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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-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…