47 citations · 180 across the 9 of their papers we have counts for
9 papers
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…
Integral formulation of the quantum mechanics in the phase space
Tomas Zimmermann
A formulation of quantum mechanics is introduced based on a -dimensional phase-space wave function $\text{\reflectbox{\text{p}}}\mkern-3mu\text{p}\left(q,p\right)$ which might…
Role of the sampling weight in evaluating classical time autocorrelation functions
Tomas Zimmermann, Jiri Vanicek
We analyze how the choice of the sampling weight affects the efficiency of the Monte Carlo evaluation of classical time autocorrelation functions. Assuming uncorrelated sampling or…
Evaluation of the importance of spin-orbit couplings in the nonadiabatic quantum dynamics with quantum fidelity and with its efficient "on-the-fly" ab initio semiclassical approximation
Tomas Zimmermann, Jiri Vanicek
We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical…
Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation
Tomas Zimmermann, Jiri Vanicek
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown t…
Breaking the exponential wall in classical simulations of fidelity
Cesare Mollica, Tomas Zimmermann, Jiri Vanicek
We analyze the efficiency of available algorithms for the simulation of classical fidelity and show that their computational costs increase exponentially with the number of degrees…
Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity
Tomas Zimmermann, Jiri Vanicek
We propose an approximate method for evaluating the importance of non-Born-Oppenheimer effects on the quantum dynamics of nuclei. The method uses a generalization of the dephasing…
Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene
Tomas Zimmermann, Jiri Vanicek
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalis…
Path integral evaluation of equilibrium isotope effects
Tomas Zimmermann, Jiri Vanicek
A general and rigorous methodology to compute the quantum equilibrium isotope effect is described. Unlike standard approaches, ours does not assume separability of rotational and v…