Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations | Zendy

Levy Mel | Zendy; Perdew John P. | Zendy

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Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations

Author(s) -

Levy Mel,

Perdew John P.

Publication year - 1994

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.560490416

Subject(s) - scaling , statistical physics , approximations of π , correlation , set (abstract data type) , hybrid functional , mathematics , energy (signal processing) , physics , density functional theory , quantum mechanics , computer science , geometry , programming language

A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange‐correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density‐scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc.

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