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Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional.

Rushton, P. P. and Tozer, D. J. and Clark, S. J. (2002) 'Description of exchange and correlation in the strongly inhomogeneous electron gas using a nonlocal density functional.', Physical review B., 65 (19). p. 193106.

Abstract

We present exchange-correlation energy densities exc , total energies Exc, and holes, calculated for strongly inhomogeneous electron gases using the nonlocal weighted density approximation. The results closely resemble variational Monte Carlo simulations performed recently @Phys. Rev. Lett. 87, 036401 ~2001!#, demonstrating the effectiveness of a nonlocal density functional description.

Item Type:Article
Keywords:Generalized gradient approximation, Correlation energy, Ground-state, Systems, Molecules, Formalism, Atoms.
Full text:PDF - Published Version (222Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1103/PhysRevB.65.193106
Publisher statement:© 2002 by The American Physical Society. All rights reserved.
Record Created:28 Nov 2006
Last Modified:15 Sep 2010 16:25

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