84 citations · 1.1k across the 49 of their papers we have counts for
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Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?
Seonghoon Choi, Jiří Vaníček
Choosing an appropriate representation of the molecular Hamiltonian is one of the challenges faced by simulations of the nonadiabatic quantum dynamics around a conical intersection…
On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
Tomislav Begušić, Jiří Vaníček
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose goal is improving upon simple, few-dimensional models often employed to explain experiments…
Core-valence attosecond transient absorption spectroscopy of polyatomic molecules
Nikolay V. Golubev, Jiří Vaníček, Alexander I. Kuleff
Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped b…
Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
Julien Roulet, Jiří Vaníček
The explicit split-operator algorithm has been extensively used for solving not only linear but also nonlinear time-dependent Schrödinger equations. When applied to the nonlinear G…
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
Tomislav Begušić, Jiří Vaníček
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation […
Semiclassical Approach to Photophysics Beyond Kasha's Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
Antonio Prlj, Tomislav Begušić, Zhan Tong Zhang +7
Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot b…