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Structure of the correlation–kinetic component of the Kohn–Sham exchange potential in atoms and at metal surfaces

✍ Scribed by Alexander Solomatin; Viraht Sahni

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
296 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 energy. The Pauli term is the work done W r in x KS Ž . the field E E E E E r obtained by Coulomb's law from the Fermi hole charge distribution x constructed from the Kohn᎐Sham orbitals. The correlation᎐kinetic term is the work done Ž1. Ž . Ž1. Ž . W r in the field Z r derived from the kinetic-energy᎐density tensor involving the t t c c

first-order correction to the Kohn᎐Sham single-particle density matrix. The sum of these fields is conservative, so that the total work done is path-independent. There is no KS w x explicit correlation᎐kinetic contribution to the ''exchange'' energy E . Its contribution x Ž . is manifested via the Kohn᎐Sham orbitals generated via the potential v r . The functional x KS w x KS Ž .

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