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Description of correlated densities for few‐electron atoms by simple functional forms
Author(s) -
Porras I.,
Arias De Saavedra F.
Publication year - 1999
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(1999)71:6<443::aid-qua1>3.0.co;2-6
Subject(s) - simple (philosophy) , electron , electron density , chemistry , function (biology) , atomic physics , computational chemistry , density functional theory , statistical physics , physics , molecular physics , quantum mechanics , philosophy , epistemology , evolutionary biology , biology
Simple analytical functional forms for the electron density of two‐ and three‐electron atoms which reproduce fairly the correlated ( exact ) values are presented. The procedure is based on the fitting of an auxiliary f ( r ) function which has adequate properties for this purpose and can be extended to more complex atoms. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 443–454, 1999