基于B05方法的非动态关联的高效自洽密度泛函理论计算。
Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method.
作者信息
Proynov Emil, Shao Yihan, Kong Jing
机构信息
Q-Chem Inc., 5001 Baum boulevard, Suite 690, Pittsburgh, PA 15213, USA.
出版信息
Chem Phys Lett. 2010 Jun 25;493(4-6):381-385. doi: 10.1016/j.cplett.2010.05.029.
Abstract
Becke's B05 method of describing nondynamic electron correlation in Density Functional Theory is implemented self-consistently with computational efficiency. Important modifications of the method are proposed in order to make the self-consistency feasible. Resolution-of-identity technique is used to reduce dramatically the cost of the required exact-exchange energy density. The method is briefly validated on a variety of properties. It describes accurately for the first time the subtle energetics of the NO dimer, an exemplary system of strong nondynamic correlation. The efficient algorithm for the exact-exchange energy density can be applied to other functionals that use this quantity.
摘要
密度泛函理论中描述非动态电子关联的贝克尔B05方法以计算效率自洽实现。为使自洽可行，提出了该方法的重要改进。采用单位分解技术大幅降低所需精确交换能量密度的成本。该方法在多种性质上进行了简要验证。它首次准确描述了NO二聚体的微妙能量学，这是一个强非动态关联的典型系统。精确交换能量密度的高效算法可应用于使用该量的其他泛函。
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