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Local hardness revisited: Definition and the spin‐polarized Kohn–Sham formulation of density functional theory
Author(s) -
Garza Jorge,
Robles Juvencio
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.560490308
Subject(s) - kohn–sham equations , density functional theory , work (physics) , chemistry , clearance , energy functional , thermodynamics , physics , computational chemistry , quantum mechanics , medicine , urology
The definition of local hardness is clarified within the Kohn–Sham formulation of the density functional theory. Exact equations for the local hardness of open‐ and closed‐shell electronic systems are derived. It is found that the Kohn–Sham independent particle kinetic energy does not contribute to local hardness. The apparent contradiction with previous work of Parr et al. is cleared up when the local hardness definition is revised. © 1994 John Wiley & Sons, Inc.