Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules
Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated molecules
复制标题
DOI：
10.1016/s0009-2614(03)01086-8
复制
发表时间：
2003-08-08
影响因子：
2.8
通讯作者：
Cornil, J
中科院分区：
文献类型：
--
作者：
Sancho-García, JC;Brédas, JL;Cornil, J
我们已经评估了Perdew-Burke-Ernzerhof（PBE）交换相关泛函的可靠性，通过分析扭转势分布来描述有机材料中的共轭效应。最好的协议与实验数据的混合方法，其中一部分Hartree-Fock交换被引入。各种方法的性能进行了讨论，通过表征的势能曲线的贡献，进入总能量的密度泛函理论水平的各种条款。数据分析指出，当使用PBE泛函来研究与共轭断裂相关的过程时，需要非常小心。(C)2003 Elsevier B. V.保留所有权利。
We have assessed the reliability of the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functionals for describing conjugation effects in organic materials through analysis of torsional potential profiles. The best agreement with experimental data is obtained for hybrid methods where a fraction of Hartree-Fock exchange is introduced. The performance of the various approaches is discussed by characterizing the contribution to the potential energy curves, of the various terms entering the total energy at the density functional theory level. Analysis of the data points out that much care needs to be taken when using the PBE functionals to investigate processes associated to breaks in conjugation. (C) 2003 Elsevier B.V. All rights reserved.