45 citations · 154 across the 4 of their papers we have counts for
4 papers
Herman-Kluk propagator is free from zero-point energy leakage
Max Buchholz, Erika Fallacara, Fabian Gottwald +3
Semiclassical techniques constitute a promising route to approximate quantum dynamics based on classical trajectories starting from a quantum-mechanically correct distribution. One…
Simplified Approach to the Mixed Time-averaging Semiclassical Initial Value Representation for the Calculation of Dense Vibrational Spectra
Max Buchholz, Frank Grossmann, Michele Ceotto
We present and test an approximate method for the semiclassical calculation of vibrational spectra. The approach is based on the mixed time-averaging semiclassical initial value re…
Application of the Mixed Time-averaging Semiclassical Initial Value Representation method to Complex Molecular Spectra
Max Buchholz, Frank Grossmann, Michele Ceotto
The recently introduced mixed time-averaging semiclassical initial value representation molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M.…
Mixed Semiclassical Initial Value Representation Time-Averaging Propagator for Spectroscopic Calculations
Max Buchholz, Frank Grossmann, Michele Ceotto
A mixed semiclassical initial value representation expression for spectroscopic calculations is derived. The formulation takes advantage of the time-averaging filtering and the hie…