31 citations · 52 across the 4 of their papers we have counts for
6 papers
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…
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…
Isotope effects in the electronic spectra of ammonia from ab initio semiclassical dynamics
Ēriks Klētnieks, Yannick Calvino Alonso, Jiří J. L. Vaníček
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anh…
How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?
Seonghoon Choi, Jiří Vaníček
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy sur…
On-the-fly ab initio semiclassical evaluation of electronic coherences in polyatomic molecules reveals a simple mechanism of decoherence
Nikolay V. Golubev, Tomislav Begušić, Jiří Vaníček
Irradiation of a molecular system by an intense laser field can trigger dynamics of both electronic and nuclear subsystems. The lighter electrons usually move on much faster, attos…
On-the-fly ab initio three thawed Gaussians approximation: A semiclassical approach to Herzberg-Teller spectra
Tomislav Begušić, Aurélien Patoz, Miroslav Šulc +1
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral fea…