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Proof of finiteness of Kohn–Sham theory electron interaction potential at the nucleus of atoms
Author(s) -
Qian Zhixin,
Sahni Viraht
Publication year - 2000
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 - 10.1002/1097-461x(2000)79:4<205::aid-qua1>3.0.co;2-y
Subject(s) - kohn–sham equations , nucleus , density functional theory , cusp (singularity) , electron , electron density , physics , atomic physics , atomic nucleus , ion , quantum mechanics , chemistry , mathematics , geometry , biology , microbiology and biotechnology
We employ Kato's theorem to prove that the electron interaction potential of Kohn–Sham density functional theory is finite at the nucleus of spherically symmetric and sphericalized atoms and ions. Therefore, this finiteness is a direct consequence of the electron–nucleus cusp condition for the density. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 205–208, 2000