2007/07/02 by Antoine Carré, Ludovic Berthier, Juergen Horbach +3 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Amorphous solid #Charge (physics) #Chemistry #Coulomb #Crystallography #Cutoff #Electron #Electrostatics #Ewald summation #Glass properties and applications #Material Dynamics and Properties #Materials science #Molecular dynamics #Physics #Quantum mechanics #Range (aeronautics) #Spectroscopy and Quantum Chemical Studies #Statistical physics #Yukawa potential #cond-mat.stat-mech
paper · pdf · doi:10.1063/1.2777136
published as J. Chem. Phys. 127, 114512 (2007) · 10 pages; 11 figs
arxiv created 2007/07/02 · openalex publication_date 2007/09/21 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We show that finite-range alternatives to the standard long-range pair potential for silica by van Beest et al. [Phys. Rev. Lett. 64, 1955 (1990)] might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance rc such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for rc approximately 10 A. For lower values of rc, the long-range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.