Efficient construction of exchange and correlation potentials by inverting the Kohn–Sham equations
✍ Scribed by Kananenka, Alexei A.; Kohut, Sviataslau V.; Gaiduk, Alex P.; Ryabinkin, Ilya G.; Staroverov, Viktor N.
- Book ID
- 120862118
- Publisher
- American Institute of Physics
- Year
- 2013
- Tongue
- English
- Weight
- 660 KB
- Volume
- 139
- Category
- Article
- ISSN
- 0021-9606
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
In this paper we consider the semi-infinite jellium and structureless pseudopotential models of a metal surface and derive the exact analytical asymptotic structure in the classically forbidden region of (i) the Slater exchange potential V s x (r), (ii) the Kohn Sham exchange potential & x (r), and
An approximation scheme was developed for the Kohn᎐Sham exchange᎐correlation potential v , making use of a partitioning of v into a long-range screening v and xc x c scr a short-range response v component. For the response part, a model v mod was used, res p res p which represents v as weighted orbi