47 citations · 139 across the 6 of their papers we have counts for
6 papers · 1 filter
An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
Julien Roulet, Jiří Vaníček
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-depen…
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…
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…
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
Julien Roulet, Seonghoon Choi, Jiří Vaníček
Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In a companion paper [S. Choi and J. Van\'ıček, 2019], we presented numeric…
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
Seonghoon Choi, Jiří Vaníček
Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy…
On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
Tomislav Begušić, Julien Roulet, Jiří Vaníček
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 combinati…