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research article
Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods
2011
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.
Type
research article
Web of Science ID
WOS:000291339700012
Author(s)
Date Issued
2011
Published in
Volume
65
Issue
5
Start page
334
End page
338
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
May 26, 2011
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