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  4. Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods
 
research article

Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods

Wehrle, Marius  
•
Sulc, Miroslav  
•
Vanicek, Jiri  
2011
CHIMIA

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.

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Type
research article
DOI
10.2533/chimia.2011.334
Web of Science ID

WOS:000291339700012

Author(s)
Wehrle, Marius  
Sulc, Miroslav  
Vanicek, Jiri  
Date Issued

2011

Published in
CHIMIA
Volume

65

Issue

5

Start page

334

End page

338

Subjects

Pump-probe

•

Quantum dynamics

•

Semiclassical approximation

•

Split-operator method

•

Stimulated emission

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPT  
Available on Infoscience
May 26, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/67897
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