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:
https://lup.lub.lu.se/record/7786507
- author
- Stenqvist, Björn
LU
; Trulsson, Martin
; Abrikossov, Alexei
LU
and Lund, Mikael
LU
- organization
- publishing date
- 2015
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 143
- issue
- 1
- article number
- 014109
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- pmid:26156467
- wos:000357873900013
- scopus:84936855331
- pmid:26156467
- ISSN
- 0021-9606
- DOI
- 10.1063/1.4923001
- project
- Electric interactions: A study of cellulose
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- 8d940f0c-71fa-4419-a636-c2d28a984d77 (old id 7786507)
- date added to LUP
- 2016-04-01 10:27:23
- date last changed
- 2023-04-03 07:26:13
@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 < 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.}},
author = {{Stenqvist, Björn and Trulsson, Martin and Abrikossov, Alexei and Lund, Mikael}},
issn = {{0021-9606}},
language = {{eng}},
number = {{1}},
publisher = {{American Institute of Physics (AIP)}},
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}},
doi = {{10.1063/1.4923001}},
volume = {{143}},
year = {{2015}},
}