Mirtschink, Andre and Seidl, Michael and Gori-Giorgi, Paola (2012) Energy Densities in the Strong-Interaction Limit of Density Functional Theory. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (9). pp. 3097-3107. ISSN 1549-9618,
Full text not available from this repository. (Request a copy)Abstract
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small atoms and small model quantum dots (Hooke's atoms) are compared with available approximations defined in the same gauge. The idea of a local interpolation along the adiabatic connection is discussed, comparing the energy densities of the Kohn-Sham, the physical, and the strong-interacting systems. We also use our results to analyze the local version of the Lieb-Oxford bound, widely used in the construction of approximate exchange-correlation functionals.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXCHANGE-CORRELATION-ENERGY; LOCAL KINETIC-ENERGY; GENERALIZED GRADIENT APPROXIMATION; ADIABATIC CONNECTION; ELECTRONIC-STRUCTURE; ASYMPTOTIC-BEHAVIOR; QUANTUM-MECHANICS; HARTREE-FOCK; SYSTEMS; THERMOCHEMISTRY; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Matthias Brack Physics > Institute of Theroretical Physics > Alumni or Retired Professors |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 06 May 2020 06:59 |
| Last Modified: | 06 May 2020 06:59 |
| URI: | https://pred.uni-regensburg.de/id/eprint/18146 |
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