The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation

Authors

John A. Parkhill, University of California, Berkeley
Jeng-Da Chai, University of California, Berkeley
Anthony D. Dutoi, University of California, BerkeleyFollow
Martin Head-Gordon, University of California, Berkeley

Document Type

Article

Publication Title

Chemical Physics Letters

Department

Chemistry

ISSN

0009-2614

Volume

478

Issue

4--6

DOI

10.1016/j.cplett.2009.07.052

First Page

283

Last Page

286

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.

Recommended Citation

Parkhill, J. A., Chai, J., Dutoi, A. D., & Head-Gordon, M. (2009). The Exchange Energy of a Uniform Electron Gas Experiencing a New, Flexible Range Separation. Chemical Physics Letters, 478(4--6), 283–286. DOI: 10.1016/j.cplett.2009.07.052
https://scholarlycommons.pacific.edu/cop-facarticles/215