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A mixed quantum-classical approach to simulate the coupled dynamics ofelectrons and nuclei in nanoscale molecular systems is presented. The methodrelies on a second order expansion of the Lagrangian in time-dependent densityfunctional theory (TDDFT) around a suitable reference density. We show that theinclusion of the second order term renders the method a self-consistent schemeand improves the calculated optical spectra of molecules by a proper treatmentof the coupled response. In the application to ion-fullerene collisions, theinclusion of self-consistency is found to be crucial for a correct descriptionof the charge transfer between projectile and target. For a model of thephotoreceptor in retinal proteins, nonadiabatic molecular dynamics simulationsare performed and reveal problems of TDDFT in the prediction of intra-molecularcharge transfer excitations.Comment: 9 pages, 8 figures. Minor changes in content wrt older versio

the european physical journal. d, atomic, molecular and optical physics/the european physical journal. d, atomic, molecular, optical and plasma physics

Importance of electronic self-consistency in the TDDFT based treatment of nonadiabatic molecular dynamics