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Published online by Cambridge University Press: 10 February 2011
A method is introduced for simulations of the coupled dynamics of electrons and ions in a molecule or material. It is applicable to general nonadiabatic processes, including interactions with an arbitrarily intense radiation field. The field is included in the electronic Hamiltonian through a time-dependent Peierls substitution. The time-dependent Schrödinger equation is solved with an algorithm that preserves orthogonality, and the atomic forces are obtained from a generalized Ehrenfest theorem. Calculations for GaAs and Si demonstrate that the method is reliable and quantitative.