The Kohn᎐Sham density functional theory ''exchange'' potential v r s x KS w x Ž . KS w x ␦E r␦ r , where E is the ''exchange'' energy functional, is composed of a x x component representative of Pauli correlations and one that constitutes part of the KS Ž . correlation contribution to the kinetic en
Structure of the Pauli and Correlation-Kinetic Components of the Kohn–Sham Exchange Potential at a Metal Surface
✍ Scribed by Alexander Solomatin; Viraht Sahni
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 569 KB
- Volume
- 268
- Category
- Article
- ISSN
- 0003-4916
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
In this article, we derive the analytical asymptotic structure in the Ž . classically forbidden region of atoms of the Kohn᎐Sham KS theory exchange᎐correlation Ž . KS w x Ž . KS w x potential defined as the functional derivative r s ␦ E r␦ r , where E is xc xc xc Ž . the KS exchange᎐correlation ene
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
An analysis of the structure of the optimized effective Kohr-Sham exchange potential v, and its gradient approximations is presented. The potential is decomposed into the Slater potential us and the response of us to density variations, vresp. The latter exhibits peaks that reflect the atomic shell