Passage from Quantum to Classical Molecular Dynamics in the Presence of Coulomb Interactions
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PDEs in connection with quantum mechanics (35Q40) PDEs with low regular coefficients and/or low regular data (35R05) Phase-space methods including Wigner distributions, etc. applied to problems in quantum mechanics (81S30) Molecular physics (81V55) Classical flows, reactions, etc. in chemistry (92E20)
Abstract: We present a rigorous derivation of classical molecular dynamics (MD) from quantum molecular dynamics (QMD) that applies to the standard Hamiltonians of molecular physics with Coulomb interactions. The derivation is valid away from possible electronic eigenvalue crossings.
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Cited in
(17)- Almost everywhere well-posedness of continuity equations with measure initial data
- Well posedness of ODE's and continuity equations with nonsmooth vector fields, and applications
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- Global semiclassical limit from Hartree to Vlasov equation for concentrated initial data
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