Published December 13, 2011
| Published + Supplemental Material
Journal Article
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A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
Chicago
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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).
Additional Information
© 2011 by the National Academy of Sciences. Contributed by William A. Goddard III, September 21, 2011 (sent for review April 15, 2011). Published online before print November 23, 2011. X.X. acknowledges the support of NSF of China (91027044, 21133004, 20923004), and the Ministry of Science and Technology of China (2007CB815206, 2011CB808505). Y.J. acknowledges the support of National Research Foundation (NRF) of Korea (2010-0023018, 2010-0029034, and 2010-0029728) by the Ministry of Education, Science and Technology (MEST) of Korea. W.A.G. acknowledges the support of USA National Science Foundation (NSF) (ECS-0609128, CTS-0608889), the Center for Catalytic Hydrocarbon Functionalization (Department of Energy, Basic Energy Sciences Award DE-SC0001298), and Office of Naval Research-Defense Advanced Research Projects Agency [ONR-DARPA_ (PROM N00014-06-1-0938 and N00014-05-1-0778)]. Y.J. and W.A.G. have also been supported by the World Class University (WCU) (NRF R-31-2008-000-10055-0) program funded by the Ministry of Education, Science and Technology. Author contributions: X.X., Y.J., and W.A.G. designed research; I.Y.Z., X.X., and Y.J. performed research; I.Y.Z., X.X., Y.J., and W.A.G. analyzed data; and I.Y.Z., X.X., Y.J., and W.A.G. wrote the paper.Attached Files
Published - Zhang2011p16645P_Natl_Acad_Sci_Usa.pdf
Supplemental Material - pnas.1115123108_SI.pdf
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Additional details
- PMCID
- PMC3250148
- Eprint ID
- 28676
- Resolver ID
- CaltechAUTHORS:20120105-121854116
- National Natural Science Foundation of China
- 91027044
- National Natural Science Foundation of China
- 21133004
- National Natural Science Foundation of China
- 20923004
- Ministry of Science and Technology (China)
- 2007CB815206
- Ministry of Science and Technology (China)
- 2011CB808505
- National Research Foundation of Korea
- 2010-0023018
- National Research Foundation of Korea
- 2010-0029034
- National Research Foundation of Korea
- 2010-0029728
- Ministry of Education, Science and Technology (Korea)
- NSF
- ECS-0609128
- NSF
- CTS-0608889
- Department of Energy (DOE)
- DE-SC0001298
- Office of Naval Research (ONR)
- PROM N00014-06-1-0938
- Office of Naval Research (ONR)
- PROM N00014-05-1-0778
- Ministry of Education, Science and Technology (Korea)
- R-31-2008-000-10055-0
- Created
-
2012-01-05Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field