QUANTUM THEORY OF REAL MATERIALS
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1 QUANTUM THEORY OF REAL MATERIALS Edited by James R. Chelikowsky University of Minnesota and Steven G. Louie University of California at Berkeley k4 w KLUWER ACADEMIC PUBLISHERS Boston / Dordrecht / London
2 TABLE OF CONTENTS PREFACE ix I ELECTRONIC STRUCTURE AND QUANTUM DYNAMICS l, 1. From First Principles to Predictions of New Properties /. С Phillips 1 2. Density Functional Theory and Computational Materials Physics L. Sham Modeling Materials by Ab Initio Molecular Dynamics R. Car^ Empirical Pseudopotentials for Semiconductors J. R. Chelikowsky Total Energy Calculations of Solids Using Pseudopotentials С Hwang, S. Jhi and J. Ihm Quantum Monte Carlo Methods S. Fahy Quasiparticle Theory of Electron Excitations in Solids S. G. Louie Ab Initio Statistical Mechanics /. D. Joannopoulos First Principles Molecular Dynamics with Variable Cell Shape R. Wentzcovitch New Approach to Pseudopotential Construction D. Hamann 129
3 vi П SEMICONDUCTORS, INSULATORS AND METALS 11. Raman Scattering in Semiconductors with Reduced Translational Invariance M. Cardona New Prospective in Molecular Beam Growth M. Balkanski, M. Eddrief and he Thanh Vinh First Principles and Second Principles (Semiempirical) Pseudopotentials A. Zunger Microscopic Theory of the Properties of Semiconductor Heterojunctions M. Hybertsen Total Dielectric Function Treatment of Electron and Phonon Response in Solids D. Penn, S. P. Lewis and M. L. Cohen Unusual Properties of Impuritiesj and Defects: Challenges and Opportunities J. Chadi Boltzmann Theory and Resistivity of Metals P. Allen 219 Ш SURFACES, INTERFACES AND CLUSTERS 18. Origins and Consequences of Surface Stress D. Vanderbilt First Principles Quasiparticle Calculations for Semiconductor Surfaces /. Northrup Metal Surface Reconstructions С. Т. Chan and К. М. Ho 273
4 Vll 21. Shell Structure in Metal Clusters M. Y. Chou Electronics Properties in Quantum Dots C. Y. Fong, В. М. Klein and J. Nelson Chemical Reactivity Theory for Physicists: A Work in Progress M. H. Cohen, M. V. Ganduglia-Priovano, V. Natoli and J. Kudrnovsky 315 IV MATERIALS UNDER PRESSURE 24. High Pressure Phase Diagram of Silicon: A Model System in Condensed Matter Physics G. Martinez Charge Transfer Gap Closure in Transition Metal Halides Under Pressure A. L. Chen and P. Yu High Pressure Phases of Semiconductors K. J. Cßang Metallic Hydrogen T. Barbee Ab Initio Pseudopotential Methods for Oxides: a-quartz Near the Amorphous Transition N. Binggeli and J. R. Chelikowsky 387 V SUPERCONDUCTIVITY 29. The Unusual High Temperature Superconductors: HgBa 2 Ca n. 1 Cu n 02 n with n=l,2,3... P. Chu Intercalating High T c Oxide Superconductors A. Zettl, W. A. Vareka and X.-D. Xiang 425
5 Vlll 31. Regularities Among the Classes of High Temperature Superconductors: Questions of Pressure W. Pickett and D. J. Singh Electronic Structure of Hole-Doped Copper Oxides and a New Mechanism of High Temperature Superconductivity H. Kamimura 465 VI FULLERENES, SUPERHARD MATERIALS AND OTHER NOVEL MATERIALS 33. Electronic Structure of Fullerenes and Füllendes 5. Saito Superconductivity in Alkali Fullerenes J. L. Martins Photoemission and Optical Properties of C 60 Fullerites * > E. L. Shirley and S. G. Louie Predicting New Hard Materials A. Liu 531 INDEX 545 /
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