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Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters
Author(s) -
Alonso J. A.,
Balbás L. C.,
Rubio A.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560508
Subject(s) - density functional theory , kinetic energy , local density approximation , chemistry , correlation , atomic physics , physics , energy exchange , statistical physics , quantum mechanics , mathematics , geometry , atmospheric sciences
The local density approximation ( LDA ) to exchange and correlation effects has well‐known limitations. The nonlocal weighted density approximation ( WDA ) corrects some of those defects. This is illustrated here by applications to free atoms and small atomic clusters. The WDA also induces a nonlocal kinetic energy functional that is tested for atoms. © 1995 John Wiley & Sons, Inc.