NONLOCAL FUNCTIONALS FOR EXCHANGE AND CORRELATION IN DENSITY-FUNCTIONAL THEORY - APPLICATION TO ATOMS AND TO SMALL ATOMIC CLUSTERS

Authors
ALONSO JA BALBAS LC RUBIO A
Citation
Ja. Alonso et al., NONLOCAL FUNCTIONALS FOR EXCHANGE AND CORRELATION IN DENSITY-FUNCTIONAL THEORY - APPLICATION TO ATOMS AND TO SMALL ATOMIC CLUSTERS, International journal of quantum chemistry, 56(5), 1995, pp. 499-508
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
56
Issue
5
Year of publication
1995
Pages
499 - 508
Database
ISI
SICI code
0020-7608(1995)56:5<499:NFFEAC>2.0.ZU;2-Z
Abstract
The local density approximation (LDA) to exchange and correlation effe cts has well-known limitations. The nonlocal weighted density approxim ation (WDA) corrects some of those defects. This is illustrated here b y applications to free atoms and small atomic clusters. The WDA also i nduces a nonlocal kinetic energy functional that is tested for atoms. (C) 1995 John Wiley & Sons, Inc.