The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

Direct summation of dipole-dipole interactions using the Wolf formalism

Author

  • Björn Stenqvist
  • Martin Trulsson
  • Alexei Abrikossov
  • Mikael Lund

Summary, in English

We present an expanded Wolf formalism for direct summation of long-range dipole-dipole interactions and rule-of-thumbs how to choose optimal spherical cutoff (R-c) and damping parameter (alpha). This is done by comparing liquid radial distribution functions, dipole-dipole orientation correlations, particle energies, and dielectric constants, with Ewald sums and the Reaction field method. The resulting rule states that alpha sigma < 1 and alpha R-c > 3 for reduced densities around rho* = 1 where sigma is the particle size. Being a pair potential, the presented approach scales linearly with system size and is applicable to simulations involving point dipoles such as the Stockmayer fluid and polarizable water models. (C) 2015 AIP Publishing LLC.

Department/s

  • Computational Chemistry
  • Physical Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2015

Language

English

Publication/Series

Journal of Chemical Physics

Volume

143

Issue

1

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Chemical Sciences

Status

Published

Project

  • Electric interactions: A study of cellulose

ISBN/ISSN/Other

  • ISSN: 0021-9606