Work

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

Year: 2011

Type: article

Abstract: 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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.3663871

Authors: Roberto Peverati, Donald G. Truhlar

Institution: University of Minnesota

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funder: National Science Foundation

Award: New Methods for Incorporating Quantum Mechanics in the Treatment of Complex Reactive Dynamical Systems