Quantum-mechanical ab-initio calculation of the properties of crystalline materials
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Bibliographic Information
Quantum-mechanical ab-initio calculation of the properties of crystalline materials
（Lecture notes in chemistry, 67）
Springer-Verlag, c1996
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Note
Fourth School of Computational Chemistry of the Italian Chemical Society, held in Torino on 19-24 September 1994.--Forward
Includes bibliographical references and index
Description and Table of Contents
Description
A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Table of Contents
1 Crystal Lattices and Crystal Symmetry.- 2 The Language of Band Theory.- 3 Ab-Initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems.- 4 Reciprocal Space Integration and Special-Point Techniques.- 5 Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals.- 6 Hartree-Fock Treatment of Spin-Polarized Crystals.- 7 The Quantum Theory of Periodic Systems on Modern Computers.- 8 The CRYSTAL Code.- 9 Description of an LAPW DF Program (WIEN95).- 10 A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies.- 11 Total Energy and Related Properties.- 12 Lattice Dynamics and Thermodynamic Properties.- 13 Loss of Symmetry in Crystals: Surfaces and Local Defects.- 14 One-Electron Density Matrices and Related Observables.- 15 Macroscopic Dielectric Polarization: Hartree-Fock Theory.- 16 The Hubbard Models and Superconductivity.- A Schedule of the 1994 GICC School of Computational Chemistry.- B Subject Index.- C List of Acronyms.
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