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physics.chem-ph2018★ 38 cited
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…
physics.chem-ph2018★ 38 cited
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…