Back to Search Start Over

Perturbative density functional approximation in the view of weighted density concept and beyond

Authors :
Shiqi Zhou
Source :
Chemical Physics Letters. 385:208-213
Publication Year :
2004
Publisher :
Elsevier BV, 2004.

Abstract

Functional expansion of non-uniform first-order direct correlation function (DCF) around bulk density is rewritten with the concept of weighted density, it is found that the resulting first-order expansion term is actually the first-order expansion term of the Taylor series expansion of the uniform first-order DCF with weighted density as its density argument, the higher-order terms are incorporated into the first-order expansion approximation by Lagrangian theorem. Based on the functional integration view, the present Letter devises a numerical procedure to predict excess Helmholtz free energy from the approximation for the non-uniform first-order DCF. The physical foundation of the present discussion also applies to electronic density functional theory.

Details

ISSN :
00092614
Volume :
385
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........502547ea2789005a3ebcf3f625cc0238
Full Text :
https://doi.org/10.1016/j.cplett.2003.12.098