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Cover Art
Author Pisani, Cesare.

Title Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials [electronic resource] / edited by Cesare Pisani.

Published Berlin, Heidelberg : Springer Berlin Heidelberg, 1996.


Location Call No. Status
Physical description 1 online resource (vii, 328 pages).
Series Lecture Notes in Chemistry, 0342-4901 ; 67
Lecture notes in chemistry ; 67.
Contents 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.
Summary 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.
Subject Chemistry.
Chemistry, Organic.
Physical organic chemistry.
Electronic books.
ISBN 9783642614781 (electronic bk.)
3642614787 (electronic bk.)