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Improved constraint satisfaction in a simple generalized gradient approximation exchange functional

Published:2012-04-14 Issue:14 Volume:136 Page:144115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Vela Alberto,Pacheco-Kato Juan C.,Gázquez José L.,del Campo Jorge M.,Trickey S. B.

Funder

U.S. Department of Energy

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3701132

Reference54 articles.

1. Progress in the development of exchange-correlation functionals

2. Variable Lieb–Oxford bound satisfaction in a generalized gradient exchange-correlation functional

3. Generalized Gradient Approximation Made Simple

4. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

5. Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

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