2003/12/31 by Jörg Rottler, A. C. Maggs · 90 citations
Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Classical mechanics #Coulomb #Coupling (piping) #Degrees of freedom (physics and chemistry) #Electric field #Electric potential #Electron #Materials science #Molecular dynamics #Physics #Quantum and electron transport phenomena #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #Thermodynamics #Thermostat #cond-mat.soft #cond-mat.stat-mech #physics.chem-ph
paper · pdf · doi:10.1103/physrevlett.93.170201
published in Physical Review Letters 93(17), 170201 (American Physical Society) · 4 pages with 3 figures
openalex publication_date 2004/10/18 · arxiv created 2004/11/27 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic degrees of freedom the field configuration converges to a solution of the Poisson equation much like the electronic degrees of freedom approach the ground state in ab initio molecular dynamics.