Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods
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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Wehrle, M., Sulc, M., & Vanicek, J. (2011). Accelerating Calculations of Ultrafast Time-Resolved Electronic Spectra with Efficient Quantum Dynamics Methods. Chimia, 65(5), 334–338. https://doi.org/10.2533/chimia.2011.334
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WOS:000291339700012
2011
65
5
334
338
REVIEWED
EPFL