22 Jul 2019
4:00pm - 5:30pm
Seminar, Lecture, Talk
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.
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.
22 Jul 2019
4:00pm - 5:30pm
Where
Room 4502, 4/F (Lifts25/26), Academic Building, HKUST
Speakers/Performers
Professor Wei WU
College of Chemistry and Chemical Engineering, Xiamen University
College of Chemistry and Chemical Engineering, Xiamen University
Organizer(S)
Department of Chemistry
Contact/Enquiries
chivy@ust.hk
Payment Details
Audience
Faculty and Staff, PG Students
Language(s)
English
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