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Improved correlation energy functional
Author(s) -
Koures Antonios G.,
Harris Frank E.
Publication year - 1996
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/(sici)1097-461x(1996)59:1<3::aid-qua1>3.0.co;2-1
Subject(s) - parametrization (atmospheric modeling) , connection (principal bundle) , correlation , density functional theory , energy (signal processing) , statistical physics , physics , mathematics , quantum mechanics , geometry , radiative transfer
Irregularities in the connection of the high‐ and low‐density forms of the Perdew‐Zunger correlation energy functional lead to computational difficulties that are removed by a new parametrization. These parametrizations and a number of other correlation functionals are compared and discussed. © 1996 John Wiley & Sons, Inc.