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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.