CHEM Seminar - Ab Initio Classical Valence Bond Theory. Algorithms and Methods

Speaker: Professor Wei WU

Institution: College of Chemistry and Chemical Engineering, Xiamen University

Hosted by: Professor Zhenyang LIN

Abstract

Classical valence bond (VB) methods provide clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly. My talk will focus on the recently developed ab initio VB theory, including mathematical algorithms and computational methods.  By applying nonorthogonal orbital based reduced density matrix approach to VB theory, the efficiency and capability of ab initio VB theory has been improved significantly. Meanwhile, by combining density functional theory with VB theory, a hybrid method, named DFVB, improves the accuracy of VBSCF method by incorporating dynamic correlation, and overcomes some problems with KS-DFT that result from the use of single determinant.