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Path-integral molecular dynamics of muonium in diamond using machine-learning force field
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B
DOI：10.1016/j.physb.2026.418749.png)
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Abstract
En 中文
• Greatly reduced PIMD cost for muons in solids with all nuclear quantum effects. • Machine learning force field for muon-induced system with near DFT accuracy. • Large-bead-number PIMD simulations yield fully converged muon spatial distribution. • Distinguishing 2 muonium states in diamond at low temperature without inter-site hopping.
Keywords:
muonium
diamond
path-integral molecular dynamics
machine learning force field
nuclear quantum effects
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