Kohn-Sham Theory for Ground-State Ensembles

Journal Article · Mon Aug 27 00:00:00 EDT 2001 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.87.093001· OSTI ID:40277448

Ullrich, C A; Kohn, W

An electron density distribution n(r) which can be represented by that of a single-determinant ground state of noninteracting electrons in an external potential v(r) is called pure-state v -representable (P-VR). Most physical electronic systems are P-VR. Systems which require a weighted sum of several such determinants to represent their density are called ensemble v -representable (E-VR). This paper develops formal Kohn-Sham equations for E-VR physical systems, using the appropriate coupling constant integration. It also derives local density- and generalized gradient approximations, and conditions and corrections specific to ensembles.

• Sponsoring Organization: (US)
• OSTI ID: 40277448
• Journal Information: Physical Review Letters, Vol. 87, Issue 9; Other Information: DOI: 10.1103/PhysRevLett.87.093001; Othernumber: PRLTAO000087000009093001000001; 010136PRL; PBD: 27 Aug 2001; ISSN 0031-9007
• Publisher: The American Physical Society
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COUPLING CONSTANTS
DISTRIBUTION
ELECTRON DENSITY
ELECTRONS
GROUND STATES