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PRODID:UW-Madison-Physics-Events
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SEQUENCE:0
UID:UW-Physics-Event-8467
DTSTART:20231016T190000Z
DTEND:20231016T200000Z
DTSTAMP:20240420T061329Z
LAST-MODIFIED:20231013T164135Z
LOCATION:Rm. 8335\, Chemistry Bldg.
SUMMARY:Bridging the Quantum-Classical Divide in Molecular Dynamics: T
he Koopmon Method\, Wisconsin Quantum Institute\, Dr. Paul Bergold \,
University of Surrey
DESCRIPTION:Although many-body quantum simulations have greatly benefi
ted from high-performance computing facilities\, large molecular syste
ms continue to pose formidable challenges. Mixed quantum-classical mod
els\, such as Bornâ€”Oppenheimer molecular dynamics or Ehrenfest dynam
ics\, have been proposed to overcome the computational costs of fully
quantum approaches. However\, current mixed quantum-classical models t
ypically suffer from long-standing consistency issues. In this talk\,
we present a fully Hamiltonian theory of quantum-classical dynamics ba
sed on a geometric approach and Koopman wave functions. The resulting
model appears to be the first to ensure a series of consistency proper
ties\, beyond the positivity of quantum and classical densities. We al
so exploit Lagrangian trajectories to formulate a finite-dimensional c
losure scheme for numerical implementations\, the "Koopmon method". Nu
merical experiments demonstrate that the Koopmon method is able to cap
ture effects beyond Ehrenfest dynamics in both the classical and the q
uantum sectors.
URL:https://www.physics.wisc.edu/events/?id=8467
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