"Correlated Electron-Ion Dynamics (CEID): An efficient method to model
electronic (de)coherence from an atomistic point of view"
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Quantum coherence between electronic and nuclear dynamics, as observed
experimentally in organic semiconductors, is the object of an intense
theoretical and computational effort. To simulate this kind of quantum coherent
dynamics, an efficient numerical scheme based on Correlated Electron-Ion
Dynamics (CEID) has been recently devised [1]. In this talk, I describe a
further generalization of CEID [2] and its practical numerical implementation
[3]. To illustrate the capability of this extended CEID scheme, an atomistic
model of the electronic decoherence of a short conjugated oligomer is presented.
Finally, I discuss convergence and scaling properties of the extended CEID
scheme along with its applicability to larger systems, e.g., to investigate the
non-radiative relaxation of photo-excited conjugated polymers [4].
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[1] L. Stella et al., J. Chem. Phys. 127, 214104 (2007)
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[2] L. Stella et al., J. Chem. Phys. 134, 194105 (2011)
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[3] https://bitbucket.org/lstella/polyceid
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[4] E.J. McEniry et al., Eur. Phys. J. B 77, 305–329 (2010)