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math.NA2023★ 3 cited
Koopmon trajectories in nonadiabatic quantum-classical dynamics
Werner Bauer, Paul Bergold, François Gay-Balmaz +1
In order to alleviate the computational costs of fully quantum nonadiabatic dynamics, we present a mixed quantum-classical (MQC) particle method based on the theory of Koopman wave…
math-ph2023★ 1 cited
Madelung transform and variational asymptotics in Born-Oppenheimer molecular dynamics
Paul Bergold, Cesare Tronci
While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in t…