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Direct summation of dipole-dipole interactions using the Wolf formalism

Stenqvist, Björn LU ; Trulsson, Martin; Abrikossov, Alexei LU and Lund, Mikael LU (2015) In Journal of Chemical Physics 143(1).
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
143
issue
1
publisher
American Institute of Physics
external identifiers
  • pmid:26156467
  • wos:000357873900013
  • scopus:84936855331
ISSN
0021-9606
DOI
10.1063/1.4923001
language
English
LU publication?
yes
id
8d940f0c-71fa-4419-a636-c2d28a984d77 (old id 7786507)
date added to LUP
2015-09-07 12:37:55
date last changed
2017-09-10 03:14:32
@article{8d940f0c-71fa-4419-a636-c2d28a984d77,
  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 &lt; 1 and alpha R-c &gt; 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.},
  articleno    = {014109},
  author       = {Stenqvist, Björn and Trulsson, Martin and Abrikossov, Alexei and Lund, Mikael},
  issn         = {0021-9606},
  language     = {eng},
  number       = {1},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Direct summation of dipole-dipole interactions using the Wolf formalism},
  url          = {http://dx.doi.org/10.1063/1.4923001},
  volume       = {143},
  year         = {2015},
}