National Supercomputer Centre at Linköping University

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Classical and machine-learning-based molecular dynamics
Title: Classical and machine-learning-based molecular dynamics
DNr: LiU-gpu-2024-7
Project Type: LiU Compute
Principal Investigator: Davide Sangiovanni <davide.sangiovanni@liu.se>
Affiliation: Linköpings universitet
Duration: 2024-05-01 – 2025-05-01
Classification: 10304
Keywords:

Abstract

We intend to exploit Sigma resources to run efficient structural-search and lattice transformation-path algorithms optimized for GPU's on different architectures. These algorithms have been recently developed within the Theoretical Physics Division. Our goal is to find correlations between polymprph energy differences and tendency of alloys to undergo transformation-induced plasticity upon loading.