Title: M06-SX screened-exchange density functional for chemistry and solid-state physics

Abstract

Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screened-exchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.

Authors:

Wang, Ying ;

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Verma, Pragya ;

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Zhang, Lujia ;

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Li, Yaqi ;

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Liu, Zhonghua ;

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Truhlar, Donald G. ;

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• Search DOE PAGES for ORCID "0000-0002-7742-7294"
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He, Xiao

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• Search DOE PAGES for ORCID "0000-0002-4199-8175"
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Publication Date:

2020-01-17

Sponsoring Org.:

USDOE

OSTI Identifier:

1592481

Grant/Contract Number:  

FG02-17ER16362

Resource Type:

Published Article

Journal Name:

Proceedings of the National Academy of Sciences of the United States of America

Additional Journal Information:

Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 117 Journal Issue: 5; Journal ID: ISSN 0027-8424

Publisher:

Proceedings of the National Academy of Sciences

Country of Publication:

United States

Language:

English