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

By: Cesare Pisani (Editor)

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Paperback | 18 November 1996

At a Glance

Paperback
344 Pages

Dimensions(cm)
23.39 x 15.6 x 1.83

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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.

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You Can Find This Book In

Non-Fiction Science Chemistry Crystallography Physics Quantum Physics & Quantum Mechanics & Quantum Field Theory Materials & States of Matter Condensed Matter Physics including Liquid State & Solid State Physics Organic Chemistry Physical Chemistry Quantum & Theoretical Chemistry Engineering & Technology

Mechanical Engineering & Materials Materials Science Gardening

Crystal Lattices and Crystal Symmetry	p. 1
The Language of Band Theory	p. 31
Ab-Initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems	p. 47
Reciprocal Space Integration and Special-Point Techniques	p. 77
Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals	p. 91
Hartree-Fock Treatment of Spin-Polarized Crystals	p. 101
The Quantum Theory of Periodic Systems on Modern Computers	p. 113
The CRYSTAL Code	p. 125
Description of an LAPW DF Program (WIEN95)	p. 139
A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies	p. 155
Total Energy and Related Properties	p. 179
Lattice Dynamics and Thermodynamic Properties	p. 209
Loss of Symmetry in Crystals: Surfaces and Local Defects	p. 227
One-Electron Density Matrices and Related Observables	p. 245
Macroscopic Dielectric Polarization: Hartree-Fock Theory	p. 273
The Hubbard Models and Superconductivity	p. 289
Schedule of the 1994 GICC School of Computational Chemistry	p. 321
B Subject Index	p. 323
C List of Acronyms	p. 328
Table of Contents provided by Blackwell. All Rights Reserved.

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

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Paperback

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