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Exact exchange kernel for time‐dependent density‐functional theory
Author(s) -
Görling Andreas
Publication year - 1998
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/(sici)1097-461x(1998)69:3<265::aid-qua6>3.0.co;2-t
Subject(s) - density functional theory , time dependent density functional theory , statistical physics , kernel (algebra) , functional theory , mathematics , computational chemistry , physics , chemistry , pure mathematics
An exact expression for the exchange kernel of time‐dependent density‐functional theory, the frequency‐dependent functional derivative of the exchange potential with respect to the density, is derived. The expression is simple enough to be applied in practice. A simple and transparent derivation of the coupled Kohn–Sham equation of time‐dependent density‐functional theory is given. Modified coupled Kohn–Sham equations are presented that are especially well suited for an “exact‐exchange” treatment of excitation energies, polarizabilities, and other linear response properties. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 265–277, 1998