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

页码：13171 / 13174

页数：4

共 40 条

[1]

[Anonymous], PHYS REV LETT

[2]

[Anonymous], MN GFM VERSION 6 3

[3] Density-functional thermochemistry .4. A new dynamical correlation functional and implications for exact-exchange mixing [J].