Abstract
A general formalism is presented that treats selfconsistently and simultaneously classical atomic motion and quantum electronic excitations in dynamical processes of atomic many-body systems (non-adiabatic quantum molecular dynamics). On the basis of time-dependent density functional theory, coupled highly non-linear equations of motion are derived for arbitrary basis sets for the time-dependent Kohn-Sham orbitals. Possible approximations to make the approach practical for large atomic cluster systems are discussed. As a first application of the still exact equations of motion, non-adiabatic effects in the scattering of H++H, as a case study, are investigated.
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Saalmann, U., Schmidt, R. Non-adiabatic quantum molecular dynamics: basic formalism and case study. Z Phys D - Atoms, Molecules and Clusters 38, 153–163 (1996). https://doi.org/10.1007/s004600050077
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DOI: https://doi.org/10.1007/s004600050077