Local Simulation Algorithms for Coulomb Interaction

A. C. Maggs (1) , Vincent Rossetto (1)

1 LPCT - Laboratoire de Physico-Chimie Théorique

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow equilibration using a local Hamiltonian. The method introduces an auxiliary field with constrained dynamics so that the equilibrium distribution is determined by the Coulomb interaction. We demonstrate the efficiency of the method by simulating a simple, charged lattice gas.

Domaines: Mécanique statistique [cond-mat.stat-mech]; Matière Molle [cond-mat.soft]

A. C. Maggs, Vincent Rossetto. Local Simulation Algorithms for Coulomb Interaction. Physical Review Letters, 2002, 88, pp.196402. ⟨10.1103/PhysRevLett.88.196402⟩. ⟨hal-00372282⟩