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Tight-binding Electron-ion Dynamics: A Method for treating nonadiabatic processes and Interactions with Electromagnetic Radiation

Published online by Cambridge University Press:  10 February 2011

J. S. Graves and
R. E. Allen
J. S. Graves
Affiliation:
Department of Physics, Texas A&M University, College Station, Texas, 77843
R. E. Allen
Affiliation:
Department of Physics, Texas A&M University, College Station, Texas, 77843
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Abstract

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.

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