Can Nonorthogonal Configuration Interaction Be Efficient?

Can Nonorthogonal Configuration Interaction Be Efficient?

Presenter

  • Remco W.A. Havenith, Department of Inorganic and Physical Chemistry, Ghent University, Belgium
December 1, 2017 - 1:30pm to 2:00pm

Abstract 

In this talk, I shall present our implementation of a nonorthogonal configuration interaction method which can be used to study the electronic structure of solids/molecular clusters.  Computational aspects will be discussed and an application of the method is shown.  The method will first be used to describe the singlet fission process.  Singlet fission is a process like down conversion, which can be used to improve the efficiency of solar cells.  To predict the rate of this process, the electronic coupling between diabatic states has to be calculated; it can easily be calculated using our nonorthogonal configuration interaction approach.

Sponsoring Organization 

National Center for Computational Sciences

Location

  • Research Office Building
  • Building: 5700
  • Room: L-204

Contact Information

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