4.7 Article

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 19, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3663871

Keywords

gradient methods; HF calculations

Funding

  1. National Science Foundation [CHE09-56776]
  2. Direct For Mathematical & Physical Scien
  3. Division Of Chemistry [0956776] Funding Source: National Science Foundation

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We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3663871]

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