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An Exact Ewald Summation Method in Theory and Practice

Stenberg, S. LU and Stenqvist, B. LU (2020) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 124(19). p.3943-3946
Abstract

We present the widespread Ewald summation method in a new light by utilizing a truncated Gaussian screening charge distribution. This choice entails an exact formalism, also as particle mesh Ewald, which in practice is not always the case when using a Gaussian screening function. The presented approach reduces the number of dependent parameters compared to a Gaussian and, for an infinite reciprocal space cutoff, makes the screening charge distribution width truly arbitrary. As such, this arbitrary variable becomes an ideal tool for computational optimization while maintaining accuracy, which is in contrast to when a Gaussian is used.

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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
124
issue
19
pages
4 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • pmid:32285671
  • scopus:85084695995
ISSN
1520-5215
DOI
10.1021/acs.jpca.0c01684
language
English
LU publication?
yes
id
e6b921b9-d17e-44fb-b42a-fdd8f8f7fdfe
date added to LUP
2020-06-03 12:20:19
date last changed
2024-06-12 14:23:48
@article{e6b921b9-d17e-44fb-b42a-fdd8f8f7fdfe,
  abstract     = {{<p>We present the widespread Ewald summation method in a new light by utilizing a truncated Gaussian screening charge distribution. This choice entails an exact formalism, also as particle mesh Ewald, which in practice is not always the case when using a Gaussian screening function. The presented approach reduces the number of dependent parameters compared to a Gaussian and, for an infinite reciprocal space cutoff, makes the screening charge distribution width truly arbitrary. As such, this arbitrary variable becomes an ideal tool for computational optimization while maintaining accuracy, which is in contrast to when a Gaussian is used.</p>}},
  author       = {{Stenberg, S. and Stenqvist, B.}},
  issn         = {{1520-5215}},
  language     = {{eng}},
  number       = {{19}},
  pages        = {{3943--3946}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}},
  title        = {{An Exact Ewald Summation Method in Theory and Practice}},
  url          = {{http://dx.doi.org/10.1021/acs.jpca.0c01684}},
  doi          = {{10.1021/acs.jpca.0c01684}},
  volume       = {{124}},
  year         = {{2020}},
}