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Title: Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

Abstract

In this paper, we present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased the required size of the quadrature grid and the number of self-consistent-field iterations. The mean unsigned error (MUE) of revM06-L on 422 chemical energies is 3.07 kcal/mol, which is improved from 3.57 kcal/mol calculated by M06-L. The MUE of revM06-L for the chemical reaction barrier height database (BH76) is 1.98 kcal/mol, which is improved by more than a factor of 2 with respect to the M06-L functional. The revM06-L functional gives the best result among local functionals tested for the noncovalent interaction database (NC51), with an MUE of only 0.36 kcal/mol, and the MUE of revM06-L for the solid-state lattice constant database (LC17) is half that for M06-L. The revM06-L functional also yields smoother potential curves, and it predicts more-accurate results than M06-L for seven out of eight diversified test sets not used for parameterization. Finally, we conclude that the revM06-L functional is well suited for a broadmore » range of applications in chemistry and condensed-matter physics.« less

Authors:
; ; ; ORCiD logo; ORCiD logo
Publication Date:
Research Org.:
Univ. of Minnesota, Minneapolis, MN (United States); East China Normal Univ. (ECNU), Shanghai (China); New York Univ. (NYU) Shanghai (China); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research Center for Inorganometallic Catalyst Design (ICDC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Natural Science Foundation of China (NNSFC); Ministry of Science and Technology of China; Specialized Research Fund for the Doctoral Program of Higher Education (China); Youth Top-Notch Talent Support Program of Shanghai (China)
OSTI Identifier:
1373629
Alternate Identifier(s):
OSTI ID: 1465965
Grant/Contract Number:  
SC0012702; 21303057; 21673074; 2016YFA0501700; 20130076120019
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: 114 Journal Issue: 32; 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; Kohn-Sham density functional theory; molecular thermochemistry; solid-state physics; chemical energetics; chemical structures

Citation Formats

Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., and He, Xiao. Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. United States: N. p., 2017. Web. doi:10.1073/pnas.1705670114.
Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., & He, Xiao. Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics. United States. doi:10.1073/pnas.1705670114.
Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., and He, Xiao. Mon . "Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics". United States. doi:10.1073/pnas.1705670114.
@article{osti_1373629,
title = {Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics},
author = {Wang, Ying and Jin, Xinsheng and Yu, Haoyu S. and Truhlar, Donald G. and He, Xiao},
abstractNote = {In this paper, we present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased the required size of the quadrature grid and the number of self-consistent-field iterations. The mean unsigned error (MUE) of revM06-L on 422 chemical energies is 3.07 kcal/mol, which is improved from 3.57 kcal/mol calculated by M06-L. The MUE of revM06-L for the chemical reaction barrier height database (BH76) is 1.98 kcal/mol, which is improved by more than a factor of 2 with respect to the M06-L functional. The revM06-L functional gives the best result among local functionals tested for the noncovalent interaction database (NC51), with an MUE of only 0.36 kcal/mol, and the MUE of revM06-L for the solid-state lattice constant database (LC17) is half that for M06-L. The revM06-L functional also yields smoother potential curves, and it predicts more-accurate results than M06-L for seven out of eight diversified test sets not used for parameterization. Finally, we conclude that the revM06-L functional is well suited for a broad range of applications in chemistry and condensed-matter physics.},
doi = {10.1073/pnas.1705670114},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 32,
volume = 114,
place = {United States},
year = {2017},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1073/pnas.1705670114

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Cited by: 23 works
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