First-order gradient correction for the exchange-energy density functional for atoms

Zhou, Zhongxiang ; Chattaraj, P. K. ; Parr, Robert G. ; Lee, Chengteh (1992) First-order gradient correction for the exchange-energy density functional for atoms Theoretical Chemistry Accounts: Theory, Computation, and Modeling / Theoretica Chimica Acta, 84 (3). pp. 237-243. ISSN 1432-881X

Full text not available from this repository.

Official URL: http://www.springerlink.com/content/uq212215230u71...

Related URL: http://dx.doi.org/10.1007/BF01113210

Abstract

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.

Item Type:Article
Source:Copyright of this article belongs to Springer.
Keywords:Atomic Exchange Energy; Gradient-corrected Functional; Kinetic Energy Functional; First-order Gradient Correction
ID Code:71244
Deposited On:24 Nov 2011 08:34
Last Modified:24 Nov 2011 08:34

Repository Staff Only: item control page