Details

Autor(en) / Beteiligte

• Zhang, Igor Ying
• Xu, Xin
• Jung, Yousung
• Goddard, William A., III

Titel

fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

Ist Teil von

• Proceedings of the National Academy of Sciences - PNAS, 2011-12, Vol.108 (50), p.19896-19900

Ort / Verlag

United States: National Academy of Sciences

Erscheinungsjahr

2011

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• 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 N3 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 N7) and much better than many popular density functional theory methods: B3LYP (4.98), PBE0 (4.36), and PBE (12.10).