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Jiri Vanicek

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A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Jiri Vanicek, Seonghoon Choi

One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...

2019

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Jiri Vanicek, Konstantin Karandashev

We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an interpolation pr ...

2019

Semiclassical analysis of the quantum instanton approximation

Jiri Vanicek, Christophe Louis Joseph Jean-Luc Vaillant

We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths and find that t ...

2019

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

Jiri Vanicek, Tomislav Begusic, Aurélien Kevin Fabrice Patoz

To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg–Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coord ...

2018

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We present a methodology for computing vibrationally and time-resolved pump-probe spectra, which takes into account all vibrational degrees of freedom and is based on the combination of the thawed Gaussian approximation with on-the-fly ab initio evaluation ...

AMER INST PHYSICS2018

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Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quant ...

2017

Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors present in such calculations: statistical errors due to sampling, path inte ...

American Institute of Physics2017

Nonadiabatic effects in electronic and nuclear dynamics

Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Martin Peter Bircher, Tomas Zimmermann, Elisa Liberatore, Aurélien Kevin Fabrice Patoz, Nicholas John Browning

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

2017

Several Semiclassical Approaches to Time-resolved Spectroscopy

Jiri Vanicek

Ultrafast spectroscopy allows molecular dynamics to be resolved on the femtosecond time scale. Whereas such short time scales obviously pose any experimental challenges, they provide an opportunity for semiclassica methods, which are naturally suited for s ...

Swiss Chemical Soc2017

Kinetic isotope effects and how to describe them

Jiri Vanicek, Konstantin Karandashev

We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H ...

2017