λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter

A new valence bond (VB)-based multireference density functional theory (MRDFT) method, named λ-DFVB, is presented in this paper. The method follows the idea of the hybrid multireference density functional method theory proposed by Sharkas et al. (2012). λ-DFVB combines the valence bond self-consiste...

Full description

Bibliographic Details
Main Authors: Fuming Ying, Chen Zhou, Peikun Zheng, Jiamin Luan, Peifeng Su, Wei Wu
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-04-01
Series:Frontiers in Chemistry
Subjects:
valence bond (VB) method
multi-configuration
density functional theory
multi-reference character
strong correlation
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00225/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2019.00225/full

Similar Items