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Coupling of electrons to the electromagnetic field in a localized basis

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Title: Coupling of electrons to the electromagnetic field in a localized basis
Author: Allen, Roland E.
Abstract: A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in, e.g., first-principles-based simulations of the coupled dynamics of electrons and nuclei in materials and molecules responding to ultrashort laser pulses. Some additional aspects of nonadiabatic dynamical simulations are also discussed, including the potential of "reduced Ehrenfest" simulations for treating problems where standard Ehrenfest simulations will fail.
Description: Journals published by the American Physical Society can be found at http://journals.aps.org/
Publisher: American Physical Society
Subject: INTENSE LASER-PULSES
MOLECULAR-DYNAMICS
TIGHT-BINDING
COMPLEX
MATERIALS
TRANSITIONS
SIMULATIONS
PHOTOISOMERIZATION
POTENTIALS
SURFACES
STILBENE
Physics
Department: Physics and Astronomy
URI: http://dx.doi.org/10.1103/PhysRevB.78.064305
Date: 2008

Citation

Roland E. Allen. Phys.Rev.B 78 064305 2008."Copyright (2008) by the American Physical Society."

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