A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
Igor Ying Zhang, Xin Xu, Yousung Jung, William A. Goddard III
2011Proc. Natl. Acad. Sci. U.S.A., 108(50), 19896-19900170cited
Abstract
We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Görling-Levy perturbation theory to second order and using the opposite-spin (OS) ansatz combined with locality of electron correlation. XYGJ-OS with local implementation scales as N^3 with an overall accuracy of 1.28 kcal/mol for thermochemistry, bond dissociation energies, reaction barrier heights, and nonbonded interactions, comparable to that of 1.06 kcal/mol for the accurate coupled-cluster based G3 method (scales as N^7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).
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Cite this publication
Zhang, I. Y., Xu, X., Jung, Y., & III, W. A. G. (2011). A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. *Proc. Natl. Acad. Sci. U.S.A.*, *108*(50), 19896-19900. https://doi.org/10.1073/pnas.1115123108