Coupled quantum-classical dynamics in the Liouvillian framework
About this lesson
Matthias Degroote (Boehringer Ingelheim SComm) https://simons.berkeley.edu/talks/matthias-degroote-boehringer-ingelheim-scomm-2026-05-29 Quantum Advantage for Computational Chemistry Molecular dynamics is one of the most used primitives in computational chemistry for drug design. It requires accurate forces to propagate nuclei in time. A direct translation of this algorithm to quantum computers demonstrated that it is hard to scale and might not be the way forward. In this talk I will present a coherent algorithm that uses a Liouvillian evolution to propagate the nuclei while remaining in the Born-Oppenheimer picture that was introduced to address this problem. I will show the scaling and demonstrate that it is possible to use a simple Nosé thermostat with minor modifications. I will also present a second method that uses the Liouvillian as a subroutine in the calculation of relative binding free energies through thermal integration.
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