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.

Published in:
Chimia, 65, 5, 334-338
Year:
2011
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