84 citations · 1.1k across the 49 of their papers we have counts for
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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…
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
Tomislav Begušić, Jiří Vaníček
Accurate description of finite-temperature vibrational dynamics is indispensable in the computation of two-dimensional electronic spectra. Such simulations are often based on the d…