Exact treatment of exchange in Kohn-Sham band-structure schemes
✍ Scribed by Görling, Andreas
- Book ID
- 125496716
- Publisher
- The American Physical Society
- Year
- 1996
- Tongue
- English
- Weight
- 136 KB
- Volume
- 53
- Category
- Article
- ISSN
- 1098-0121
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📜 SIMILAR VOLUMES
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
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