ISSN:
1432-2234
Keywords:
Atomic exchange energy
;
Gradient-corrected functional
;
Kinetic energy functional
;
First-order gradient correction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Spurred by earlier discoveries by Deb and others that a first-order correction in the kinetic energy functional leads to an improved kinetic energy, a first-order gradient term is studied as a component of the gradient-corrected functional for atomic exchange energy. This term is shown to improve the local density approximation to the exchange energy more than does the usual second-order gradient correction. The imperative of systematically deriving this gradient correction is discussed but not resolved.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113210
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