A quantum Monte Carlo molecular dynamics scheme represents both electrons and nuclei by guided walker ensembles and is benchmarked on laser-driven H2 against Ehrenfest and Hartree-Fock.
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Molecular dynamics with time dependent quantum Monte Carlo
A quantum Monte Carlo molecular dynamics scheme represents both electrons and nuclei by guided walker ensembles and is benchmarked on laser-driven H2 against Ehrenfest and Hartree-Fock.