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

[1] M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Peverati, Roberto
Truhlar, Donald G.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (01): : 117 - 124
[2] Density-functional-theory response-property calculations with accurate exchange-correlation potentials
van Gisbergen, SJA
Kootstra, F
Schipper, PRT
Gritsenko, OV
Snijders, JG
Baerends, EJ
PHYSICAL REVIEW A, 1998, 57 (04): : 2556 - 2571
[3] Density-functional-theory response-property calculations with accurate exchange-correlation potentials
van, Gisbergen, S.J.A.
Kootstra, F.
Schipper, P.R.T.
Gritsenko, O.V.
Snijders, J.G.
Baerends, E.J.
Physical Review A. Atomic, Molecular, and Optical Physics, 1998, 57 (04):
[4] GRADIENT-FREE EXCHANGE-CORRELATION FUNCTIONAL BEYOND THE LOCAL-SPIN-DENSITY APPROXIMATION
PROYNOV, EI
VELA, A
SALAHUB, DR
PHYSICAL REVIEW A, 1994, 50 (05): : 3766 - 3774
[5] MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
Yu, Haoyu S.
He, Xiao
Truhlar, Donald G.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (03) : 1280 - 1293
[6] LOCAL-DENSITY-FUNCTIONAL APPROXIMATION FOR EXCHANGE-CORRELATION POTENTIAL - APPLICATION OF THE SELF-CONSISTENT AND STATISTICAL EXCHANGE-CORRELATION PARAMETERS TO THE CALCULATION OF THE ELECTRON-BINDING ENERGIES
GASPAR, R
NAGY, A
THEORETICA CHIMICA ACTA, 1987, 72 (5-6): : 393 - 401
[7] Assessment of local density approximation based exchange-correlation functional for a two-dimensional spin polarized dipolar Fermi gas
Das, Amit Kumar
Banerjee, Arup
EUROPEAN PHYSICAL JOURNAL D, 2018, 72 (06):
[8] Use of local density approximation within range separated hybrid exchange-correlation functional to investigate Pb doped SnO2
Celik, Veysel
PHYSICA B-CONDENSED MATTER, 2021, 619
[9] Kohn-Sham calculations with self-interaction-corrected local-spin-density exchange-correlation energy functional for atomic systems
Chen, JQ
Krieger, JB
Li, Y
Iafrate, GJ
PHYSICAL REVIEW A, 1996, 54 (05): : 3939 - 3947
[10] PARAMETERIZED LOCAL SPIN-DENSITY EXCHANGE-CORRELATION ENERGIES AND POTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS .1. ZERO TEMPERATURE FORMALISM
MACLAREN, JM
CLOUGHERTY, DP
MCHENRY, ME
DONOVAN, MM
COMPUTER PHYSICS COMMUNICATIONS, 1991, 66 (2-3) : 383 - 391

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