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

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 19, 页码 -

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AMER INST PHYSICS
DOI: 10.1063/1.3663871

关键词

gradient methods; HF calculations

资金

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

向作者/读者索取更多资源

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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