most citedAtomic cluster expansion force field based thermal property material design with density functional theory level accuracy in non-equilibrium molecular dynamics calculations over sub-million atoms

2 citations · 2 across the 1 of their papers we have counts for

collaborators

1 paper

cond-mat.mtrl-sci2023★ 2 cited

Atomic cluster expansion force field based thermal property material design with density functional theory level accuracy in non-equilibrium molecular dynamics calculations over sub-million atoms

Takumi Araki, Shinnosuke Hattori, Toshio Nishi +1

Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as…