Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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

Stenhammar, Joakim LU ; Trulsson, Martin LU orcid 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.
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
134
issue
22
article number
224104
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000291660200004
  • scopus:79959465189
  • pmid:21682504
ISSN
0021-9606
DOI
10.1063/1.3599045
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
c47dc00a-30ae-4c70-ab25-f5b754f8a6f6 (old id 1977747)
date added to LUP
2016-04-01 11:05:40
date last changed
2021-08-25 01:58:39
@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.},
  author       = {Stenhammar, Joakim and Trulsson, Martin and Linse, Per},
  issn         = {0021-9606},
  language     = {eng},
  number       = {22},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique},
  url          = {https://lup.lub.lu.se/search/ws/files/2374072/1977750.pdf},
  doi          = {10.1063/1.3599045},
  volume       = {134},
  year         = {2011},
}