", Phys. Rev. B 18, 4172 (1978). 27. A. Pinczuk, S. G. Louie, B. Welber, J. C. Tsang, and J. A. Bradley, "The Conduction Band Parameters of GaAs at the D1C Minima", in Proceedings of the 14th International Conference on the Physics of Semiconductors, ed. B. L. H. Wilson (Inst. of Phys., 1981), p. 1191. 28. S. G. Louie, K. M. Ho, and M. L. Cohen, "Selfconsistent mixedbasis approach to the electronic structure of solids", Phys. Rev. B 19, 1774 (1979). 29. S. G. Louie, "Hydrogen on Pd(111): SelfConsistent Electronic Structure, Chemical Bonding, and Photoemission Spectra", Phys. Rev. Lett. 42, 476 (1979). 30. S. G. Louie, P. Thiry, R. Pinchaux, Y. Petroff, D. Chandesris, and J. Lecante, "Periodic Oscillations of the FrequencyDependent Photoelectric Cross Sections of Surface States: Theory and Experiment ,Phys. Rev. Lett. 44, 549 (1980). 31. S. G. Louie, "Cancellation Effects in Localized Orbital Theory", Solid State Comm. 34, 723 (1980). 32. S. G. Louie, "New localizedorbital method for calculating the electronic structure of molecules and solids: Covalent semiconductors", Phys. Rev. B 22, 1933 (1980). 33. S. G. Louie, "Electronic Structure of dBand Metal Surfaces and Adsorption Systems", in Physics of Transition Metals, 1980 (Proc. of the 2nd Conf. on the Physics of Transition Metals, Conf. Series No. 55), ed. P. Rhodes (Inst. of Physics, London, 1981), p. 401. 34. N. A. W. Holzwarth, S. G. Louie, and S. Rabii, "Electronic Structure of ThirdStage Lithium Intercalated Graphite", Phys. Rev. Lett. 47, 1318 (1981). 35. Z. H. Levine and S. G. Louie, "New model dielectric function and exchangecorrelation potential for semiconductors and insulators", Phys. Rev. B 25, 6310 (1982). 36. S. G. Louie, S. Froyen, and M. L. Cohen, "Nonlinear ionic pseudopotentials in spindensityfunctional calculations", Phys. Rev. B 26, 1738 (1982). 37. N. A. W. Holzwarth, S. G. Louie, and S. Rabii, "Xray form factors and the electronic structure of graphite", Phys. Rev. B. 26, 5382 (1982). 38. C. Minot and S. G. Louie, "Electronic
structure of ditetramethyltetraselenafulvaleneX [( 39. S. G. Louie, "Calculated optical and photoemission properties of GeSe_{2}", Phys. Rev. B 26, 5993 (1982). 40. N. A. Holzwarth, S. G. Louie, and S. Rabii, "Electronic Structure of Graphite Intercalation Compounds", in The Proceedings of the Symposium on Intercalated Graphite, eds. M. S. Dresselhaus et al. (North Holland, New York, 1983), p. 107. 41. C. T. Chan and S. G. Louie, "Selfconsistent pseudopotential calculation of the electronic structure of PdH and Pd_{4}H", Phys. Rev. B 27, 3325 (1983). 42. W. Eberhardt, S. G. Louie, and E. W. Plummer, "Interaction of hydrogen with a Pd(111) surface", Phys. Rev. B 28, 465 (1983). 43. N. A. W. Holzwarth, S. G. Louie, and S. Rabii, "Lithiumintercalated graphite: Selfconsistent electronic structure for stages one, two, and three", Phys. Rev. B 28, 1013 (1983). 44. D. Vanderbilt and S. G. Louie, "A First Principles LCAO Study of Ideal and Reconstructed Diamond (111) 1x1 and 2x1 Surfaces", J. Vac. Sci. and Techn. B1, 723 (1983). 45. C. T. Chan and S. G. Louie, "Electronic Structure of Subsurface and Surface Chemisorption for Hydrogen on the Pd(111) Surfaces", Solid State Comm. 48, 417 (1983). 46. J. R. Chelikowsky and S. G. Louie, "Firstprinciples linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond", Phys. Rev. B 29, 3470 (1984). 47. D. Vanderbilt and S. G. Louie, "Total energy minimization for diamond (111) surfaces: Support for an undimerized pi bonded chain reconstruction", Phys. Rev. B 29, 7099 (1984). 48. N. A. W. Holzwarth, S. G. Louie, and S. Rabii, "Theoretical Valence Charge Densities for Graphite, Diamond, and LiC6", in Local Density Approximations in Quantum Chemistry and Solid State Physics, eds. J. P. Dahl and J. Avery (Plenum Press, New York, 1984), p. 665. 49. M. S. Hybertsen and S. G. Louie, "NonLocal Density Functional Theory for the Electronic and Structural Properties of Semiconductors", Solid State Comm. 51, 451 (1984). 50. M. Y. Chou, S. G. Louie, M. L. Cohen, and N. A. W. Holzwarth, "Electron momentum distribution in graphite and lithiumintercalated graphite", Phys. Rev. B 30, 1062 (1984). 51. N. A. W. Holzwarth, S. G. Louie, and S. Rabii, "Interlayer states in graphite and in alkalimetalgraphite intercalation compounds", Phys. Rev. 30, 2219 (1984). 52. M. L. Cohen and S. G. Louie, "Electronic Properties of Surfaces", Ann. Rev. Phys. Chem. 35, 537 (1984). 53. D. Vanderbilt, S. G. Louie, and M. L. Cohen, "Calculation of PhononPhonon Interactions and the Absence of TwoPhonon Bound States in Diamond", Phys. Rev. Lett. 53, 1477 (1984). 54. D. Vanderbilt and S. G. Louie, "Total energies of diamond (111) surface reconstructions by a linear combination of atomic orbitals method", Phys. Rev. B 30, 6118 (1984). 55. C. T. Chan and S. G. Louie, "Hydrogen in subsurface sites of Pd(111): Selfconsistent electronic structure", Phys. Rev. B 30, 4153 (1984). 56. D. Vanderbilt and S. G. Louie, "A Monte Carlo Simulated Annealing Approach to Optimization over Continuous Variables", J. Comput. Phys. 56, 259 (1984). 57. J. R. Chelikowsky, S. G. Louie, D. Vanderbilt, and C. T. Chan, "Total Energy Method for Solids and Solid Surfaces", Int. J. of Quant. Chem.: Quant. Chem. Symposium 18, 105 (1984). 58. M. S. Hybertsen and S. G. Louie, "Nonlocaldensityfunctional approximation for exchange and correlation in semiconductors", Phys. Rev. B 30, 5777 (1984). 59. S. G. Louie, "Pseudopotentials and Total Energy Calculations: Applications to Crystal Stability, Vibrational Properties, Phase Transformations, and Surface Structures", in Proceedings of NATO International Advanced Study Institute on Electronic Structure, Dynamics, and Quantum Structural Properties of Condensed Matter, eds. J. Devreese and P. Van Camp (Plenum Press, 1985), p. 335. 60. W. Maysenholder, S. G. Louie, and M. L. Cohen, "Cohesive properties of bcc and fcc rubidium from ab initio pseudopotentials", Phys. Rev. 31, 1817 (1985). 61. M. Y. Chou, M. L. Cohen, and S. G. Louie, "Compton Profile of Graphite and LithiumIntercalated Graphite", in Proceedings of the Symposium on Intercalated Graphite Compounds, eds. P. C. Eklund, M. S. Dresselhaus, and G. Dresselhaus (MRS, Pittsburgh, 1984), p.68. 62. M. Y. Chou, S. G. Louie, and M. L. Cohen, "Theoretical Study of Stacking Faults in Silicon", in Proceedings of the 17th International Conference on the Physics of Semiconductors, eds. D. J. Chadi and W. A. Harrison (SpringerVerlag, New York, 1985), p.43. 63. M. S. Hybertsen and S. G. Louie, "Calculation of Optical Gaps in Silicon in the Screened ExchangeCoulomb Hole Approximation", in Proceedings of the 17th International Conference on the Physics of Semiconductors, eds. D. J. Chadi and W. A. Harrison (SpringerVerlag, New York, 1985), p.1001. 64. M. Hanfland, K. Syassen, S. Fahy, S. G. Louie, and M. L. Cohen, "Pressure dependence of the firstorder Raman mode in diamond", Phys. Rev. B 31, 6896 (1985). 65. S. L. Richardson, M. L. Cohen, S. G. Louie, and J. R. Chelikowsky, "Comment on "Predicted Modifications in the Direct and Indirect Gaps of Tetrahedral Semiconductors"", Phys. Rev. Lett. 54, 2549 (1985). 66. D. Vanderbilt and S. G. Louie, "Energy Minimization Calculations for Diamond (111) Surface Reconstructions", in The Structure of Surfaces, eds. M. A. Van Hove and S. Y. Tong (SpringerVerlag, New York, 1985), p.29. 67. S. G. Louie, "Total Energy Calculations and Bonding at Interfaces", J. de Phys. Coll. C4, 335 (1985). 68. S. B. Zhang, M. L. Cohen, and S. G. Louie, "Interface potential changes and Schottky barriers", Phys. Rev. B 32, 3955 (1985). 69. M. S. Hybertsen and S. G. Louie, "FirstPrinciples Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators", Phys. Rev. Lett. 55, 1418 (1985). 70. M. S. Hybertsen and S. G. Louie, "Electron correlation and the band gap in ionic crystals", Phys. Rev. B 32, 7005 (1985). [Erratum: Phys. Rev. B 35, 9308 (1987)] 71. M. Y. Chou, M. L. Cohen, and S. G. Louie, "Theoretical study of stacking faults in silicon", Phys. Rev. B 32, 7979 (1985). 72. S. L. Richardson, M. L. Cohen, S. G. Louie, and J. R. Chelikowsky, "Electron charge densities at conductionband edges of semiconductors", Phys. Rev. B 33, 1177 (1986). [Erratum: Phys. Rev. B 35, 9308 (1987)] 73. C. T. Chan, D. Vanderbilt, and S. G. Louie, "Application of a general selfconsistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W", Phys. Rev. B 33, 2455 (1986). [Erratum: Phys. Rev. B 33, 8791 (1986)] 74. C. T. Chan and S. G. Louie, "Theoretical study of the surface energy and surface relaxation of the W(001) surface", Phys. Rev. B 33, 2861 (1986). [Erratum: Phys. Rev. B 33, 8792 (1986)] 75. M. Y. Chou, M. L. Cohen, and S. G. Louie, "Theoretical Compton profiles of graphite and LiC_{6}", Phys. Rev. B 33, 6619 (1986). 76. D. Vanderbilt, S. G. Louie, and M. L. Cohen, "Calculation of anharmonic phonon couplings in C, Si, and Ge", Phys. Rev. B 33, 8740 (1986). 77. C. T. Chan, D. Vanderbilt, S. G. Louie, and J. R. Chelikowsky, "Theoretical study of the cohesive and structural properties of Mo and W in bcc, fcc, and hcp structures", Phys. Rev. 33, 7941 (1986). 78. M. Hanfland, K. Syassen, S. Fahy, S. G. Louie, and M. L. Cohen, "The FirstOrder Raman Mode of Diamond under Pressure", Physica B+C 139140, 516 (1986). 79. S. B. Zhang, M. L. Cohen, and S. G. Louie, "Structural and electronic properties of the AlGaAs(110) interface", Phys. Rev. B 34, 768 (1986). 80. S. Fahy, S. G. Louie, and M.L. Cohen, "Pseudopotential totalenergy study of the transition from rhombohedral graphite to diamond", Phys. Rev. B 34, 1191 (1986). 81. M. S. Hybertsen and S. G. Louie, "Spinorbit splitting in semiconductors and insulators from the ab initio pseudopotential", Phys. Rev. B 34, 2920 (1986). 82. M. S. Hybertsen and S. G. Louie, "Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies", Phys. Rev. B 34, 5390 (1986). 83. J. R. Chelikowsky, C. T. Chan, and S. G. Louie, "Theoretical study of the electronic, structural, and cohesive properties of ruthenium", Phys. Rev. B 34, 6656 (1986). 84. S. G. Louie, "Quasiparticle Energies in Semiconductors and Insulators", in Proceedings of the 18th Conference on the Physics of Semiconductors, ed. D. Engstrom (World Scientific, Singapore, 1987), p. 1095. 85. D. Tomanek, C. T. Chan, and S. G. Louie, "Ab Initio Calculation of CoverageDependent Adsorption Properties of H on Pd(001)", Phys. Rev. Lett. 57, 2594 (1986). [Erratum: Phys. Rev. Lett. 58, 287 (1987)] 86. C. T. Chan, S. G. Louie, and J. C. Phillips, "Potential fluctuations and density of gap states in amorphous semiconductors", Phys. Rev. B 35, 2744 (1987). 87. M. S. Hybertsen and S. G. Louie, "Manybody calculation of surface states: As on Ge(111)", Phys. Rev. Lett. 58, 1551 (1987). 88. M. S. Hybertsen and S. G. Louie, "Ab initio static dielectric matrices from the densityfunctional approach. I. Formulation and application to semiconductors and insulators", Phys. Rev. B 35, 5585 (1987). 89. M. S. Hybertsen and S. G. Louie, "Ab initio static dielectric matrices from the densityfunctional approach. II. Calculation of the screening response in diamond, Si, Ge, and LiCl", Phys. Rev. B 35, 5602 (1987). 90. S. Fahy, K. J. Chang, S. G. Louie, and M. L. Cohen, "Pressure coefficients of band gaps of diamond", Phys. Rev. B 35, 5856 (1987). 91. D. Tomanek, S. G. Louie, H. J. Mamin, D. W. Abraham, R. E. Thomson, E. Ganz, and J. Clarke, "Theory and observation of highly asymmetric atomic structure in scanningtunnelingmicroscopy images of graphite", Phys. Rev. B 35, 7790 (1987). 92. S. Fahy, S. G. Louie, and M. L. Cohen, "Theoretical totalenergy study of the transformation of graphite into hexagonal diamond", Phys. Rev. B 35, 7623 (1987). 93. S. Fahy and S. G. Louie, "Highpressure structural and electronic properties of carbon", Phys. Rev. B 36, 3373 (1987). 94. S. G. Louie, "Theory of Quasiparticle Energies and Excitation Spectra of Semiconductors and Insulators", in Electronic Band Structure and Its Applications, ed. M. Yussouff (SpringerVerlag, Heidelberg, 1987), p. 93. 95. J. E. Northrup, M. S. Hybertsen, and S. G. Louie, "Theory of quasiparticle energies in alkali metals", Phys. Rev. Lett. 59, 819 (1987). 96. S. G. Louie and M. S. Hybertsen, "Theory of Quasiparticle Energies: Band Gaps and Excitation Spectra in Solids", Int. J. of Quant. Chem.: Quant. Chem. Symp. 21, 31 (1987). 97. S. G. Louie, "Ab initio Calculation of Ground and ExcitedState Properties of Surfaces", in Proceedings of the AsiaPacific Symposium on Surface Physics, ed. Xie Xide (World Scientific, Singapore, 1987), p. 140. 98. M. S. Hybertsen and S. G. Louie, "Theory and Calculation of Quasiparticle Energies and Band Gaps", Comments on Cond. Mat. Phys. 13, 223 (1987) . 99. U. Walter, S. Fahy, A. Zettl, S. G. Louie, M. L. Cohen, P. Tejedor, and A. M. Stacy, "Probing electronic density of states and magnetic interactions at the rareearth site in ErBa_{2}Cu_{3}O_{7}", Phys. Rev. B 36, 8899 (1987). 100. M. S. Hybertsen and S. G. Louie, "Model dielectric matrices for quasiparticle selfenergy calculations", Phys. Rev. B 37, 2733 (1988). 101. R. S. Becker, B. S. Swartzentruber, J. S. Vickers, M. S. Hybertsen, and S. G. Louie, "Geometric and Local Electronic Structure of Si(111)As", Phys. Rev. Lett. 60, 116 (1988). 102. C. Kittel, S. Fahy, and S. G. Louie, "Magnetic screening by a thin superconducting surface layer", Phys. Rev. B 37, 642 (1988). 103. D. Tomanek, R. M. Wentzcovitch, S. G. Louie, and M. L. Cohen, "Calculation of electronic and structural properties of BC_{3}", Phys. Rev. B 37, 3134 (1988). 104. D. Tomanek and S. G. Louie, "Firstprinciples calculation of highly asymmetric structure in scanningtunnelingmicroscopy images of graphite", Phys. Rev. B 37, 8327 (1988). 105. S. G. Louie, "Calculating and Predicting the Properties of Materials", in High Speed Computing: Scientific Applications and Algorithm Design, ed. R. B. Wilhelmson (University of Illinois Press, Urbana, 1988), p. 112. 106. S. B. Zhang, D. Tomanek, S. G. Louie, M. L. Cohen, and M. S. Hybertsen, "Quasiparticle Calculation of Valence Band Offset of AlAsGaAs(001)", Solid State Comm. 66, 585 (1988). 107. M. S. Hybertsen and S. G. Louie, "Theory of quasiparticle surface states in semiconductor surfaces", Phys. Rev. B 38, 4033 (1988). 108. R. M. Wentzcovitch, M. L. Cohen, and S. G. Louie, "Comparative Study of the Density of States of Graphite and BC3", Phys. Lett. A 131, 457 (1988). 109. R. M. Wentzcovitch, M. L. Cohen, S. G. Louie, and D. Tomanek, "σStates Contribution to the Conductivity of BC3", Solid State Comm. 67, 515 (1988). 110. R. M. Wentzcovitch, S. Fahy, M. L. Cohen, and S. G. Louie, "Ab initio study of graphite > diamondlike transitions in BN", Phys. Rev. B 38, 6191 (1988). 111. S. Fahy, X. W. Wang, and S. G. Louie, "Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond", Phys. Rev. Lett. 61, 1631 (1988). 112. M. Surh, J. E. Northrup, and S. G. Louie, "Occupied quasiparticle bandwidth of potassium", Phys. Rev. B 38, 5976 (1988). 113. S. Fahy, C. Kittel, and S. G. Louie, "Electromagnetic Screening in Metals", Am. J. Phys. 56, 989 (1988). 114. M. S. Hybertsen and S. G. Louie, "FirstPrinciples Theory of Semiconductor Surface State Energies", in Proceedings: 19th International Conference of the Physics of Semiconductors, ed. W. Zawadzki (Inst. of Physics, Warsaw, Poland, 1988), Vol. I, p.713. 115. S. Fahy, X. W. Wang, and S. G. Louie, "Quantum Monte Carlo Calculation of the Properties of Atomic Carbon and Diamond", in Proceedings: 19th International Conference of the Physics of Semiconductors, ed. W. Zawadzki (Inst. of Physics, Warsaw, Poland, 1988), Vol. II, p.845. 116. M. F. Li, M. P. Surh, and S. G. Louie, "Spinorbit Inter in Proceedings: 19th International Conference of the Physics of Semiconductors, ed. W. Zawadzki (Inst. of Physics, Warsaw, Poland, 1988), Vol. II, p.857. 117. S. G. Louie, "FirstPrinciples Calculation of Quasiparticle Energies at Surfaces and Interfaces: Semiconductor SurfaceState Spectra and Band Offsets", in Solvay Conference on Surface Science, ed. F. W. de Wette (SpringerVerlag, Berlin, 1988), p. 399. 118. X. Zhu, S. Fahy, and S. G. Louie, "Ab
initio calculation of pressure coefficients of band gaps of silicon:
Comparison of the localdensity approximation and quasiparticle results 119. S. G. Louie, "Variational Quantum Monte Carlo Calculation of Materials Properties", in Atomic Scale Calculations in Materials Science, Materials Research Society Symposium Proceedings, Vol. 141, eds. J. Tersoff et al. (MRS, Pittsburgh, 1989) p.3. 120. R. P. Andres, R. S. Averback, W. L. Brown, L. E. Brus, W. A. Goddard III, A. Kaldor, S. G. Louie, M. Moscovits, P. S. Peercy, S. J. Riley, R. W. Siegel, F. Spaepen, and Y. Wang, "Research Opportunities on Clusters and ClusterAssembled Materials", J. Mat. Res. 4, 704 (1989). 121. J. E. Northrup, M. S. Hybertsen, and S. G. Louie, "Quasiparticle excitation spectrum for nearlyfreeelectron metals", Phys. Rev. B. 39, 8198 (1989). 122. S. B. Zhang, D. Tomanek, M. L. Cohen, S. G. Louie, and M. S. Hybertsen, "Evaluation of quasiparticle energies for semiconductors without inversion symmetry", Phys. Rev. B 40, 3162 (1989). 123. S. Saito, S. B. Zhang, S. G. Louie, and M. L. Cohen, "Quasiparticle energies in small metal clusters", Phys. Rev. B 40, 3643 (1989). 124. S. G. Louie, "Theory of Ground and ExcitedState Properties of Solids, Surfaces, and Interfaces: Beyond Density Functional Formalism", in Atomistic Simulation of Materials, eds. V. Vitek and D. J.Srolovitz (Plenum Press, New York, 1989), p.125. 125. X. W. Wang, S. G. Louie, and M. L. Cohen, "Hydrogen interactions in PdH_{n} (1 <= n <= 4)" Phys. Rev. B 40, 5822 (1989). 126. S. B. Zhang, M. S. Hybertsen, M. L. Cohen, S. G. Louie, and D. Tomanek, "Quasiparticle band gaps for ultrathin GaAs/AlAs(001) superlattices", Phys. Rev. Lett. 63, 1495 (1989). 127. S. G. Louie, "Ab initio Calculation of Materials Properties", in Proceedings of the DOE Workshop on Theory, Modeling and Instrumentation for Materials by Design, eds. R. E. Allen et al. (Oak Ridge National Laboratory Conference Proceedings CONF8409210, 1989), p.128. 128. X. Zhu, S. B. Zhang, S. G. Louie, and M. L. Cohen, "Quasiparticle intepretation of photoemission spectra and optical properties of GaAs(110)", Phys. Rev. Lett. 63, 2112 (1989). 129. X. W. Wang and S. G. Louie, "First Principles Studies of S/Mo(001) Surfaces", Surf. Sci. 226, 257 (1990). 130. S. B. Zhang, M. L. Cohen, S. G. Louie, D. Tomanek, and M. S. Hybertsen, "Quasiparticle band offset at the (001) interface and band gaps in ultrathin superlattices of GaAsAlAs heterojunctions", Phys. Rev. B 41, 10058 (1990). 131. M. S. Hybertsen and S. G. Louie, "SelfEnergy Approach to Quasiparticle Energies Using a Density Functional Treatment of Dielectric Screening", in Density Functional Theory of ManyFermion Systems , ed. S. B. Trickey (1990), p. 155. 132. S. G. Louie, "Variational Quantum Monte Carlo Calculation of Electronic and Structural Properties of Crystals", in Quantum Simulation of Condensed Matter Phenomena, ed. J. Gubernatis (World Scientific, Singapore, 1990), p.168. 133. S. Fahy, X. W. Wang, and S. G. Louie, "Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Formulation and application to diamond, graphite, and silicon" Phys. Rev. B 42, 3503 (1990). [Erratum: Phys. Rev. B 43, 9299 (1991)] 134. X. Zhu, S. B. Zhang, S. G. Louie, and M. L. Cohen, "Zhu et al. Reply to Anisotropy in the Optical Spectrum of GaAs (110) Surface" Phys. Rev. Lett. 65, 938 (1990). 135. S. Fahy, X. W. Wang, and S. G. Louie, "Paircorrelation function and singleparticle occupation numbers in diamond and silicon", Phys. Rev. Lett. 65, 1478 (1990). 136. T. Pang and S. G. Louie, "Negativedonor centers in semiconductors and quantum wells", Phys. Rev. Lett. 65, 1635 (1990). 137. X. Zhu, M. S. Hybertsen, and S. G. Louie, "Theory of the Quasiparticle Effective Masses in Semiconductors Based on an Electron Self Energy Approach", Mat. Res. Soc. Symp. Proc. 193, 113 (1990). 138. S. Saito, S. B. Zhang, S. G. Louie, and M. L. Cohen, "New formalism for determining excitation spectra of manybody systems", Phys. Rev. B 42, 7391 (1990). 139. S. Saito, S. B. Zhang, S. G. Louie, and M. L. Cohen, "Quasiparticle Energies in Small AlkaliMetal Clusters", J. Phys. Cond. Matt. 2, 9041 (1990). 140. X. W. Wang, J. Zhu, S. G. Louie, and S. Fahy, "Magnetic structure and equation of state of bcc solid hydrogen: A variational quantum Monte Carlo study", Phys. Rev. Lett. 65, 2414 (1990). 141. H. Chacham, X. Zhu, and S. G. Louie, "MetalInsulator Transition in Solid Xenon at High Pressures", Europhys. Lett. 14, 65 (1991). 142. H. Chacham and S. G. Louie, "Metallization of solid hydrogen at megabar pressures: A firstprinciples quasiparticle study", Phys. Rev. Lett. 66, 64 (1991). 143. J. E. Northrup, M. S. Hybertsen, and S. G. Louie, "Manybody calculation of the surfacestate energies for Si(111)2 x 1", Phys. Rev. Lett. 66, 500 (1991). 144. M. P. Surh, M.F. Li, and S. G. Louie, "Spinorbit splitting of GaAs and InSb bands near Gamma ", Phys. Rev. B 43, 4286 (1991). 145. D. Tomanek, Z. Sun, and S. G. Louie, "Ab initio calculation of chemisorption systems: H on Pd(001) and Pd(110)", Phys. Rev. B 43, 4699 (1991). 146. L. C. Brunel, S. G. Louie, G. Martinez, S. Labdi, and H. Raffy, "Superconducting gap in Bi_{2}Sr_{2}CaCu_{2}O_{8}", Phys. Rev. Lett. 66, 1346 (1991). 147. X. W. Wang, S. G. Louie, and M. L. Cohen, "Predicting High Pressure and Excited State Properties of Real Materials", Int. J. of Supercom. Applic., 5, 21 (1991). 148. J. E. Northrup, M. S. Hybertsen, and S. G. Louie, "ManyBody Calculation of the Surface State Energies for Si(111)2x1", in Proceedings of the 20th International Conference on the Physics of Semiconductors, eds. E. M. Anastassakis and J. D. Joannopoulos (World Scientific, Singapore, 1990), p. 119. 149. M. P. Surh, S. G. Louie, and M. L. Cohen, "Quasiparticle energies for cubic BN, BP, and BAs", Phys. Rev. B 43, 9126 (1991). 150. S. B. Zhang, M. L. Cohen, and S. G. Louie, "Chemical shift and zonefolding effects on the energy gaps of GaAsAlAs (001) superlattices", Phys. Rev. B 43, 9951 (1991). 151. X. Zhu and S. G. Louie, "Quasiparticle surface band structure and photoelectric threshold of Ge(111)2 x 1", Phys. Rev. B 43, 12146 (1991). 152. X. Zhu and S. G. Louie, "Quasiparticle band structure of thirteen semiconductors and insulators", Phys. Rev. B 43, 14142 (1991). 153. S. G. Louie, "Condensed Matter Physics", in Yearbook of Science and the Future 1992 (Encyclopaedia Britannica, Inc., Chicago, 1991), p. 397. 154. S. G. Louie, "Theory of Electronic Excitations in Solids", in Electronic Materials: A New Era of Materials Sciences, eds. J. R. Chelikowsky and A. Franciosi (SpringerVerlag, Berlin, 1991), p. 23. 155. G. Martinez, L. C. Brunel, S. G. Louie, S. Labdi, and H. Rafty, "Superconducting Gap and Magnetic Field Effects in Bi2Sr2CaCu2O8", Physica C 185  189, 1753 (1991). 156. S. G. Louie and T. Pang, "Negative Donor Centers in High Magnetic Fields and Quantum Wells", in New Horizons in LowDimensional Electron Systems, eds. H. Aoki et al. (Kluwer Press, 1992), p. 445. 157. S. G. Louie, "Ab initio Calculations of Properties of Crystals, Surfaces, and Materials Under Pressure", in Proceedings of the EOE First Energy Research Power Supercomputer Users Symposium, (Oak Ridge National Laboratory Conference Proceedings, CONF9105202), Section 14. 158. X. Zhu and S. G. Louie, "Anharmonicity of the hydrogencarbon stretch mode on diamond (111)1 x 1", Phys. Rev. B 45, 3940 (1992). 159. X. Zhu, X. W. Wang, and S. G. Louie, "Firstprinciples pseudopotential calculations of magnetic iron", Phys. Rev. B 45, 8887 (1992). 160. M. P. Surh, S. G. Louie, and M. L. Cohen, "Band gaps of diamond under anisotropic stress", Phys. Rev. B 45, 8239 (1992). 161. S. G. Louie, "Quasiparticle Excitations and Photoemission", in AngleResolved Photoemission, ed. S. D. Kevan (Elsevier, Amsterdam, 1992), p. 63. 162. S. G. Louie, "Theory of Electronic Excitations on Semiconductor Surfaces", Appl. Surf. Sci. 60/61, 13 (1992). 163. H. Chacham, X. Zhu, and S. G. Louie, "Pressureinduced insulatormetal transitions in solid xenon and hydrogen: A firstprinciples quasiparticle study", Phys. Rev. B 46, 6688 (1992). [Erratum: Phys. Rev. B 48, 2025 (1993)] 164. A. Garcia, C. Elsasser, X. Zhu, S. G. Louie, and M. L. Cohen, "Use of gradientcorrected functionals in totalenergy calculations for solids", Phys. Rev. B 46, 9829 (1992). [Erratum: Phys. Rev. B 47, 4150 (1993).] 165. E. Shirley, X. Zhu, and S. G. Louie, "Core polarization in semiconductors: Effects on quasiparticle energies", Phys. Rev. Lett. 69, 2955 (1992). 166. X.J. Zhu and S. G. Louie, "Wigner crystallization in the fractional quantum Hall regime: A variational quantum Monte Carlo study", Phys. Rev. Lett. 70, 335 (1993). 167. J. Zhu, S. G. Louie, and T. Pang, "D Centers in High Magnetic Fields and Quantum Wells", Mat. Sci. Forum 117  118, 1 (1993). 168. K. Hricovini, R. Gunther, P. Thiry, A. TalebIbrahimi, G. Indlekofer, J. E. Bonnet, P. Dumas, Y. Petroff, X. Blase, X.J. Zhu, S. G. Louie, Y. J. Chabal, and P. A. Thiry "Electronic structure and its dependence on local order for H/Si(111)(1 x 1) surfaces", Phys. Rev. Lett. 70, 1992 (1993). 169. S. G. Louie and X.J. Zhu, "Electron Correlations in Semiconductors: Bulk Cohesive Properties and MagneticFieldInduced Wigner Crystal at Heterojunctions", in Proceedings of the 21st International Conference on the Physics of Semiconductors, eds. P. Jiang and H.Z. Zheng (World Scientific, Singapore, 1992), p. 61. 170. X.J. Zhu and S. G. Louie, "Quasiparticle Properties of Ge(111) 2x1 Surface", in Proceedings of the 21st International Conference on the Physics of Semiconductors, eds. P. Jiang and H.Z. Zheng (World Scientific, Singapore, 1992), p. 493. 171. E. L. Shirley and S. G. Louie, "Electron excitations in solid C_{60}: Energy gap, band dispersions, and effects of orientational disorder", Phys. Rev. Lett. 71, 133 (1993). 172. S. Huant, A. Mandray, J. Zhu, T. Pang, S. G. Louie, and B. Etienne, "Wellwidth dependence of D^{} cyclotron resonance in quantum wells", Phys. Rev. B 48, 2370 (1993). 173. L.C. Brunel, S. G. Louie, G. Martinez, S. Labdi and H. Rafty, "Superconducting Gap in High Tc Superconductors: Bi2Sr2CaCuO8", in Proceedings of the International Conference on High Temperature Superconductivity and Localization Phenomena, eds. A. A. Aronov, A. I. Larkin, and V. S. Lutovinov (World Scientific, Singapore, 1992), p. 279. 174. S. G. Louie, "Correlated Wavefunction Quantum Monte Carlo Approach to Solids", in Interatomic Potential and Structural Stability, eds. K. Terakura and H. Akai (SpringerVerlag, Berlin, 1993), p. 181. 175. R. Price, X.J. Zhu, P. M. Platzman, and S. G. Louie, "Freezing of the quantum Hall liquid at nu =1/7 and 1/9", Phys. Rev. B 48, 11473 (1993). 176. A. Rubio, J. L. Corkill, M. L. Cohen, E. L. Shirley, and S. G. Louie, "Quasiparticle band structure of AlN and GaN", Phys. Rev. B 48, 11810 (1993). 177. S. G. Louie, "Excited States in Electronic Structure Calculations", in Vacuum Ultraviolet Radiation Physics", Proceedings of the 10th International VUV Conference , eds. F. J. Wuilleumier, Y. Petroff, and I. Nenner, (World Scientific: Singapore), 1993, p.408. 178. X.J. Zhu and S. G. Louie, "Spin ordering of twodimensional electron lattices", Phys. Rev. B 48, 13661 (1993). 179. S. G. Louie and E. L. Shirley, "Electron Excitation Energies in Fullerites: ManyElectron and Molecular Orientational Effects", J. Phys. Chem. Solids 54, 1767 (1993). 180. T. Sasaki, A.M. Rappe, and S.G. Louie, "Application of Optimized Pseudopotentials to Magnetic Systems", Science Reports of the Research Institute Tohoku University Series A  Physics, Chemistry, and Metallurgy, Vol. 39, 37 (1993). 181. S. G. Louie, "Quasiparticle Theory of Surface Electronic Excitation Energies", Surf. Sci. 299/300, 346 (1994). 182. S. G. Louie and E. L. Shirley, "Quasiparticle Excitations and Photoemission Spectra in Solid C60", Brazilian Journal of Physics 24, 43 (1994). 183. X. Blase, X.J. Zhu, and S. G. Louie, "Selfenergy effects on the surfacestate energies of HSi(111)1 x 1", Phys. Rev. B 49, 4973 (1994). 184. X. Blase, L. X. Benedict, E. L. Shirley, and S. G. Louie, "Hybridization effects and metallicity in small radius carbon nanotubes", Phys. Rev. Lett. 72, 1878 (1994). 185. Y. Miyamoto, A. Rubio, M. L. Cohen, and S. G. Louie, "Chiral tubules of hexagonal BC_{2}N", Phys. Rev. B 50, 4976 (1994). 186. X. Blase, A.J.R. da Silva, X. Zhu, and S. G. Louie, "Si 2p corelevel chemical shifts at the H/Si(111)(1 x 1) surface", Phys. Rev. B (RC), 50, 8102 (1994). 187. J. A. Carlisle, L. J. Terminello, A. V. Hamza, E. A. Hudson, E. L. Shirley, F. J. Himpsel, D. A. LapianoSmith, J. J. Jia, T. A. Callcott, R. C. C. Perera, D. K. Shuh, S. G. Louie, J. Stohr, M. G. Samant, and D. L. Ederer, "Occupied and Unoccupied Orbitals of C60 and C70", Mol. Cryst. and Liq. Cryst. 256, 819 (1994). 188. O. Zakharov, A. Rubio, X. Blase, M.L. Cohen, and S. G. Louie, "Quasiparticle band structures of six IIVI compounds: ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe", Phys. Rev. B 50, 10780 (1994). 189. S. G. Louie, "Electronic Structure of C60 Fullerites and Nanotubes", Proc. Int. Conf. on Electronic Properties of Novel Materials  Progress in Fullerene Research , eds. H. Kuzmany et al. (World Scientific, Singapore, 1994) p. 303. 190. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, "Stability and Band Gap Constancy of BoronNitride Nanotubes", Euro. Phys. Lett. 28, 335 (1994). 191. Y. Miyamoto, A. Rubio, S.G. Louie and M.L. Cohen, "Electronic properties of tubule forms of hexagonal BC_{3}", Phys. Rev. B 50, 18360 (1994). 192. J. A. Carlisle, L. J. Terminello, E. A. Hudson, E. L. Shirley, F. J. Himpsel, J. J. Jia, T. A. Callcott, R. C. C. Perera, S. G. Louie, J. Stohr, M. G. Samant, and D. L. Ederer, "Occupied and Unoccupied Orbitals of C60 and C70 Probed With C 1S Emission and Absorption", Mat. Res. Soc. Symp. Proc. 349, 245 (1994). 193. B. Kralik, A.M. Rappe, and S. G. Louie, "Correlated Wavefunction Monte Carlo Studies of Excitations in the Quantum Hall Liquids", Proc. of the 22nd International Conference on the Physics of Semiconductors, 1994, ed. D.J. Lockwood, (World Scientific, Singapore, 1995), p.999. 194. C. Hartmann, M. Zigone, G. Martinez, E.L. Shirley, L.X. Benedict, S.G. Louie, M.S. Fuhrer, and A. Zettl, "Optical Investigation of the ElectronPhonon Interaction in C60 Fullerites", Proc. of the 22nd International Conference on the Physics of Semiconductors, 1994, ed. D.J. Lockwood, (World Scientific, Singapore, 1995), p.2105. 195. X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen, "Quasiparticle band structure of bulk hexagonal boron nitride and related systems", Phys. Rev. B 51, 6868 (1995). 196. Y. Miyamoto, A. Rubio, X. Blase, M.L. Cohen, and S.G. Louie "Ionic Cohesion and Electron Doping of Thin Carbon Tubules with Alkali Atoms", Phys. Rev. Lett. 74, 2993 (1995). 197. M.P. Surh, H. Chacham, and S.G. Louie, "Quasiparticle excitation energies for the Fcenter defect in LiCl", Phys. Rev. B. 51, 7464 (1995). 198. Z. WengSieh, K. Cherrey, N.S. Chopra, A. Zettl, R. Gronsky, X. Blase, Y. Miyamoto, A. Rubio, S.G. Louie, and M.L. Cohen, "Synthesis of B_{x}C_{y}N_{z} nanotubules", Phys. Rev. B (RC) 51, 11229 (1995). 199. R.P. Chin, X. Blase, Y.R. Shen, and S.G. Louie, "Anharmonicity and Lifetime of the CH Stretch Mode on Diamond H/C(111)  (1 x 1)", Europhysics Lett. 30, 399 (1995). 200. N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Louie, and A. Zettl, "BoronNitride Nanotubes", Science 269, 966 (1995). 201. X.J. Zhu and S.G. Louie, "Variational quantum Monte Carlo study of twodimensional Wigner crystals: Exchange, correlation, and magneticfield effects", Phys. Rev. B. 52, 5863 (1995). 202. X. Blase, A. Rubio, S.G. Louie, and M.L. Cohen, "Mixedspace formalism for the dielectric response in periodic systems", Phys. Rev. B 52, R 2225 (1995). 203. N.G. Chopra, L.X. Benedict, V.H. Crespi, M.L. Cohen, S.G. Louie, and A. Zettl, "Fully Collapsed Carbon Nanotubes", Nature 377, 135 (1995). 204. C. Hartmann, M. Zigone, G. Martinez, E.L. Shirley, L.X. Benedict, S.G. Louie, M.S. Fuhrer, and A. Zettl, "Investigation of the absorption edge of C_{60} fullerite", Phys. Rev. B 52, R 5550 (1995). 205. L.X. Benedict, S.G. Louie, and M.L. Cohen, "Static polarizabilities of singlewall carbon nanotubes", Phys. Rev. B. 52, 8541 (1995). 206. T. Sasaki, A.M. Rappe, and S.G. Louie, "Ab initio optimized pseudopotential calculations of magnetic systems", Phys. Rev. B 52, 12760 (1995). 207. B. Kralik, A.M. Rappe, and S.G. Louie, "Theory of the spinflip excitations in the nu =1 quantum Hall liquid", Phys. Rev. B 52, R 11626 (1995). 208. L.X. Benedict, V.H. Crespi, S.G. Louie, and M.L. Cohen, "Static conductivity and superconductivity of carbon nanotubes: Relations between tubes and sheets", Phys. Rev. B 52, 14935 (1995). 209. Y. Miyamoto, M.L. Cohen, and S.G. Louie, "Ab initio calculation of phonon spectra for graphite, BN, and BC_{2}N sheets", Phys. Rev. B 52, 14971 (1995). 210. L. Chico, V.H. Crespi, L.X. Benedict, S.G. Louie, and M. L. Cohen, "Pure Carbon Nanoscale Devices: Nanotube Heterojunctions", Phys. Rev. Letters 76, 971 (1996). 211. S.G. Louie, "Quasiparticle Theory of Electron Excitations in Solids", in Quantum Theory of Real Materials, eds. J.R. Chelikowsky and S.G. Louie, (Kluwer Press, Boston, 1996), p. 83. 212. E.L. Shirley and S.G. Louie, "Photoemission and Optical Properties of C60 Fullerites", in Quantum Theory of Real Materials, eds. J.R. Chelikowsky and S.G. Louie (Kluwer Press, Boston, 1996), p. 515. 213. A. Rubio, Y. Miyamoto, X. Blase, M.L. Cohen, and S.G. Louie, "Theoretical study of onedimensional chains of metal atoms in nanotubes", Phys. Rev. B 53, 4023 (1996). 214. Y. Miyamoto, S.G. Louie, and M.L. Cohen, "Chiral Conductivities of Nanotubes", Phys. Rev. Lett. 76, 2121 (1996). 215. S.G. Louie, "Theoretical Study of the Structure and Electronic Properties of Carbon and BxCyNz Nanotubes", in The Chemical Physics of Fullerenes 10(5) Years Later, ed. W. Andreoni (Kluwer Press, Boston, 1996), p. 419. 216. V.H. Crespi, L.X. Benedict, M.L. Cohen, and S.G. Louie, "Prediction of a purecarbon planar covalent metal", Phys. Rev. B 53, 13303 (1996). 217. F. Mauri and S.G. Louie, "Magnetic Susceptibility of Insulators from First Principles", Phys. Rev. Lett. 76, 4246 (1996). 218. A. Rubio, J.A. Alonso, X. Blase, L.C. Balbas, and S.G. Louie, "Ab Initio Photoabsorption Spectra and Structures of Small Semiconductor and Metal Clusters", Phys. Rev. Lett. 77, 247 (1996). [Erratum: Phys. Rev. Lett. 77, 5442 (1996)] 219. L. Chico, L.X. Benedict, S.G. Louie, and M.L. Cohen, "Quantum conductance of carbon nanotubes with defects", Phys. Rev. B 54, 2600 (1996). [Erratum: 61, 10511 (2000).] 220. F. Mauri, O. Zakharov, S. de Gironcoli, S.G. Louie, and M.L. Cohen, "Phonon Softening and Superconductivity in Tellurium under Pressure", Phys. Rev. Lett. 77, 1151(1996). 221. S.G. Louie, "Ab Initio Calculation of Electron Excitation Energies in Solids", in Modelling and Simulation for Materials Design, eds. S. Nishijima and H. Onodera (NRIM, Japan, 1996) p. 61. 222. V.H. Crespi, N.G. Chopra, M.L. Cohen, A. Zettl, and S.G. Louie, "Anisotropic electronbeam damage and the collapse of carbon nanotubes", Phys. Rev. B 54, 5927 (1996). 223. E.L. Shirley, L.X. Benedict, and S.G. Louie, "Excitons in solid C_{60}", Phys. Rev. B 54, 10970 (1996). 224. S.G. Louie, "Nanoparticles Behaving Oddly", Nature 384, 612 (1996). 225. L.X. Benedict, S.G. Louie, and M.L. Cohen, "Heat Capacity of Carbon Nanotubes", Solid State Comm. 100, 177 (1996). 226. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids", Phys. Rev. Lett. 77, 5300 (1996). 227. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen, "Relaxation of Crystals with the QuasiNewton Method", J. Computational Physics 131, 233 (1997). 228. Y. Miyamoto, M.L. Cohen, and S.G. Louie, "Theoretical Investigation of Graphitic Carbon Nitride and Possible Tubule Forms", Solid State Comm. 102, 605 (1997). 229. Y.A. Krotov, D.H. Lee, and S.G. Louie, "Low Energy Properties of (n,n) Carbon Nanotubes", Phys. Rev. Lett. 78, 4245 (1997). 230. S.G. Louie, "Structures and Properties of Carbon and BCN Nanotubes", in Proceedings of the Robert A. Welch Foundation 40th Conference on Chemical Research: Chemistry on the Nanometer Scale (The Robert A. Welch Foundation, Houston, 1997), p. 141. 231. K. Ohno, F. Mauri, and S.G. Louie, "Magnetic susceptibility of semiconductors by an allelectron firstprinciples approach", Phys. Rev. B 56, 1009 (1997). 232. W.A. Caldwell, J.H. Nguyen, B.G. Pfrommer, F. Mauri, S.G. Louie, and R. Jeanloz, "Structure, Bonding, and Geochemistry of Xenon at High Pressures", Science 277, 930 (1997). 233. B. Kralik, A.M. Rappe, and S.G. Louie, "Variational Monte Carlo calculation of the spin gap in the nu =1 quantum Hall liquid", Phys. Rev. B 56, 4760 (1997). 234. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Quantum Confinement and Optical Gaps in Si Nanocrystals", Phys. Rev. Lett. 79, 1770 (1997). 235. E.L. Shirley, X.J. Zhu, and S.G. Louie, "Core polarization in solids: Formulation and application to semiconductors", Phys. Rev. B 56, 6648 (1997). 236. B.G. Pfrommer, M. Cote, S.G. Louie, and M.L. Cohen, "Ab initio study of silicon in the R8 phase", Phys. Rev. B 56, 6662 (1997). 237. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Ab initio NMR Chemical Shift of Diamond, ChemicalVaporDeposited Diamond, and Amorphous Carbon", Phys. Rev. Lett. 79, 2340 (1997). 238. S.G. Louie, "FirstPrinciples Theory of Electron Excitation Energies in Solids, Surfaces, and Defects", in Topics in Computational Materials Science, ed. C. Y. Fong (World Scientific, Singapore, 1997) p. 96. 239. O. Zakharov, M.L. Cohen, S.G. Louie, and D.R. Penn, "Dynamical Screening at the MetalSemiconductor Interface and Excitonic Superconductivity", J. of Phys. C: Cond. Matt. 9, 8501 (1997). 240. A. Rubio, J.A. Alonso, X. Blase, and S.G. Louie, "Theoretical Models for the Optical Properties of Clusters and Nanostructures", Int. J. of Mod. Phys. B 11, 2727 (1997). 241. P. Delaney, H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen, "Broken Symmetry and Pseudogaps in Ropes of Carbon Nanotubes", Nature 391, 466 (1998). 242. S. Han, J. Ihm, S.G. Louie, and M.L. Cohen, "Enhancement of Surface Hardness: Boron on Diamond (111)", Phys. Rev. Lett. 80, 995 (1998). 243. B. Kralik, E.K. Chang, and S. G. Louie, "Structural properties and quasiparticle band structure of zirconia", Phys. Rev. B 57, 7027 (1998). 244. M. Rohlfing and S. G. Louie, "Excitonic Effects and the Optical Absorption Spectrum of Hydrogenated Si Clusters", Phys. Rev. Lett. 80, 3320 (1998). 245. Y.G. Yoon, B.G. Pfrommer, F. Mauri, and S. G. Louie, "NMR Chemical Shifts in Hard Carbon Nitride Compounds", Phys. Rev. Lett. 80, 3388 (1998). 246. J.C. Grossman, M. Cote, S.G. Louie, and M.L. Cohen, "Electronic and Structural Properties of Molecular C36", Chem. Phys. Lett. 284, 344 (1998). 247. M. Rohlfing and S.G. Louie, "Quasiparticle band structure of HgSe", Phys. Rev. B 57, R9392 (1998). 248. B.G. Pfrommer, S.G. Louie, and H. Simon, "ConjugateGradient Based Electronic Structure Calculations in the Cray T3E and SGI Power Challenge, Proceedings Eighth SIAM Conference on Parallel Processing for Scientific Computing 249. L.X. Benedict, N.G. Chopra, M.L. Cohen, A. Zettl, S.G. Louie, and V.H. Crespi, "Microscopic Determination of the Interlayer Binding Energy in Graphite", Chem. Phys. Lett. 286, 490 (1998). 250. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Reply to a Comment on 'Quantum Confinement and Optical Gaps in Si Nanocrystals:'" Phys. Rev. Lett. 80, 3162 (1998). 251. B. Kralik, P. Delaney, and S.G. Louie, "Correlation Effects in the Compton Profile of Silicon", Phys. Rev. Lett. 80, 4253 (1998). 252. C. Elsasser, J. Zhu, S.G. Louie, M. Fahnle, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: I. Cohesion, Magnetism and Electronic Structure of Cubic Fe and FeH", J. Phys.: Cond. Matt. 10, 5081 (1998). 253. C. Elsasser, Jing Zhu, S.G. Louie, B. Meyer, M. Fahnle, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: II. Structural and Magnetic Properties of ClosePacked Fe and FeH", J. Phys.: Cond. Matt. 10, 5113 (1998). 254. C. Elsasser, H. Krimmel, M. Fahnle, S.G. Louie, and C.T. Chan, "Ab Initio Study of Iron and Iron Hydride: III. Vibrational States of H Isotopes in Fe, Cr and Ni", J. Phys.: Cond. Matt. 10, 5131 (1998). 255. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "ElectronPhonon Interactions in Solid C_{36}", Phys. Rev. Lett. 81, 697 (1998). 256. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "Electronic, Structural and Superconducting Properties of Molecular and Solid C36", in Proceedings of the Symposium on: Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials, Vol. 6 (The Electrochemical Society, 1998) p. 33. 257. P. Delaney, B. Kralik, and S.G. Louie, "Compton profiles of Si: Pseudopotential calculation and reconstruction effects", Phys. Rev. B 58, 4320 (1998). 258. S. Saito, S.G. Louie, and M.L. Cohen, "TightBinding Formalism for Ionic Fullerides and Its Application to AlkaliC60 Polymers", in Mat. Res. Soc. Symp.Proc. 491, 395 (1998). 259. M. Cote, J.C. Grossman, M.L. Cohen, and S.G. Louie, "Theoretical study of a threedimensional allsp^{2} structure", Phys. Rev. B 58, 664 (1998). 260. M. Rohlfing and S.G. Louie, "ElectronHole Excitations in Semiconductors and Insulators", Phys. Rev. Lett. 81, 2312 (1998). 261. P. Cervantes, Q. Williams, M. Cote, M. Rohlfing, M.L. Cohen, and S.G. Louie, "Band structures of CsClstructured BaS and CaSe at high pressure: Implications for metallization pressures of the alkaline earth chalcogenides", Phys. Rev. B 58, 9793 (1998). 262. B.G. Pfrommer and S.G. Louie, "Densityfunctional study of the magnetic and metalinsulator transition of bcc hydrogen", Phys. Rev. B 58, 12680 (1998). 263. M.S. Fuhrer, U. Varadarajan, W. Holmes, P.L. Richards, P. Delaney, S.G. Louie, and A. Zettl, "Transport and localization in singlewalled carbon nanotubes", in AIP Conference Proceedings (no. 442), Electronic Properties of Novel Materials  Progress in Molecular Nanostructures (XI International Winterschool, Kirchberg Tyrol, Austria, March 1998) p. 69. 264. J.R. Chelikowsky, S. Ogut, and S.G. Louie, "Optical Gaps and Screening in Quantum Dots", in Computational Modeling and Simulation of Materials, ed. P. Vincenzini (Proceedings of the 9th CIMTEC World Ceramic Congress and Forum on New Materials, 1999). 265. P.G. Collins, J.C. Grossman, M. Cote, M. Ishigami, C. Piskoti, S.G. Louie, M.L. Cohen, and A. Zettl, "Scanning Tunneling Spectroscopy of C_{36}", Phys. Rev. Lett. 82, 165 (1999). 266. M. Rohlfing and S.G. Louie, "Optical Excitations in Conjugated Polymers", Phys. Rev. Lett. 82, 1959 (1999). 267. J.C. Grossman, W.A. Lester, Jr., and S.G. Louie, "Cyclopentadiene Stability: Quantum Monte Carlo, Coupled Cluster, and Density Functional Theory Determinations", Molecular Phys. 96, 629 (1999). 268. S.H. Jhi, J. Ihm, S.G. Louie, and M.L. Cohen, "Electronic Mechanism of Hardness Enhancement in TransitionMetal Carbonitrides", Nature 399, 132 (1999). 269. M.S. Fuhrer, W. Holmes, P.L. Richards, P. Delaney, S.G. Louie, and A. Zettl "Nonlinear Transport and Localization in SingleWalled Carbon Nanotubes", Synthetic Met. 103, 2529 (1999). 270. M. Rohlfing and S.G. Louie, "Excitons
and Optical Spectrum of the
271. S. Ogut, J.R. Chelikowsky, and S.G. Louie, "Comment on 'Quantum Confinement and Optical Gaps in Si Nanocrystals'  Reply" Phys. Rev. Lett. 83, 1270 (1999). 272. F. Mauri, B.G. Pfrommer, and S.G. Louie, "Signature of surface states on NMR chemical shifts: A theoretical prediction", Phys. Rev. B 60, 2941 (1999). 273. A. Mizel, L.X. Benedict, M.L. Cohen, S.G. Louie, A. Zettl, N.K. Budraa, and W.P. Beyermann, "Analysis of the lowtemperature specific heat of multiwalled carbon nanotubes and carbon nanotube ropes", Phys. Rev. B 60, 3264 (1999). 274. J.C. Grossman, A. Mizel, M. Cote, M.L. Cohen, and S.G. Louie, "Transition metals and their carbides and nitrides: Trends in electronic and structural properties", Phys. Rev. B 60, 6343 (1999). 275. J.C. Grossman, S.G. Louie, and M.L. Cohen, "Solid
276. P. Delaney, H.J. Choi, J. Ihm, S.G. Louie, and M.L. Cohen, "Broken symmetry and pseudogaps in ropes of carbon nanotubes", Phys. Rev. B 60, 7899 (1999). 277. M. Rohlfing and S. G. Louie, "Optical Reflectivity of the Si(111)  (2x1) Surface. The Role of the ElectronHole Interaction", Phys. Status Solidi (a) 175, 17 (1999). 278. Y. Miyamoto, A. Rubio, S. G. Louie and M. L. Cohen, "Selfinductance of chiral conducting nanotubes", Phys. Rev. B 60, 13885 (1999). 279. M. Rohlfing and S. G. Louie, "Quasiparticle and Optical Excitations in Solids and Clusters", Electron Correlations and Materials Properties, eds. A. Gonis, N. Kioussis, and M. Ciftan (Kluwer Academic/Plenum, New York, 1999), p. 309. 280. H. J. Choi, J. Ihm, Y.G. Yoon, and S. G. Louie. "Possible explanation for the conductance of a single quantum unit in metallic carbon nanotubes", Phys. Rev. B 60, R14009 (1999). 281. P. L. McEuen, M. Bockrath, D. H. Cobden, Y.G. Yoon, and S. G. Louie, "Disorder, Pseudospins, and Backscattering in Carbon Nanotubes", Phys. Rev. Lett. 83, 5098 (1999). 282. B. G. Pfrommer, F. Mauri, and S. G. Louie, "NMR Chemical Shifts of Ice and Liquid Water: The Effects of Condensation", J. Am. Chem. Soc. 122, 123 (1999). 283. A. Zettl, C. Piskoti, J.C. Grossman, M.L. Cohen, and S.G. Louie. "Effect of Alkali Doping on the Structural Stability of Solid C36", in AIP Conference Proceedings (no. 486), Electronic Properties of Novel Materials  Science and Technology of Molecular Nanostructures (13th International Winterschool, Kirchberg, Austria, 27 Feb.6 March 1999) p. 183. 284. J. C. Grossman, W. A. Lester, and S. G. Louie, "Quantum Monte Carlo and density functional theory characterization of 2cyclopentenone and 3cyclopentenone formation from O(P3) plus cyclopentadiene", J. Am. Chem. Soc. 122, 705 (2000). 285. M. L. Cohen, S. G. Louie, and A. Zettl, "Random Access of Nanodevices", Solid State Comm 113, 549 (2000). 286. H. J. Choi, J. Ihm, S. G. Louie, and M. L. Cohen, "Defects, Quasibound States, and Quantum Conductance in Metallic Carbon Nanotubes", Phys. Rev. Lett. 84, 2917 (2000). 287. M. S. Fuhrer, J. Nygard, L. Shih, M. Forero, Y.G. Yoon, M. S. C. Mazzoni, H. J. Choi, J. Ihm, S. G. Louie, A. Zettl, and P. L. McEuen, "Crossed Nanotube Junctions", Science 288, 494 (2000). 288. J. C. Grossman, C. Piskoti, S. G. Louie, M. L. Cohen, and A. Zettl, "Molecular and Solid C36", in Fullerenes: Chemistry, Physics, and Technology , edited by K.M. Kadish and R.S. Ruoff (John Wiley & Sons, Inc., 2000), p. 887. 289. X. Blase, K. Lin, A. Canning, S. G. Louie, and D. C. Chrzan "Structure and Energy of the 90deg Partial Dislocation in Diamond: A Combined Ab Initio and Elasticity Theory Analysis", Phys. Rev. Lett. 84, 5780 (2000). 290. S.G. Louie, "Electronic Structure of Carbon and BoronCarbonNitrogen Nanotubes", in FullereneBased and FullereneRelated Materials, ed. W. Andreoni (Kluwer, Dordrecht, 2000), p. 381. 291. S.H. Jhi, S. G. Louie, and M. L.Cohen, "Electronic Properties of Oxidized Carbon Nanotubes", Phys. Rev. Lett. 85, 1710 (2000). 292. F. Mauri, A. Pasquarello, B. G. Pfrommer, Y.G.
Yoon, and S. G. Louie, "SiOSi
bondangle distribution in vitreous silica from firstprinciples ^{29} 293. M. Rohlfing and S. G. Louie, "Electronhole excitations and optical spectra from first principles", Phys. Rev. B 62, 4927 (2000). 294. E. K. Chang, M. Rohlfing, and S. G. Louie, "Excitons and Optical Properties of alpha Quartz", Phys Rev. Lett. 85, 2613 (2000). 295. K. Bradley, S.H. Jhi, P.G. Collins, J. Hone, M.L. Cohen, S.G. Louie, A. Zettl, "Is the Intrinsic Thermoelectric Power of Carbon Nanotubes Positive?", Phys. Rev. Lett. 85, 4361 (2000). 296. E.K. Chang, M. Rohlfing, and S.G. Louie, "FirstPrinciples Study of Optical Excitations in AlphaQuartz", in The Optical Properties of Materials, MRS Symp. Proceed. Vol. 579, eds. E.L. Shirley, J.R. Chelikowsky, S.G. Louie, and G. Martinez (Materials Research Society, Warrendale, 2000), p. 3. 297. S.Ogut, J.R. Chelikowsky, and S.G. Louie, "Optical Properties of Silicon Nanocrystals: A First Principles Study", The Optical Properties of Materials, MRS Symp. Proceed. Vol. 579, eds. E.L. Shirley, J.R. Chelikowsky, S.G. Louie, and G. Martinez (Materials Research Society, Warrendale, 2000), p. 81. 298. P. H. Zhang, V.H. Crespi, E. Chang, S.G. Louie, and M.L. Cohen, "Computational Design of DirectBandgap Semiconductors that LatticeMatch Silicon", Nature 409, 69 (2001). 299. M. Rohlfing, M.L. Tiago, and S.G. Louie, "Firstprinciples Calculation of Optical Absorption Spectra in Conjugated Polymers: Role of Electronhole Interaction", Synthetic Metals 116, 101 (2001). 300. J.C. Grossman, M. Rohlfing, L. Mitas, S.G. Louie, and M.L. Cohen, "High Accuracy ManyBody Calculational Approaches for Excitations in Molecules", Phys. Rev. Lett. 86, 472 (2001). 301. J. Lei, H. Sun, K.W. Yu, S.G. Louie, and M.L. Cohen, "Image potential states on periodically corrugated metal surfaces", Phys. Rev. B 63, 045408 (2001). 302. Y.G. Yoon, M.S.C. Mazzoni, H.J. Choi, J. Ihm, and S.G. Louie, "Structural Deformation and Intertube Conductance of Crossed Carbon Nanotube Junctions", Phys. Rev. Lett. 86, 688 (2001). 303. S.G. Louie, "Electronhole Interaction and Optical Excitations in Solids, Surfaces, and Polymers", in Proceedings of the 3^{rd} JapanKorea Joint Workshop on FirstPrinciples Electronic Structure Calculations (JK2000), Tsukuba, Japan (2001), p. 77. 304. G.M. Rignanese, X. Blase, and S.G. Louie, "Quasiparticle
Effects on Tunneling Currents: A Study of C_{2}H_{4}
Adsorbed on the Si(001) (2 305. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle energies of small sodium clusters by an allelectron mixedbasis approach", Phys. Rev. B 63, 155104 (2001). 306. S.H. Jhi, S.G. Louie, M.L. Cohen, and J. Ihm "Vacancy Hardening and Softening in Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 86, 3348 (2001). 307. M.L. Tiago, E.K. Chang, M. Rohlfing, and S.G. Louie, "Ab Initio Study of Optical Absorption Spectra of Semiconductors and Conjugated Polymers", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (SpringerVerlag, Berlin, 2001), p.79. 308. Y.H. Kim, K.J. Chang, and S.G. Louie, "Bandgap Modification by Radial Deformation in C, BN, and BC_{3} Nanotubes", in Proceedings of 25th International Conference on the Physics of Semiconductors, eds. N. Miura and T. Ando (SpringerVerlag, Berlin, 2001), p. 1645. 309. Y.H. Kim, K.J. Chang, and S.G. Louie, "Electronic
structure of radially deformed BN and 310. S.G. Louie, "Ab Initio Study of Optical Excitations: Role of Electronhole Interaction", in Conference Proceedings (no. 577), Density Functional Theory and Its Appl. to Materials, eds. V.E. Van Doren, K. Van Alsenoy, and P. Geerlings (American Institute of Physics, Melville, N.Y. 2001), p. 151. 311. S.G. Louie, "Electronic Properties, Junctions, and Defects of Carbon Nanotubes", in Carbon Nanotubes, Topics in Applied Physics 80, eds. M.S. Dresselhaus, G. Dresselhaus, and P. Avouris (SpringerVerlag, Heidelberg, 2001), p. 113. 312. S.H. Jhi, S.G. Louie, M.L. Cohen, and J.W. Morris, Jr., "Mechanical Instability and Ideal Shear Strength of Transition Metal Carbides and Nitrides", Phys. Rev. Lett. 87, 075503 (2001). 313. S. IsmailBeigi, E.K. Chang, and S.G. Louie, "Coupling of Nonlocal Potentials to Electromagnetic Fields", Phys. Rev. Lett. 87, 087402 (2001). 314. H. Sun, S.H. Jhi, D. Roundy, M.L. Cohen, and
S.G. Louie, "Structural
forms of cubic 315. Y.G. Yoon and S.G. Louie, "Electronic Structure and Quantum Conductance of Carbon Nanotubes", in Nanostructured Carbon for Advanced Applications, eds G. Benedek et al (Kluwer,Dordrecht, 2001), p. 233. 316. E.K. Chang, X. Blase, and S.G. Louie, "Quasiparticle band structure of lanthanum hydride", Phys. Rev. B 64, 155108 (2001). 317. S.G. Louie, "Electronic Structure and Quantum Conductance of Nanotube Structures: Defects, CrossedTube Junctions, and Nanopeapods", in Nanonetwork Materials: Fullerenes, Nanotubes, and Related Systems, ed. S. Saito et al, American Institute of Physics, 101 (2001). 318. C.D. Spataru, M.A. Cazalilla, A. Rubio, L.X. Benedict, P.M. Echenique, and S.G. Louie, "Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects", Phys. Rev. Lett. 87, 246405 (2001). 319. P. H. Zhang, V.H. Crespi, E. Chang, S. G. Louie, and M.L. Cohen, "Theory of metastable groupIV alloys formed from CVD precursors", Phys. Rev. B 64, 235201 (2001). 320. J.C. Grossman, M.E. Colvin, N.L. Tran, S.G. Louie, and M.L. Cohen, "Aromaticity and Hydrogenation Patterns in Highly Strained Fullerenes", Chem. Phys. Lett. 356, 247 (2002). 321. S. Ishii, K. Ohno, Y. Kawazoe, and S.G. Louie, "Ab initio GW quasiparticle calculation of small alkalimetal clusters", Phys. Rev. B 65, 245109 (2002). 322. B. Sadigh, T.J. Lenosky, M.J. Caturla, A.A. Quong, L.X. Benedict, T. Diaz de la Rubia, M.M. Giles, M. Foad, C.D. Spataru, and S.G. Louie, "Large Enhancement of Boron Solubility in Silicon Due to Biaxial Stress", Appl. Phys. Lett. 80, 4738 (2002). 323. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "The Origin of the Anomalous Superconducting Properties of MgB_{2}" Nature 418, 758 (2002). 324. J.L. Li, G.M. Rignanese, E.K. Chang, X. Blase, and S.G. Louie, "GW study of the metalinsulator transition of bcc hydrogen", Phys. Rev. B 66, 035102 (2002). 325. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and
S.G. Louie, "Firstprinciples
calculation of the superconducting transition in 326. Y.G. Yoon, P. Delaney, and S.G. Louie, "Quantum conductance of multiwall carbon nanotubes", Phys. Rev. B 66, 073407 (2002). 327. S.H. Jhi, S.G. Louie, and M.L. Cohen, "Electronic Properties of BromineDoped Carbon Nanotubes", Solid State Communications 123, 495 (2002). 328. L.X. Benedict, C.D. Spataru, and S.G. Louie, "Quasiparticle properties of a simple metal at high electron temperatures", Phys. Rev. B 66, 085116 (2002). 329. J.E. Northrup, M.L. Tiago, and S.G. Louie, "Surface energetics and growth of pentacene", Phys. Rev B 66, 121404 (2002). 330. W. D. Luo, S. IsmailBeigi, M.L. Cohen, and S.G. Louie, "Quasiparticle band structure of ZnS and ZnSe", Phys. Rev. B 66, 195215 (2002). 331. V. Madhavan, T. Jamneala, K. Nagaoka, W. Chen,
J.L. Li, S.G. Louie, and M.F. Crommie, "Observation
of spectral evolution during the formation of a 332. H.J. Choi, D. Roundy, H. Sun, M.L. Cohen, and S.G. Louie, "Superconductivity of MgB_{2} from FirstPrinciples", CIMTEC 20023^{rd} Forum on New Materials, 2^{nd} International Conference "Computational Modelling and Simulation of Materials", eds. P. Vincenzini, A Lami (Techna, 2003), p. 15. 333. S. IsmailBeigi and S.G. Louie, "ExcitedState Forces within a FirstPrinciples Green's Function Formalism", Phys. Rev. Lett. 90, 076401 (2003). 334. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory of MgB_{2}: T_{c}, Isotope Effects, Superconducting Energy Gaps, Quasiparticles, and Specific Heat", Physica C 385, 66 (2003). 335. X. H. Lu, M. Grobis, K.H. Khoo, S.G. Louie, and M.F. Crommie, "Spatially Mapping the Spectral Density of a Single C_{60} Molecule", Phys. Rev. Lett. 90, 096802 (2003). 336. J.A. Alford, M.Y. Chou, E.K. Chang, and S.G.
Louie, "Firstprinciples
studies of quasiparticle band structures of cubic 337. M.L. Tiago, J.E. Northrup, and S.G. Louie, "Ab initio calculation of the electronic and optical properties of solid pentacene", Phys. Rev. B 67 115212 (2003). 338. W.L. Yang, V. Brouet, X.J. Zhou, H.J. Choi, S.G. Louie, M.L. Cohen, S.A. Kellar, P.V. Bogdanov, A. Lanzara, A. Goldoni, F. Parmigiani, Z. Hussain, and Z.X. Shen, "Band Structure and Fermi Surface of ElectronDoped C_{60} Monolayers", Science 300, 303 (2003). 339. M. Cardona, M.L. Cohen, and S.G. Louie, "Leopoldo Maximo Falicov 19331995", Biographical Memoirs 83, The National Academy Press, Washington, D.C. (2003), p. 3. 340. S.G. Louie, "Recollections of Walter Kohn", Walter Kohn: Personal Stories and Anecdotes Told by Friends and Collaborators, eds. M. Scheffler, P. Weinberger (SpringerVerlag, 2003), p. 138. 341. Y.G. Yoon, M.S.C. Mazzoni, and S.G. Louie, "Quantum Conductance of Carbon Nanotube Peapods", Appl. Phys. Lett. 83, 5217 (2003). 342. M. Grobis, X. H. Lu, K. H. Khoo, S.G. Louie, and M.F. Crommie, "Energy Resolved Imaging of Fullerene Molecular Orbitals", AIP Conference Proceedings 696, Issue 1 (2003), p.20.
343. H. Sun, F.J. Ribeiro, J.L. Li, D. Roundy, M.L. Cohen, and S.G.
Louie, "Ab
initio pseudopotential studies of equilibrium lattice structures
and phonon modes of bulk 344. H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and
S. G. Louie,
Reply to "Comment on `Firstprinciples calculation of the
superconducting transition in
345. C.D. Spataru, S. IsmailBeigi, L.X. Benedict, and S.G. Louie, "Excitonic Effects and Optical Spectra of SingleWalled Carbon Nanotubes", Phys. Rev. Lett. 92, 077402 (2004). 346. C.D. Spataru, S. IsmailBeigi,
L.X. Benedict, and S.G. Louie, "Quasiparticle
Energies, Excitonic Effects and Optical Absorption Spectra of
Smalldiameter Singlewalled Carbon Nanotubes", Appl. Phys.
A 78, 1129 (2004). 350. S. Saito, K. Umemoto, S. G. Louie, and M. L. Cohen, "Energetics and structural stability of Cs_{3}C_{60}", Solid State Commun. 130, 335 (2004). 351. Y.G. Yoon, B. G. Pfrommer, S. G. Louie, and A.
Canning, "NMR
chemical shifts in amino acids: effects of environments in the
condensed phase", Solid State Commun. 131, 15
(2004). 353. P. H. Zhang, W. D. Luo, V. H. Crespi, M. L. Cohen, and S. G. Louie, "Doping effects on the electronic and structural properties of CoO_{2} : An LSDA+U study", Phys. Rev. B 70, 085108 (2004). 354. X. H. Lu, M. Grobis, K. H. Khoo, S. G. Louie, and M. F. Crommie, "Charge transfer and screening in individual C_{60} molecules on metal substrates: A scanning tunneling spectroscopy and theoretical study", Phys. Rev. B 70, 115418 (2004). 355. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes", phys. stat. sol. (b) 241, 3352 (2004). 356. M. Ishigami, H. J. Choi, S. Aloni, S. G. Louie, M. L. Cohen, and A. Zettl, "Identifying Defects in Nanoscale Materials", Phys. Rev. Lett. 93, 196803 (2004). 357. V. Brouet, W. L. Yang, X. J. Zhou, H. J. Choi, S. G. Louie, M. L. Cohen, A. Goldoni, F. Parmigiani, Z. Hussain, and Z. X. Shen, "OrientationDependent C_{60} Electronic Structures Revealed by Photoemission Spectroscopy", Phys. Rev. Lett. 93, 197601 (2004). 358. M. L. Tiago, M. Rohlfing, and S. G. Louie, "Bound excitons and optical properties of bulk transpolyacetylene", Phys. Rev. B 70, 193204 (2004). 359. A. Trave, F. J. Ribeiro, S. G. Louie, and M. L.
Cohen, "Energetics and structural characterization of C_{60}
polymerization in BN and carbon nanopeapods", Phys. Rev.
B 70, 205418 (2004). 362. R. B. Capaz, C. D. Spataru, P. Tangney, M. L. Cohen, and S. G. Louie, "Temperature Dependence of the Band Gap of Semiconducting Carbon Nanotubes", Phys. Rev. Lett. 94, 036801 (2005). 363. 375. M. Grobis, K.H. Khoo, R. Yamachika, X. Lu, K. Nagaoka, S.G. Louie, H. Kato, H. Shinohara, and M.F. Crommie, "Spatially Dependent Inelastic Tunneling in Gd@C_{82}," XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference Proceedings 786, 8 (2005). 376. R.B. Capaz, C.D. Spataru, P. Tangney, M.L. Cohen, and S.G. Louie, "Family behavior of the pressure and temperature dependences of the band gap of semiconducting carbon nanotubes,? XIX International Winterschool/Euroconference on Electronic Properties of Novel Materials, AIP Conference Proceedings 786, 411 (2005). 377. S. IsmailBeigi and S.G. Louie, "SelfTrapped Excitons in Silicon Dioxide: Mechanism and Properties," Phys. Rev. Lett. 95, 156401 (2005). 378. A. Wachowiak, R. Yamachika, K.H. Khoo, Y Wang, M. Grobis, D.H. Le, S.G. Louie, and M.F. Crommie, "Visualization of the Molecular JahnTeller Effect in an Insulating K_{4}C_{60} Monolayer, "Science 310, 468 (2005). 379. P.T. Tangney, R.B. Capaz, C.D. Spataru, M.L. Cohen, and S.G. Louie, "Structural Transformations of Carbon Nanotubes under Hydrostatic Pressure," Nano Lett. 5, 2268 (2005). 380. Y.W. Son, J. Ihm, M.L. Cohen, S.G. Louie, and H.J. Choi, "Electrical Switching in Metallic Carbon Nanotubes," Phys. Rev. Lett. 95, 216602 (2005). 381. S.H. Jhi, S.G. Louie, and M.L. Cohen, "Reentrant Semiconducting Behavior of Zigzag Carbon Nanotubes at Substitutional Doping by Oxygen Dimers," Phys. Rev. Lett. 95, 226403 (2005). 382. C.D. Spataru, S. IsmailBeigi, R.B. Capaz, and S.G. Louie, "Theory and Ab Initio Calculation of Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes," Phys. Rev. Lett. 95, 247402 (2005). 383. F.J. Ribeiro, P. Tangney, S.G. Louie, and M.L. Cohen, "Structural and Electronic Properties of Carbon in Hybrid Diamondgraphite Structures," Phys. Rev. B 72, 214109 (2005) 384. S.B. Cronin, Y. Yin, A. Walsh, R.B. Capaz, A. Stolyarov, P. Tangney, M.L. Cohen, S.G. Louie, A.K. Swan, M.S. Unlu, B.B. Goldberg, and M. Tinkham, "Temperature Dependence of the Optical Transition Energies of Carbon Nanotubes: The Role of ElectronPhonon Coupling and Thermal Expansion," Phys. Rev. Lett. 96, 127403 (2006). 385. H.J. Choi, M.L. Cohen, and S.G. Louie, "Anisotropic Eliashberg Theory and the TwoBand Model for the Superconducting Properties of MgB2," Phys. Rev. B 73, 104520 (2006). 386. C.H. Park, C.D. Spataru, and S.G. Louie, "Excitons and ManyElectron Effects in the Optical Response of SingleWalled Boron Nitride Nanotubes," Phys. Rev. Lett. 96, 126105 (2006). 387. E.B. Barros, R.B. Capaz, A. Jorio, G.G. Samsonidze, A.G. Souza Filho, S. IsmailBeigi, C.D. Spataru, S.G. Louie, G. Dresselhaus, and M.S. Dresselhaus, "Selection Rules for One and TwoPhoton Absorption by Excitons in Carbon Nanotubes," Phys. Rev. B 73, 241406 (2006). 388. S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras, and S.G. Louie, "Firstprinciples Studies of the Electronic Structure of Cyclopentene on Si(001): Density Functional Theory and GW Calculations," Phys. Status Solidi (b) 243, 2048 (2006). 389. Y.Z. Ma, C.D. Spataru, L. Valkunas, S.G. Louie, and G.R. Fleming, “Spectroscopy of Zigzag SingleWalled Carbon Nanotubes: Comparing Femtosecond Transient Absorption Spectra with Ab Initio Calculations," Phys. Rev. B 74, 085402 (2006). 390. S.Y. Zhou, G.H. Gweon, J. Graf, A.V. Fedorov, C.D. Spataru, R.D. Diehl, Y. Kopelevich, D.H. Lee, S.G. Louie, and A. Lanzara, "First Direct Observation of Dirac Fermions in Graphite," Nature Physics 2, 595 (2006). 391. S.G. Louie, "Predicting Materials and Properties: Theory of the Ground and Excited State," Conceptual Foundations of Materials: A Standard Model for Ground and ExcitedState Properties, vol. eds., S.G. Louie, M.L. Cohen (Elsevier, Amsterdam, 2006) p. 9. 392. R.B. Capaz, C.D. Spataru, S. IsmailBeigi, and S.G. Louie, "Diameter and Chirality Dependence of Exciton Properties in Carbon Nanotubes," Phys. Rev. B 74, 121401 (2006). 393. F. J. Ribeiro, P. Tangney, S. G. Louie and M. L. Cohen, "Hypothetical Hard Structures of Carbon with Cubic Symmetry," Phys. Rev. B 74, 172101 (2006). 394. P. Tangney, M. L. Cohen, and S. G. Louie, "Giant WaveDrag Enhancement of Friction in Sliding Carbon Nanotubes," Phys. Rev. Lett. 97, 195901 (2006). 395. Y.W. Son, M. L. Cohen, and S. G. Louie, "HalfMetallic Graphene Nanoribbons," Nature 444, 347 (2006). 396. J.B. Neaton, M.S. Hybertsen, and S.G. Louie, "Renormalization of Molecular Electronic Levels at MetalMolecule Interfaces," Phys. Rev. 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