Speaker
Guangjun Tian
Description
Vibrationally resolved electronic spectra can be simulated by
calculating the overlap integrals of the vibrational wave
functions of initial and final states. This method works fine
with small molecules. However, it could be very time
consuming for large molecule and high-performance
computing is necessary. We have developed a software
called DynaVib to calculate the vibrationally-resolved
electronic spectra of polyatomic molecules. The
parallelization of the code is achieved using OpenMP and
MPI. The software can be used to study the optical
absorption and emission spectra, photoelectron spectra, X-
ray absorption spectra, etc.
