title: Accelerating calculations of ultrafast time-resolved electronic spectra with efficient quantum dynamics methods.
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.
authors: Ecole Polytechnique Fédérale de Lausanne Institut des Sciences et Ingénierie Chimiques Laboratory of Theoretical Physical Chemistry.
authors: Marius
authors: M
authors: Wehrle
authors: Miroslav
authors: M
authors: Sulc
authors: Jirí
authors: J
authors: Vanícek