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Gaussian tight binding study of ultrafast electron dynamics
Computer simulations are invaluable for the study of ultrafast phenomena, as it is not possible to directly access the electronic and nuclear dynamics in experiments. We present an efficient method for simulating the time-dependent coupled electron-ion dynamics within the Ehrenfest picture in molecules under the influence of time-dependent electric fields, based on an extension of the density-functional tight binding model. We consider self-consistency in a self-multipole-consistent framework,doi:10.25560/54667 fatcat:n6j7k644k5cdtmss6hfgzu6r3a