DOI: 10.1063/1.3152221. Development and assessment of a short-range meta-GGA functional

Development and assessment of a short-range meta-GGA functional

10.1063/1.3152221

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Short-range DFT/long-range ab initio methods allow for a combination of the weak basis-set dependency of DFT with an accurate ab initio treatment of long-range effects like van der Waals interaction. In order to improve existing short-range LDA and GGA density functionals, we developed a TPSS-like short-range meta-GGA exchange-correlation functional and checked its performance in long-range CCSD(T) calculations for thermodynamical properties of the G2 set of molecules.

Bibliography

Goll, E., Ernst, M., Moegle-Hofacker, F., & Stoll, H. (2009). Development and assessment of a short-range meta-GGA functional. The Journal of Chemical Physics, 130(23).

Authors 4

Erich Goll (first)
Matthias Ernst (additional)
Franzeska Moegle-Hofacker (additional)
Hermann Stoll (additional)

References 38 Referenced 48

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See EPAPS Document No. E-JCPSA6-130-014924 for extended tables containing our results for the atomization energies, ionization potentials, electron affinities, and proton affinities of all molecules at hand. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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Dates

Type	When
Created	16 years, 2 months ago (June 18, 2009, 6:23 p.m.)
Deposited	2 years, 1 month ago (Aug. 1, 2023, 3:51 a.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:53 a.m.)
Issued	16 years, 2 months ago (June 18, 2009)
Published	16 years, 2 months ago (June 18, 2009)
Published Online	16 years, 2 months ago (June 18, 2009)
Published Print	16 years, 2 months ago (June 21, 2009)

Funders 0

None

BibTeX

@article{Goll_2009, title={Development and assessment of a short-range meta-GGA functional}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3152221}, DOI={10.1063/1.3152221}, number={23}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Goll, Erich and Ernst, Matthias and Moegle-Hofacker, Franzeska and Stoll, Hermann}, year={2009}, month=jun }

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