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Article
The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation
Chemical Physics Letters
  • John A. Parkhill, University of California, Berkeley
  • Jeng-Da Chai, University of California, Berkeley
  • Anthony D. Dutoi, University of California, Berkeley
  • Martin Head-Gordon, University of California, Berkeley
Document Type
Article
Department
Chemistry
DOI
10.1016/j.cplett.2009.07.052
Publication Date
8-1-2009
Abstract

The exchange energy of a uniform electron gas which experiences a two-parameter separation of the Coulomb interaction is derived as a local functional of the electron density. The two parameter range separator allows separate control of where and how rapidly the Coulomb interaction is switched off. The usefulness of the functional is briefly assessed by combination with a recently published pair of exchange and correlation functionals. The self-interaction error of noble-gas dimer cation dissociation is found to be reduced while thermochemistry is relatively unperturbed. These results suggest that changes in attenuator shape can improve range-separated functionals.

Citation Information
John A. Parkhill, Jeng-Da Chai, Anthony D. Dutoi and Martin Head-Gordon. "The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation" Chemical Physics Letters Vol. 478 Iss. 4--6 (2009) p. 283 - 286 ISSN: 0009-2614
Available at: http://works.bepress.com/anthony-dutoi/71/