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This article reports on optimizing mixed quantum-classical molecular dynamics simulations by porting algorithms from CPU to GPU, specifically removing trajectory spawning overhead to achieve linear scaling and a tenfold speedup. While the underlying physics involves quantum mechanics, the core contribution is an engineering advancement in computational infrastructure for simulating quantum systems rather than new theoretical breakthroughs or general-purpose AI models.
GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump
arXiv:2608.14544v1 Announce Type: cross Abstract: We implemented on GPU a mixed quantum-classical Liouville molecular dynamics simulation based on a momentum-jump-free theory. The trajectory spawning that was previously implemented on CPU for sampling enhancement was eliminated to avoid the overhead of thread divergence and dynamic memory allocation on the GPU. This achieved a speedup of an order of magnitude compared to the CPU computation with spawning, as well as a linear scaling with respect to the number of sampling trajectories.
Abstract:We implemented on GPU a mixed quantum-classical Liouville molecular dynamics simulation based on a momentum-jump-free theory. The trajectory spawning that was previously implemented on CPU for sampling enhancement was eliminated to avoid the overhead of thread divergence and dynamic memory allocation on the GPU. This achieved a speedup of an order of magnitude compared to the CPU computation with spawning, as well as a linear scaling with respect to the number of sampling trajectories.
Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
arXiv:2608.14544 [physics.chem-ph]
(or arXiv:2608.14544v1 [physics.chem-ph] for this version)
https://doi.org/10.48550/arXiv.2608.14544 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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