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" Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials "
edited by Cesare Pisani.
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BL
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| Record Number
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751844
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b571803
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| Main Entry
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edited by Cesare Pisani.
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| Title & Author
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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials\ edited by Cesare Pisani.
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| Publication Statement
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Berlin, Heidelberg : Springer Berlin Heidelberg, 1996
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| Series Statement
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Lecture notes in chemistry, 67.
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| Page. NO
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(vii, 328 pages)
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| ISBN
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3642614787
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: 9783642614781
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| Contents
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Crystal Lattices and Crystal Symmetry --; The Language of Band Theory --; Ab-initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems --; Reciprocal Space Integration and Special Point Techniques --; Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals --; Hartree-Fock Treatment of Spin-polarized Crystals --; The Quantum Theory of Periodic Systems on Modern Computers --; The CRYSTAL Code --; Description of an LAPW DF Program (Wien 95) --; A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies --; Total Energy and Related Properties --; Lattice Dynamics and Thermodynamic Properties --; Loss of Symmetry in Crystals: Surfaces and Local Defects --; One-electron Density Matrix and Related Observables --; Macroscopic Dielectric Polarization: Hartree-Fock Theory --; The Hubbard Model and Superconductivity.
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| Abstract
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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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| Subject
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Chemistry, Organic.
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Chemistry.
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Physical organic chemistry.
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| LC Classification
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QC176.A1E358 1996
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| Added Entry
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Cesare Pisani
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