MixPI implements mixed-time-slicing path integral molecular dynamics in CP2K, allowing per-atom bead counts, and validates the implementation on water structure and a quantized-electron cobalt system.
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MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations
MixPI implements mixed-time-slicing path integral molecular dynamics in CP2K, allowing per-atom bead counts, and validates the implementation on water structure and a quantized-electron cobalt system.