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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1977747
- author
- Stenhammar, Joakim
LU
; Trulsson, Martin
LU
and Linse, Per
LU
- organization
- publishing date
- 2011
- 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
- 2023-01-02 18:33:57
@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/files/2374072/1977750.pdf}},
doi = {{10.1063/1.3599045}},
volume = {{134}},
year = {{2011}},
}