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XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2010 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 132, no 19, 194105- p.Article in journal (Refereed) Published
Abstract [en]

Recently, we proposed a new version of doubly hybrid functional, XYG3 [Y. Zhang, X. Xu, and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009)], which not only has a nonlocal orbital-dependent component in the exchange term (Hartree-Fock-like exchange), but also contains information about the unoccupied Kohn-Sham orbitals in the correlation part (PT2 double excitation). In the present work, we examine the frozen-core approximation and Truhlar's scaling-all-correlation (SAC) method in order to accelerate the PT2 evaluations. We adopt the SAC idea and extend XYG3 to propose XYG3s that uses a uniform scaling parameter for the PT2 correlation. We conclude that XYG3s is both fast and accurate for thermochemistry, bond dissociation enthalpies, reaction barrier heights, and nonbonded interactions of main group molecules. In addition, the accuracy remains nearly constant with system size.

Place, publisher, year, edition, pages
2010. Vol. 132, no 19, 194105- p.
Keyword [en]
Bond dissociation enthalpies, Density functionals, Double excitations, Frozen-core approximations, Hartree-fock, Kohn-Sham orbitals, Main group, Nonbonded interaction, Nonlocal, Reaction barrier heights, Scaling parameter, System size, Thermochemistry
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-27578DOI: 10.1063/1.3424845ISI: 000277970100006ScopusID: 2-s2.0-77952983044OAI: diva2:377690
QC 20101214Available from: 2010-12-14 Created: 2010-12-13 Last updated: 2011-06-07Bibliographically approved
In thesis
1. A new generation density functional towards chemical accuracy
Open this publication in new window or tab >>A new generation density functional towards chemical accuracy
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Density functional theory (DFT) has become the leading method in calculating theelectronic structures and properties from first principles. In practical applicationsof DFT in the frame work of Kohn-Sham (KS) method, an approximate exchange-correlation functional has to be chosen. Hence, the success of a DFT calculationcritically depends on the quality of the exchange-correlation functional.This thesis focuses on the development and validation of the so-called dou-bly hybrid density functionals (DHDFs). DHDFs present a new generation offunctionals, which not only have a non-local orbital-dependent component in theexchange part, but also incorporate the information of unoccupied orbitals in thecorrelation part. I will first give an overview of modern DFT in the introductorychapters, emphasizing the theoretical bases of a newly developed DHDF, XYG3.I will then present further examination of XYG3 and new development on top ofXYG3, leading to XYG3o and XYG3s. Attempts have also been made to extractband structure information of a periodic system from cluster model calculations.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2011. 56 p.
Trita-BIO-Report, ISSN 1654-2312
National Category
Industrial Biotechnology
urn:nbn:se:kth:diva-33857 (URN)978-91-7501-022-9 (ISBN)
Public defence
2011-06-15, FB42, AlbaNova, Stockholm, 10:00 (English)
QC 20110607Available from: 2011-06-07 Created: 2011-05-20 Last updated: 2011-06-07Bibliographically approved

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