DOI: 10.1073/pnas.0901093106. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

10.1073/pnas.0901093106

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

Abstract

We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn–Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.

Bibliography

Zhang, Y., Xu, X., & Goddard, W. A. (2009). Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics. Proceedings of the National Academy of Sciences, 106(13), 4963â4968.

Authors 3

Ying Zhang (first)
Xin Xu (additional)
William A. Goddard (additional)

References 39 Referenced 359

10.1142/3488
A Szabo, NS Ostlund Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (MacMillan, New York, 1982). / Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory by Szabo A (1982)
10.1103/PhysRev.136.B864
10.1103/PhysRev.140.A1133
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10.1103/PhysRevA.38.3098
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10.1021/ol061016i
10.1007/s00214-007-0310-x
10.1021/jp050536c
JP Perdew, et al., Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits. J Chem Phys 123, 062201–1-9. (2006). / J Chem Phys / Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits by Perdew JP (2006)
10.1103/PhysRevLett.100.036401
10.1063/1.2148954
10.1103/PhysRevB.47.13105
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10.1063/1.464304
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10.1063/1.462485
10.1016/0009-2614(95)01321-0

Dates

Type	When
Created	16 years, 5 months ago (March 10, 2009, 9:28 p.m.)
Deposited	3 years, 4 months ago (April 12, 2022, 5:53 p.m.)
Indexed	2 days, 23 hours ago (Aug. 22, 2025, 12:48 a.m.)
Issued	16 years, 4 months ago (March 31, 2009)
Published	16 years, 4 months ago (March 31, 2009)
Published Online	16 years, 4 months ago (March 31, 2009)
Published Print	16 years, 4 months ago (March 31, 2009)

Funders 0

None

BibTeX

@article{Zhang_2009, title={Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics}, volume={106}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.0901093106}, DOI={10.1073/pnas.0901093106}, number={13}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Zhang, Ying and Xu, Xin and Goddard, William A.}, year={2009}, month=mar, pages={4963–4968} }

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