Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods

Authors

  • Marius Wehrle Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, Laboratory of Theoretical Physical Chemistry, EPFL SB ISIC LCPT, BCH 3110, CH-1015 Lausanne
  • Miroslav Šulc Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, Laboratory of Theoretical Physical Chemistry, EPFL SB ISIC LCPT, BCH 3110, CH-1015 Lausanne
  • Jiří Vaníček Ecole Polytechnique Fédérale de Lausanne, Institut des Sciences et Ingénierie Chimiques, Laboratory of Theoretical Physical Chemistry, EPFL SB ISIC LCPT, BCH 3110, CH-1015 Lausanne;, Email: jiri.vanicek@epfl.ch

DOI:

https://doi.org/10.2533/chimia.2011.334

Keywords:

Pump-probe, Quantum dynamics, Semiclassical approximation, Split-operator method, Stimulated emission

Abstract

We explore three specific approaches for speeding up the calculation of quantum time correlation functions needed for time-resolved electronic spectra. The first relies on finding a minimum set of sufficiently accurate electronic surfaces. The second increases the time step required for convergence of exact quantum simulations by using different split-step algorithms to solve the time-dependent Schrödinger equation. The third approach lowers the number of trajectories needed for convergence of approximate semiclassical dynamics methods.
CHIMIA Vol. 65 No. 5 (2011): NCCR MUST : A New Swiss Research Priority in Molecular Ultrafast Science and Technology

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Published

2011-05-26

Issue

Vol. 65 No. 5 (2011): NCCR MUST : A New Swiss Research Priority in Molecular Ultrafast Science and Technology

Section

Scientific Articles

License

Copyright (c) 2011 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

[1]
M. Wehrle, M. Šulc, J. Vaníček, Chimia 2011, 65, 334, DOI: 10.2533/chimia.2011.334.