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Self‐consistent field calculations using two‐body density functionals for correlation energy component: I. Atomic systems
Author(s) -
Moscardó F.,
PérezJiménez Angel J.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199812)19:16<1887::aid-jcc9>3.0.co;2-h
Subject(s) - virial theorem , dipole , ionization energy , electronic correlation , chemistry , component (thermodynamics) , eigenvalues and eigenvectors , field (mathematics) , atomic physics , ionization , computational chemistry , thermodynamics , physics , quantum mechanics , electron , mathematics , ion , galaxy , pure mathematics
Self‐consistent field calculations are done using two‐body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo‐eigenvalue equations analogous to the Kohn–Sham ones. The examples studied include atomic systems from He to Ar. The values obtained for ionization potentials, electron affinities, dipole polarizabilities, and virial ratios from these calculations are given, and the effect of exchange is addressed. The results obtained are in good agreement with experimental values, and are of the same quality as those given by accurate exchange‐correlation functionals. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1887–1898, 1998