Person
Jiri Vanicek
Related publications (77)
How to Find Molecules with Long-lasting Charge Migration?
Jiri Vanicek, Alan Scheidegger, Nikolay Golubev
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 used in attochemistry applications, but it has been shown that the decoheren ...
SWISS CHEMICAL SOC2023Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics
Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...
2023High-order geometric integrators for the variational Gaussian approximation
Jiri Vanicek, Roya Moghaddasi Fereidani
Among the single-trajectory Gaussian-based methods for solving the time-dependent Schrödinger equation, the variational Gaussian approximation is the most accurate one. In contrast to Heller’s original thawed Gaussian approximation, it is symplectic, conse ...
2023Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics
Jiri Vanicek, Alan Scheidegger, Nikolay 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 small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...
AIP Publishing2022Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules
Exposing a molecule to an intense light pulse can create a nonstationary quantum state, thus launching correlated dynamics of electrons and nuclei. Although much had been achieved in the understanding of fundamental physics behind the electron-nuclear inte ...
SWISS CHEMICAL SOC2022How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?
Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...
2021Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
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 Gross–Pitaevskii equation, the method remains time-reversible, norm-conservin ...
2021High-order geometric integrators for representation-free Ehrenfest dynamics
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent Schrödinger equa ...
2021Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules
Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...
2021An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
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-dependent Schrödinger equations, this algorithm loses time reversibility and seco ...
2021