Density functionals from LDA to GGA

For ab initio calculations in quantum chemistry, materials science, biochemistry, and nanoelectronics, the Kohn–Sham density functional theory is a widely used method to solve the ground-state many-electron problem. Density functional theory requires approximations for the exchange–correlation (xc)...

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Vydáno v:	Computational materials science Ročník 11; číslo 2; s. 122 - 127
Hlavní autoři:	Ziesche, Paul, Kurth, Stefan, Perdew, John P.
Médium:	Journal Article Konferenční příspěvek
Jazyk:	angličtina
Vydáno:	Amsterdam Elsevier B.V 01.04.1998 Elsevier Science
Témata:	Algorithms for functional approximation Exact sciences and technology Mathematical methods in physics Numerical approximation and analysis Physics Ground states Theoretical study Density functional method N-body problems Local spin density approximation Ab initio calculations Non empirical method Exchange interactions Local density approximation Electron gas
ISSN:	0927-0256, 1879-0801
On-line přístup:	Získat plný text
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Popis
Shrnutí:	For ab initio calculations in quantum chemistry, materials science, biochemistry, and nanoelectronics, the Kohn–Sham density functional theory is a widely used method to solve the ground-state many-electron problem. Density functional theory requires approximations for the exchange–correlation (xc) energy as a functional of the density. The simplest approximations are the local density approximation (LDA) and the local spin density (LSD) approximation, which employ the xc energy of the (respectively, spin-unpolarized and spin-polarized) uniform electron gas as an input. Generalized gradient approximations (GGA's) go beyond the LDA and LSD descriptions by including density gradients, and improve calculated results significantly. Some GGA success stories are summarized.
ISSN:	0927-0256 1879-0801
DOI:	10.1016/S0927-0256(97)00206-1