84 citations · 1.1k across the 49 of their papers we have counts for
49 papers
How to find molecules with long-lasting charge migration?
Alan Scheidegger, Nikolay V. Golubev, Jiří Vaníček
Under certain conditions, the ionization of a molecule may create a superposition of electronic states, leading to ultrafast electron dynamics. If controlled, this motion could be…
Sampling strategies for the Herman-Kluk propagator of the wavefunction
Fabian Kröninger, Caroline Lasser, Jiří Vaníček
When the semiclassical Herman-Kluk propagator is used for evaluating quantum-mechanical observables or time-correlation functions, the initial conditions for the guiding trajectori…
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Tomislav Begušić, Enrico Tapavicza, Jiří Vaníček
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynam…
Search for long lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
Alan Scheidegger, Jiří Vaníček, Nikolay V. Golubev
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of smal…
An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
Julien Roulet, Jiří Vaníček
The explicit split-operator algorithm is often used for solving the linear and nonlinear time-dependent Schrödinger equations. However, when applied to certain nonlinear time-depen…
High-order geometric integrators for representation-free Ehrenfest dynamics
Seonghoon Choi, Jiří Vaníček
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approxim…