Propagators for the Time-Dependent Kohn-Sham Equations: Multistep, Runge-Kutta, Exponential Runge-Kutta, and Commutator Free Magnus Methods.
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DOI: 10.1021/acs.jctc.8b00197
Abstract: We examine various integration schemes for the time-dependent Kohn-Sham equations. Contrary to the time-dependent Schrödinger's equation, this set of equations is nonlinear, due to the dependence of the Hamiltonian on the electronic density. We discuss… read more here.
Keywords: time dependent; commutator free; runge kutta; runge ... See more keywords