PreprintCC BY 4.0arXiv
GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump
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 S2 → S1 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.
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BibTeX
@misc{ando2026implementation,
title = {{GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump}},
author = {Koji Ando},
howpublished = {arXiv},
year = {2026},
month = nov,
doi = {10.48550/arxiv.2608.14544},
eprint = {2608.14544},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2608.14544},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jump
AU - Koji Ando
PY - 2026
DA - 2026/11/05
PB - arXiv
DO - 10.48550/arxiv.2608.14544
UR - https://arxiv.org/abs/2608.14544
AB - 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 → 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.
ER -