Electronic structure calculations for solids and molecules : theory and computational methods /
Kohanoff, Jorge José.
Electronic structure calculations for solids and molecules : theory and computational methods / Jorge Kohanoff. - Cambridge : Cambridge University Press, 2006. - 1 online resource (xxii, 348 pages) : illustrations - Condensed matter physics, nanoscience and mesoscopic physics . - Condensed matter physics, nanoscience and mesoscopic physics. .
Includes bibliographical references and index.
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).
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.
9780511648311 (electronic bk.) 0511648316 (electronic bk.) 0511190875 (electronic bk. ; Adobe Reader) 9780511190872 (electronic bk. ; Adobe Reader) 0511190557 9780511190551 0511189915 (electronic bk. ; Adobe Reader) 9780511189913 (electronic bk. ; Adobe Reader) 9780511755613 0511755619 051156175X 9780511561757 (hbk.) (hbk.)
EBL273627 eBook Library http://www.eblib.com 2827EB96-1ECD-4804-954B-30943E11DE56 OverDrive, Inc. http://www.overdrive.com
Hartree-Fock approximation.
Density functionals.
Condensed matter--Computer simulation.
Fonctionnelles densité.
Méthode d'approximation Hartree-Fock.
Matière condensée--Simulation par ordinateur.
SCIENCE--Chemistry--Physical & Theoretical.
Condensed matter--Computer simulation.
Density functionals.
Hartree-Fock approximation.
Electronic books.
Electronic books.
QD462.6.D45 / K64 2006eb
541.22
Electronic structure calculations for solids and molecules : theory and computational methods / Jorge Kohanoff. - Cambridge : Cambridge University Press, 2006. - 1 online resource (xxii, 348 pages) : illustrations - Condensed matter physics, nanoscience and mesoscopic physics . - Condensed matter physics, nanoscience and mesoscopic physics. .
Includes bibliographical references and index.
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).
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.
9780511648311 (electronic bk.) 0511648316 (electronic bk.) 0511190875 (electronic bk. ; Adobe Reader) 9780511190872 (electronic bk. ; Adobe Reader) 0511190557 9780511190551 0511189915 (electronic bk. ; Adobe Reader) 9780511189913 (electronic bk. ; Adobe Reader) 9780511755613 0511755619 051156175X 9780511561757 (hbk.) (hbk.)
EBL273627 eBook Library http://www.eblib.com 2827EB96-1ECD-4804-954B-30943E11DE56 OverDrive, Inc. http://www.overdrive.com
Hartree-Fock approximation.
Density functionals.
Condensed matter--Computer simulation.
Fonctionnelles densité.
Méthode d'approximation Hartree-Fock.
Matière condensée--Simulation par ordinateur.
SCIENCE--Chemistry--Physical & Theoretical.
Condensed matter--Computer simulation.
Density functionals.
Hartree-Fock approximation.
Electronic books.
Electronic books.
QD462.6.D45 / K64 2006eb
541.22