New article available online

An exciting collaboration with the group of Prof. Dr. B. Kirchner just got published online in Advanced Theory and Simulations.

Together with the group in Bonn and in collaboration with the Supercomputing Centre in J├╝lich, we studied the computational cost of vibrational spectra calculated from ab initio simulations. Vibrational (IR and Raman) spectra are of great importance in structure analysis and theoretically predicted spectra can be extremely helpful. In this article, we assess the influence of different parameters on the quality of vibrational spectra and the associated computational effort to provide guidance in finding the optimal computational setup.