Rational approximation to the Fermi–Dirac function with applications in density functional theory
✍ Scribed by Roger B. Sidje; Yousef Saad
- Publisher
- Springer US
- Year
- 2010
- Tongue
- English
- Weight
- 747 KB
- Volume
- 56
- Category
- Article
- ISSN
- 1017-1398
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📜 SIMILAR VOLUMES
Expressions for the various physical parameters of the ideal Fermi-Dirac gas in two dimensions are derived and compared to the corresponding threedimensional expressions. These derivations show that the Fermi-Dirac functions most applicable to the two-dimensional problem are Fo(\*7), FI(.7), and F~o
The application of density functional theory to complex systems requires simplifications. We describe our methodology, which uses the Harris functional, and its self-consistent generalization to ionic systems as well as its extension to hydrogen-bonded systems. We give brief examples of the applicat
A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-Born᎐Oppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ž . the energy, particle densities, interparticle distance, and hy
We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit. A reformulation of the recent work of T. Papenbrock [1] in the language of fractional exclusion statistics allows us to obtain an estimate of the universal factor, ξ~3D~, in th