GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump
Year: 2026
Type: preprint
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. The method was applied to a three-dimensional spin-boson model and a three-mode model of $S_2 \to S_1$ internal conversion in pyrazine involving a conical intersection. A speedup of an order of magnitude compared to the CPU computation with spawning was achieved, as well as a linear scaling with respect to the number of sampling trajectories.
Source: arXiv (Cornell University)
Author: Ando, Koji
Institution: Tokyo Woman's Christian University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7203603041