2004/06/09 by Igor Pasichnyk, Burkhard Duenweg, Burkhard Dünweg · 67 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Benchmark (surveying) #Classical mechanics #Computer science #Coulomb #Electron #Interpolation (computer graphics) #Lattice (music) #Molecular dynamics #Physics #Quantum and electron transport phenomena #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Statistical physics #cond-mat.stat-mech
paper · pdf · doi:10.1088/0953-8984/16/38/017
published in Journal of Physics Condensed Matter 16(38), S3999-S4020 (IOP Publishing) · 8 figures
arxiv created 2004/06/09 · openalex publication_date 2004/09/11 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/08
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the molecular dynamics version of the method and show that it is intimately related to the Car–Parrinello approach, while being equivalent to solving Maxwell's equations with a freely adjustable speed of light. Unphysical self-energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented.