Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional | Zendy

Cordero N. A. | Zendy; Gritsenko O. V. | Zendy; Rubio A. | Zendy; BalbáS L. C. | Zendy; Alonso J. A. | Zendy

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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.

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