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Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique

Stenhammar, Joakim LU ; Trulsson, Martin LU and Linse, Per LU (2011) In Journal of Chemical Physics 134(22).
Abstract
A review of the literature on the calculation of electrostatic potentials, fields, and field gradients in systems consisting of charges and dipoles using the Ewald summation technique is presented. Discrepancies between the previous formulas are highlighted, and an error in the derivation of the reciprocal contributions to the electrostatic field and field gradient is corrected. The new formulas for the field and field gradient are shown to exhibit a termwise identity with the ones for the electrostatic energy.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
134
issue
22
publisher
American Institute of Physics
external identifiers
  • wos:000291660200004
  • scopus:79959465189
ISSN
0021-9606
DOI
10.1063/1.3599045
language
English
LU publication?
yes
id
c47dc00a-30ae-4c70-ab25-f5b754f8a6f6 (old id 1977747)
date added to LUP
2011-06-21 17:54:12
date last changed
2017-08-20 03:24:29
@article{c47dc00a-30ae-4c70-ab25-f5b754f8a6f6,
  abstract     = {A review of the literature on the calculation of electrostatic potentials, fields, and field gradients in systems consisting of charges and dipoles using the Ewald summation technique is presented. Discrepancies between the previous formulas are highlighted, and an error in the derivation of the reciprocal contributions to the electrostatic field and field gradient is corrected. The new formulas for the field and field gradient are shown to exhibit a termwise identity with the ones for the electrostatic energy.},
  articleno    = {224104},
  author       = {Stenhammar, Joakim and Trulsson, Martin and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {22},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique},
  url          = {http://dx.doi.org/10.1063/1.3599045},
  volume       = {134},
  year         = {2011},
}