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：230
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
收藏
页码：13171 / 13174
页数：4
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