Direct summation of dipole-dipole interactions using the Wolf formalism

Research output: Contribution to journalArticle

Abstract

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.

Details

Authors
  • Björn Stenqvist
  • Martin Trulsson
  • Alexei Abrikossov
  • Mikael Lund
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Chemical Sciences
Original languageEnglish
Article number014109
JournalJournal of Chemical Physics
Volume143
Issue number1
Publication statusPublished - 2015
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Physical Chemistry 1 (S) (011001006), Theoretical Chemistry (S) (011001039)

Related projects

Björn Stenqvist, Mikael Lund, Gunnar Karlström & Valera Veryazov

2011/11/012016/05/31

Project: Dissertation

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