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

Häftad, Engelska, 1996

Del 67 i serien Lecture Notes in Chemistry

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Beskrivning

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.

Produktinformation

Utgivningsdatum:1996-11-18
Mått:155 x 235 x 19 mm
Vikt:522 g
Format:Häftad
Språk:Engelska
Serie:Lecture Notes in Chemistry
Antal sidor:332
Upplaga:1996
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783540616450

Utforska kategorier

Fysikalisk kemi inom Naturvetenskap och teknik
Kemi inom Naturvetenskap och teknik
Materietillstånd inom Naturvetenskap och teknik

Innehållsförteckning

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.