Nonlocal WDA functional capable of describing the image potential of a metallic surface | Zendy

GarcíaGonzález P. | Zendy; Alvarellos J. E. | Zendy; Chacón E. | Zendy; Tarazona P. | Zendy

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Nonlocal WDA functional capable of describing the image potential of a metallic surface

Author(s) -

GarcíaGonzález P.,

Alvarellos J. E.,

Chacón E.,

Tarazona P.

Publication year - 2002

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.10413

Subject(s) - isotropy , scaling , anisotropy , function (biology) , surface (topology) , correlation , chemistry , work function , work (physics) , physics , metal , yield (engineering) , thermodynamics , condensed matter physics , quantum mechanics , mathematics , geometry , evolutionary biology , biology , organic chemistry

It is known that the exchange‐correlation (XC) potential v XC obtained using the nonlocal weighted density approximation (WDA) does not yield the image behavior −1/4 z outside a metal surface. This limitation might be due to the fact that the WDA is based on an isotropic scaling of the electron pair correlation function. In this work we present a WDA scheme based on an anisotropic scaling for the pair correlation function showing that, in this case, the potential v XC has the correct imagelike decay. This new scheme does not entail a significant additional effort if compared with the standard WDA method. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003

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