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
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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 |
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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 |
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