Use of a nonlocal density approximation for transformation from electron density to electron momentum density

Gadre, Shridhar R. ; Chakravorty, Subhas J. (1987) Use of a nonlocal density approximation for transformation from electron density to electron momentum density The Journal of Chemical Physics, 86 (4). pp. 2224-2228. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v86/i4/p2224_...

Related URL: http://dx.doi.org/10.1063/1.452120

Abstract

A new method to extract atomic electron momentum density from the corresponding electron density has been proposed. The method is based upon the nonlocal density approximation (NLDA) due to Gunnarsson, Jonson, and Lundqvist; and to Alonso and Girifalco. The reduced first order density matrix Γ (r/r') is estimated from the atomic electron density ρ (r) by use of an averaged density distribution, ρ (r). The Γ(r'/r'+r) thereby obtained is integrated out to obtain the autocorrelation function B(r) enabling evaluation of electron momentum density γ (p) and <pn> values. The method has been developed for spherically symmetric densities and has been tested out for beryllium, nitrogen, neon, and argon atoms. The <pn> values and momentum densities thus obtained are in a very good agreement with the corresponding Hartree-Fock counterparts.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Electronic Structure; Density Functional Method; Correlation Functions; Beryllium; Nitrogen; Neon; Argon
ID Code:86918
Deposited On:14 Mar 2012 07:49
Last Modified:14 Mar 2012 07:49

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