Multi-GPU RI-HF Energies and Analytic Gradients $-$ Towards High Throughput Ab Initio Molecular Dynamics

Fuente: arXiv

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Bibliographic Details
Main Authors:	Stocks, Ryan, Palethorpe, Elise, Barca, Giuseppe M. J.
Format:	Preprint
Published:	2024
Subjects:	Computational Physics Materials Science Chemical Physics Quantum Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2407.19614