Direct summation of dipoledipole interactions using the Wolf formalism
(2015) In Journal of Chemical Physics 143(1). Abstract
 We present an expanded Wolf formalism for direct summation of longrange dipoledipole interactions and ruleofthumbs how to choose optimal spherical cutoff (Rc) and damping parameter (alpha). This is done by comparing liquid radial distribution functions, dipoledipole 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 Rc > 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 longrange dipoledipole interactions and ruleofthumbs how to choose optimal spherical cutoff (Rc) and damping parameter (alpha). This is done by comparing liquid radial distribution functions, dipoledipole 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 Rc > 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:
http://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
 publisher
 American Institute of Physics
 external identifiers

 pmid:26156467
 wos:000357873900013
 scopus:84936855331
 ISSN
 00219606
 DOI
 10.1063/1.4923001
 language
 English
 LU publication?
 yes
 id
 8d940f0c71fa4419a636c2d28a984d77 (old id 7786507)
 date added to LUP
 20150907 12:37:55
 date last changed
 20170910 03:14:32
@article{8d940f0c71fa4419a636c2d28a984d77, abstract = {We present an expanded Wolf formalism for direct summation of longrange dipoledipole interactions and ruleofthumbs how to choose optimal spherical cutoff (Rc) and damping parameter (alpha). This is done by comparing liquid radial distribution functions, dipoledipole 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 Rc > 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 = {00219606}, language = {eng}, number = {1}, publisher = {American Institute of Physics}, series = {Journal of Chemical Physics}, title = {Direct summation of dipoledipole interactions using the Wolf formalism}, url = {http://dx.doi.org/10.1063/1.4923001}, volume = {143}, year = {2015}, }