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Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional
Author(s) -
Cordero N. A.,
Gritsenko O. V.,
Rubio A.,
BalbáS L. C.,
Alonso J. A.
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.560520425
Subject(s) - spin density , local density approximation , coulomb , ionization , density functional theory , correlation , atomic physics , chemistry , series (stratigraphy) , spin (aerodynamics) , physics , quantum mechanics , computational chemistry , ion , condensed matter physics , thermodynamics , mathematics , electron , paleontology , geometry , biology
We calculate the first ionization potential of atoms (3 ⩽ Z ⩽ 54) by means of a nonlocal density functional approach and the results are compared with those obtained using other recent density functional approaches based on density gradients. In these calculations, we use a nonlocal weighted spin‐density approximation of exchange effects and a local spin‐density approximation of Coulomb correlation, both based on novel forms of the pair‐correlation functions. We also calculate the total energies of the He, Be, and Ne isoelectronic series. © 1994 John Wiley & Sons, Inc.