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physics.chem-ph2026
Understanding the Density Maximum of Water with Machine Learned Potentials
Yizhi Song, Renxi Liu, Chunyi Zhang +5
After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 °C. For nearly a century, this phenomenon has be…
physics.chem-ph2026
fix pimd/langevin: An Efficient Implementation of Path Integral Molecular Dynamics in LAMMPS
Yifan Li, Axel Gomez, Kehan Cai +10
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical sys…