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physics.chem-ph2025
Vibronic spectra at nonzero temperatures from Herman-Kluk coherence thermofield dynamics
Fabian Kröninger, Caroline Lasser, Jiří J. L. Vaníček
We combine the semiclassical Herman--Kluk approximation with the coherence thermofield dynamics in order to evaluate vibrationally resolved electronic spectra at nonzero temperatur…
physics.chem-ph2025
Thawed Gaussian Ehrenfest dynamics at conical intersections: When can a single mean-field trajectory capture internal conversion?
Alan Scheidegger, Jiří J. L. Vaníček
The thawed Gaussian Ehrenfest dynamics is a single-trajectory method that partially includes both nuclear quantum and electronically nonadiabatic effects by combining the thawed Ga…