Speaker: Laurens Peters
Title: Fractional Occupation Numbers and Graphics Processing Units in Nonadiabatic Molecular Dynamics Simulations Using Time-Dependent Density Functional Theory
Abstract: Time-dependent density functional theory has nowadays become the workhorse of nonadiabatic molecular dynamics simulations. After a brief introduction of both, I will present two recent developments in this field: The use of fractional occupation numbers to describe S1 - S0 transitions more accurately and the acceleration of the calculations by employing graphics processing units. The applicability of these methods is demonstrated in several prototypical examples covering the fields of photoswitches, molecular machines, and photoactive proteins.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.