The exact equation, called the partial ''homogeneity'' relation, involving the nonadditive kinetic energy functional of the noninteracting electrons is derived within the Kohn᎐Sham theory for subsystems. It has implications for the functional structure, e.g., predicting its explicit dependence upon
The kinetic energy density in Kohn–Sham density functional theory
✍ Scribed by Anirban Bhattacharyya; R.J. Furnstahl
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 287 KB
- Volume
- 747
- Category
- Article
- ISSN
- 0375-9474
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📜 SIMILAR VOLUMES
The performance of four commonly used density functionals VWN, BLYP, BP91, and Becke's original three-parameter approximation to the adiabatic connection formula, referred to herein as the adiabatic connection method or . w ACM was studied with a series of six Gaussian-type atomic basis sets DZP, Ž
We have developed procedures for determining the potential, electron density, and current at a planar metal surface with an applied static field in vacuum. These calculations are made using density-functional theory within the local density Ž . approximation LDA for the Kohn᎐Sham exchange and correl