THE ADIABATIC CONNECTION METHOD - A NONEMPIRICAL HYBRID

Authors
BURKE K ERNZERHOF M PERDEW JP
Citation
K. Burke et al., THE ADIABATIC CONNECTION METHOD - A NONEMPIRICAL HYBRID, Chemical physics letters, 265(1-2), 1997, pp. 115-120
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
265
Issue
1-2
Year of publication
1997
Pages
115 - 120
Database
ISI
SICI code
0009-2614(1997)265:1-2<115:TACM-A>2.0.ZU;2-1
Abstract
For systems in which generalized gradient approximations (GGAs) work b etter for exchange-correlation energies than for exchange alone, a sim ple hybrid of GGA energies with the exact exchange energy is derived w hich improves the GGA result. A criterion is given which shows when th is hybrid makes the greatest improvement. Results for molecules are gi ven, showing that multiply bonded systems are most improved.