The importance of Colle–Salvetti for computational density functional theory

Autor:	Nicholas C. Handy
Rok vydání:	2009
Předmět:	Orbital-free density functional theory Computational chemistry Density functional theory Cover (algebra) Statistical physics Physical and Theoretical Chemistry Mathematics Hybrid functional
Zdroj:	Theoretical Chemistry Accounts. 123:165-169
ISSN:	1432-2234 1432-881X
Popis:	The purpose of this presentation is to show the importance of the Colle–Salvetti (Theor Chim Acta 37:329, 1975) paper in the development of modern computational density functional theory. To do this we cover the following topics (1) the Bright Wilson understanding (2) the Kohn–Sham equations (3) local density exchange (4) the exchange-hole (5) generalised gradient approximation for exchange (Becke and Cohen) (6) left–right correlation and dynamic correlation (7) the development of the Lee–Yang–Parr dynamic correlation functional from the Colle–Salvetti paper (8) the early success of GGA DFT. Finally we observe that the the BLYP and OLYP exchange-correlation functionals are not semi-empirical; this may explain their great success.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::386f3981e8028fab6a2b270bb951ebb1 https://doi.org/10.1007/s00214-009-0522-3 Zobrazit plný text záznamu Plný text ve formátu PDF