Publications de Julien Roulet | EPFL Graph Search

Efficient geometric integrators for the linear and nonlinear time-dependent Schrödinger equation

Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

EPFL2022

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

Jiri Vanicek, Julien Roulet

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 ...

2021

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

Jiri Vanicek, Julien Roulet

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 ...

AIP Publishing2021

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Jacques-Edouard Moser, Marius Wehrle, Jiri Vanicek, Tomas Zimmermann, Julien Roulet, Antonio Prlj, Tomislav Begusic, Seonghoon Choi, Zhan Tong Zhang, George Cameron Fish

Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysi ...

2020

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation

Jiri Vanicek, Julien Roulet, Seonghoon Choi

Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In the first paper of this series ["Paper I," S. Choi and J. Vaníček, J. Chem. Phys. 150, 204112 (2019)], we presented numerical integrators of arbitra ...

2019

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra

Jiri Vanicek, Julien Roulet, Tomislav Begusic

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