期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 114, 期 32, 页码 8487-8492出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1705670114
关键词
Kohn-Sham density functional theory; molecular thermochemistry; solid-state physics; chemical energetics; chemical structures
资金
- National Natural Science Foundation of China [21303057, 21673074]
- Ministry of Science and Technology of China [2016YFA0501700]
- Specialized Research Fund for the Doctoral Program of Higher Education [20130076120019]
- Youth Top-Notch Talent Support Program of Shanghai
- New York University-East China Normal University (NYU-ECNU) Center for Computational Chemistry at NYU Shanghai
- US Department of Energy, Basic Energy Sciences [DE-SC0012702]
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 moreaccurate results thanM06-L for seven out of eight diversified test sets not used for parameterization. We conclude that the revM06-L functional is well suited for a broad range of applications in chemistry and condensed-matter physics.
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