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physics.comp-ph2026
P3MaZe: a Mass-Zero constrained-dynamics formulation of particle-mesh electrostatics
Federica Troni, Violette Gontran, Davide Grassano +1
We introduce P3MaZe, a real-space particle-mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle Particle-Mesh (P3M) electr…
physics.comp-ph2026
Infrared spectroscopy of protonated water clusters via the quantum thermal bath method and highly accurate machine-learned potentials
T. Baird, R. Vuilleumier, S. Bonella
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous s…
physics.comp-ph2025
Mass-Zero constrained molecular dynamics for electrostatic interactions
Federica Troni, Davide Grassano, Jayashree Narayan +2
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most ef…