"Correlated Electron-Ion Dynamics (CEID): An efficient method to model electronic (de)coherence from an atomistic point of view"

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].

[1] L. Stella et al., J. Chem. Phys. 127, 214104 (2007)
[2] L. Stella et al., J. Chem. Phys. 134, 194105 (2011)
[3] https://bitbucket.org/lstella/polyceid
[4] E.J. McEniry et al., Eur. Phys. J. B 77, 305–329 (2010)