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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:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha 410006, China,, Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China,
  2. Department of Chemistry, University of Minnesota, Minneapolis, MN 55455-0431,, Chemical Theory Center, University of Minnesota, Minneapolis, MN 55455-0431,, Nanoporous Materials Genome Center, University of Minnesota, Minneapolis, MN 55455-0431,, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431,
  3. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China,, New York University–East China Normal University Center for Computational Chemistry, New York University Shanghai, Shanghai 200062, China
  4. The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha 410006, China,
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Ministry of Science and Technology of China; National Natural Science Foundation of China (NSFC); Shanghai Municipal Natural Science Foundation; Hunan Province
OSTI Identifier:
1592481
Alternate Identifier(s):
OSTI ID: 1801866
Grant/Contract Number:  
FG02-17ER16362; SC0008688; 2016YFA0501700; 21922301; 21903024; 21673074; 21761132022; U1805235; 31770832; 31570782; 2019RS1034; 18ZR1412600
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
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; band gap; condensed-matter theory; Kohn-Sham density functional theory; lattice constants; molecular energetics

Citation Formats

Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., and He, Xiao. M06-SX screened-exchange density functional for chemistry and solid-state physics. United States: N. p., 2020. Web. doi:10.1073/pnas.1913699117.
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Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., & He, Xiao. M06-SX screened-exchange density functional for chemistry and solid-state physics. United States. https://doi.org/10.1073/pnas.1913699117
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Wang, Ying, Verma, Pragya, Zhang, Lujia, Li, Yaqi, Liu, Zhonghua, Truhlar, Donald G., and He, Xiao. Fri . "M06-SX screened-exchange density functional for chemistry and solid-state physics". United States. https://doi.org/10.1073/pnas.1913699117.
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@article{osti_1592481,
title = {M06-SX screened-exchange density functional for chemistry and solid-state physics},
author = {Wang, Ying and Verma, Pragya and Zhang, Lujia and Li, Yaqi and Liu, Zhonghua and Truhlar, Donald G. and He, Xiao},
abstractNote = {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.},
doi = {10.1073/pnas.1913699117},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 5,
volume = 117,
place = {United States},
year = {2020},
month = {1}
}
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