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 | Zendy

Roberto Peverati | Zendy; Donald G. Truhlar | Zendy

Open Access

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

Author(s) -

Roberto Peverati,

Donald G. Truhlar

Publication year - 2011

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.3663871

Subject(s) - constraint (computer aided design) , hybrid functional , order (exchange) , density gradient , mathematics , correlation , density functional theory , statistical physics , physics , quantum mechanics , geometry , finance , economics

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.

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