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" Electronic structure calculations for solids and molecules : "


Document Type : BL
Record Number : 963588
Doc. No : b717958
Main Entry : Kohanoff, Jorge José.
Title & Author : Electronic structure calculations for solids and molecules : : theory and computational methods /\ Jorge Kohanoff.
Publication Statement : Cambridge :: Cambridge University Press,, 2006.
Series Statement : Condensed matter physics, nanoscience and mesoscopic physics
Page. NO : 1 online resource (xxii, 348 pages) :: illustrations
ISBN : 0511189915
: : 0511190557
: : 0511190875
: : 051156175X
: : 0511648316
: : 0511755619
: : 9780511189913
: : 9780511190551
: : 9780511190872
: : 9780511561757
: : 9780511648311
: : 9780511755613
: 0521815916
: 9780521815918
Bibliographies/Indexes : Includes bibliographical references and index.
Contents : Theory -- The problem of the structure of matter -- The electronic problem -- Quantum many-body theory : chemical approaches -- Density functional theory -- Exchange and correlation in DFT : approximations and their performances -- Computational methods -- Solving the electronic problem in practice -- Atomic pseudopotentials -- Basis sets -- Electronic structure methods -- Simplified approaches to the electronic problem -- Diagonalization and electronic self-consistency -- First-principles molecular dynamics (Car-Parrinello).
Abstract : This textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.
Subject : Condensed matter-- Computer simulation.
Subject : Density functionals.
Subject : Hartree-Fock approximation.
Subject : Fonctionnelles densité
Subject : Hartree-Fock, Méthode d'approximation.
Subject : Matière condensée-- Simulation par ordinateur.
Subject : Condensed matter-- Computer simulation.
Subject : Density functionals.
Subject : Hartree-Fock approximation.
Subject : SCIENCE-- Chemistry-- Physical Theoretical.
Dewey Classification : ‭541.22‬
LC Classification : ‭QD462.6.D45‬‭K64 2006eb‬
copyhttps://lib.clisel.com/site/catalogue/963588
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