most citedOptimizing thermoelectric performance of graphene antidot lattices via quantum transport and machine-learning molecular dynamics simulations

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cond-mat.mtrl-sci2024★ 1 cited

Million-atom heat transport simulations of polycrystalline graphene approaching first-principles accuracy enabled by neuroevolution potential on desktop GPUs

Xiaoye Zhou, Yuqi Liu, Benrui Tang +5

First-principles molecular dynamics simulations of heat transport in systems with large-scale structural features are challenging due to their high computational cost. Here, using…