A PW91-like exchange with a simple analytical form

被引：19

作者：

Pacheco-Kato, Juan C. ^{[1
]}

del Campo, Jorge M. ^{[2
]}

Gazquez, Jose L. ^{[3
]}

Trickey, S. B. ^{[4
,5
]}

Vela, Alberto ^{[6
]}

机构：

[1] Univ Guanajuato, Dept Quim, Noria Alta S-N, Guanajuato 36050, Gto, Mexico

[2] Univ Nacl Autonoma Mexico, Dept Fis & Quim Teor, Fac Quim, Mexico City 04510, DF, Mexico

[3] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Av San Rafael Atlixco 186, Mexico City 09340, DF, Mexico

[4] Univ Florida, Dept Phys, Quantum Theory Project, POB 118435, Gainesville, FL 32611 USA

[5] Univ Florida, Dept Chem, POB 118435, Gainesville, FL 32611 USA

[6] CINVESTAV, Dept Quim, Av IPN 2508,Colonia San Pedro Zacatenco 07360, Mexico City 07360, DF, Mexico

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 651卷

关键词：

DENSITY-FUNCTIONAL THEORY; GENERALIZED-GRADIENT APPROXIMATIONS; CORRELATION-ENERGY; NONBONDED INTERACTIONS; MOLECULES; GAUSSIAN-3; ATOMS; THERMOCHEMISTRY; DESIGN;

D O I：

10.1016/j.cplett.2016.03.028

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

A pair of families of generalized gradient approximation (GGA) exchange functionals is presented. The aim is to simplify the PW91 enhancement factor considerably, yet retain its shape, not degrade its performance and, within those confines, improve on it. The functionals are constructed non-empirically by taking as kernels the PBE and RPBE analytic forms and adding a Gaussian tail to comply with the asymptotic reduced-gradient constraint from non-uniform scaling. Standard heats of formation are considerably improved by the functionals compared to PBE. Globally, the new functionals exhibit much better balance in predicting thermodynamic and kinetic properties than any competing non-empirical GGA. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：268 / 273

页数：6

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