Title of article
The exchange energy of a uniform electron gas experiencing a new, flexible range separation
Author/Authors
Parkhill، نويسنده , , John A. and Chai، نويسنده , , Jeng-Da and Dutoi، نويسنده , , Anthony D. and Head-Gordon، نويسنده , , Martin، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2009
Pages
4
From page
283
To page
286
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.
Journal title
Chemical Physics Letters
Serial Year
2009
Journal title
Chemical Physics Letters
Record number
1927339
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