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Design of an exchange functional with correct asymptotics
Author(s) -
Santamaria R.
Publication year - 1997
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(1997)61:6<891::aid-qua2>3.0.co;2-r
Subject(s) - hybrid functional , density functional theory , atomic orbital , electron exchange , statistical physics , exchange interaction , spin density , expression (computer science) , local density approximation , orbital free density functional theory , physics , energy (signal processing) , electron , computational chemistry , quantum mechanics , chemistry , computer science , condensed matter physics , ferromagnetism , programming language
Knowledge of asymptotic conditions on exchange allows for a better design of exchange energy expressions in density functional theory. By working inside an exchange‐only framework, the fulfillment of such conditions by some of the most widely used exchange functionals is discussed. In turn, we propose a model expression which partially meets the energetics and asymptotics of both the exchange energy density and potential. Improvement upon the local spin density approximation without the use of generalized gradient corrections is also presented. Hartree‐Fock orbitals are employed to build electron densities. © 1997 John Wiley & Sons, Inc.