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Perturbative density functional approximation in the view of weighted density concept and beyond
- 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.
- Subjects :
- Orbital-free density functional theory
Runge–Gross theorem
General Physics and Astronomy
Hybrid functional
symbols.namesake
Correlation function (statistical mechanics)
Computational chemistry
Helmholtz free energy
symbols
Taylor series
Density functional theory
Statistical physics
Physical and Theoretical Chemistry
Electronic density
Mathematics
Subjects
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