A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
Zhang, Igor Ying
Jung, Yousung（Korea Adv Inst Sci & Technol）
Iii, William A. Goddard（Korea Adv Inst Sci & Technol）
- 化学化工－已发表论文 
We develop and validate the XYGJ-OS functional, based on the adiabatic connection formalism and Gorling-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).
CitationPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA，2011,108（50）：19896-19900