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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

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Cover of 'Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials'

Table of Contents

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    Book Overview
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    Chapter 1 Crystal Lattices and Crystal Symmetry
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    Chapter 2 The Language of Band Theory
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    Chapter 3 Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems
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    Chapter 4 Reciprocal Space Integration and Special-Point Techniques
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    Chapter 5 Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals
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    Chapter 6 Hartree-Fock Treatment of Spin-Polarized Crystals
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    Chapter 7 The Quantum Theory of Periodic Systems on Modern Computers
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    Chapter 8 The CRYSTAL code
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    Chapter 9 Description of an LAPW DF Program (WIEN95)
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    Chapter 10 A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies
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    Chapter 11 Total Energy and Related Properties
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    Chapter 12 Lattice Dynamics and Thermodynamic Properties
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    Chapter 13 Loss of Symmetry in Crystals: Surfaces and Local Defects
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    Chapter 14 One-Electron Density Matrices and Related Observables
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    Chapter 15 Macroscopic Dielectric Polarization: Hartree-Fock Theory
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    Chapter 16 The Hubbard Models and Superconductivity
Attention for Chapter 9: Description of an LAPW DF Program (WIEN95)
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