Modelling non-adiabatic processes using correlated electron-ion dynamics
作者： E. J. McEniry , Y. Wang , D. Dundas , T. N. Todorov , L. Stella
DOI: 10.1140/EPJB/E2010-00280-5
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摘要: Here we survey the theory and applications of a family methods (correlated electron-ion dynamics, or CEID) that can be applied to diverse range problems involving non-adiabatic exchange energy between electrons nuclei. The simplest method, which is paradigm for others, Ehrenfest Dynamics. This radiation damage in metals evolution excited states conjugated polymers. It unable reproduce correct heating nuclei by current carrying electrons, so introduce moment expansion allows us restore spontaneous emission phonons. Because widespread use Non-Equilibrium Green's Functions computing electric currents nanoscale systems, present comparison this formalism with CEID open boundaries. When there strong coupling nuclei, does not converge. We thus conclude reworking converges systematically stable manner.
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