Electronic structure calculations for solids and molecules [Elektronisk resurs] theory and computational methods / Jorge Kohanoff.

• Cover; Half-title; Title; Copyright; Dedication; Contents; Preface; Symbols; Acronyms; 1 The problem of the structure of matter; 2 The electronic problem; 3 Quantum many-body theory: chemical approaches; 4 Density functional theory; 5 Exchange and correlation in DFT: approximations and their performances; 6 Solving the electronic problem in practice; 7 Atomic pseudopotentials; 8 Basis sets; 9 Electronic structure methods; 10 Simplified approaches to the electronic problem; 11 Diagonalization and electronic self-consistency; 12 First-principles molecular dynamics (Car-Parrinello); Index. 

• 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. 

Ämnesord

Molekylstruktur  (sao)

Hartree-Fock approximation  (LCSH)

Electronic structure  (LCSH)

Density functionals  (LCSH)

Condensed matter  -- Computer simulation (LCSH)

Molecular structure  (LCSH)

Indexterm och SAB-rubrik

Electronic books

Klassifikation

541.22 (DDC)

Uceeb (kssb/8 (machine generated))