Nonlocal functionals for exchange and correlation in density functional theory: Application to atoms and to small atomic clusters | Zendy

Alonso J. A. | Zendy; Balbás L. C. | Zendy; Rubio A. | Zendy

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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.

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