An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

被引：228

作者：

Peverati, Roberto

Truhlar, Donald G. ^{[1
]}

机构：

[1] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2012年 / 14卷 / 38期

基金：

美国国家科学基金会;

关键词：

MAIN-GROUP THERMOCHEMISTRY; GENERALIZED GRADIENT APPROXIMATION; NONCOVALENT INTERACTIONS; KINETICS; TRANSITION; ENERGIES; BOND;

D O I：

10.1039/c2cp42025b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report a new local exchange-correlation energy functional that has significantly improved across-the-board performance, including main-group and transition metal chemistry and solid-state physics, especially atomization energies, ionization potentials, barrier heights, noncovalent interactions, isomerization energies of large moleucles, and solid-state lattice constants and cohesive energies.

引用

页码：13171 / 13174

页数：4

共 15 条

[11] The role of the exchange-correlation response kernel and scaling corrections in relativistic density functional nuclear magnetic shielding calculations with the zeroth-order regular approximation
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[12] Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
Peverati, Roberto
Truhlar, Donald G.
JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (19):
[13] The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes
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[14] Density functional calculations of 19F and 235U NMR chemical shifts in uranium (VI) chloride fluorides UF6-nCln:: Influence of the relativistic approximation and role of the exchange-correlation functional
Schreckenbach, G
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2005, 101 (04) : 372 - 380
[15] Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange-Correlation Functional, M06-L
Luo, Sijie
Zhao, Yan
Truhlar, Donald G.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (20): : 2975 - 2979

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