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P3MaZe: a Mass-Zero constrained-dynamics formulation of particle–mesh electro...
<p>We introduce P3MaZe, a real-space particle–mesh electrostatic method that combines the standard short-range/long-range decomposition of Particle-Particle... -
Electrostatic interactions in atomistic and machine-learned potentials for po...
<p>Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian... -
Mass-zero constrained molecular dynamics for electrostatic interactions
<p>Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems....
