Electronic energy and charge transfer in ion–atom collisions from a first principles dynamics: He++D and H++Li

We present a first principles molecular dynamics where a many-electron system is described over time allowing for its self-consistent coupling to evolving nuclear motions. Our treatment introduces molecular orbitals written as linear combinations of traveling atomic functions, needed to properly describe state-to-state electronic transitions, and a relax-and-drive procedure to propagate solutions to the coupled equations with different timescales. State-to-state integral cross-sections have been calculated for electron transfer and for excitation, and compare very well to experimental values and other calculations.