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Replicate or alternate? Isotropic boundary conditions and implications for Ewald summation

Stenqvist, B. LU and Lund, M. LU orcid (2018) In EPL 123(1).
Abstract

Periodic boundary conditions (PBC) are well suited to describe repetitive structures in space, yet flawed for isotropic setups in which it is commonly used. We present an approach based on exploiting the congruency of a unit cell which combines the periodic nature of PBC with isotropy of an alternating cell. By applying these isotropic periodic boundary conditions (IPBC) to the standard Ewald summation for electrostatic interactions, we show a marked reduced artificial ordering and a need for significantly less wave vectors to an otherwise equivalent PBC system. The methodology can be trivially implemented in existing molecular dynamics or Metropolis Monte Carlo Ewald summation codes, and is applicable also for particle mesh Ewald... (More)

Periodic boundary conditions (PBC) are well suited to describe repetitive structures in space, yet flawed for isotropic setups in which it is commonly used. We present an approach based on exploiting the congruency of a unit cell which combines the periodic nature of PBC with isotropy of an alternating cell. By applying these isotropic periodic boundary conditions (IPBC) to the standard Ewald summation for electrostatic interactions, we show a marked reduced artificial ordering and a need for significantly less wave vectors to an otherwise equivalent PBC system. The methodology can be trivially implemented in existing molecular dynamics or Metropolis Monte Carlo Ewald summation codes, and is applicable also for particle mesh Ewald summation.

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author
and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
EPL
volume
123
issue
1
article number
10003
publisher
EDP Sciences
external identifiers
  • scopus:85052522621
ISSN
1286-4854
DOI
10.1209/0295-5075/123/10003
language
English
LU publication?
yes
id
de1cf0d9-8dc3-47ab-909f-3a670becabf9
date added to LUP
2018-09-27 11:57:16
date last changed
2023-04-08 17:51:39
@article{de1cf0d9-8dc3-47ab-909f-3a670becabf9,
  abstract     = {{<p>Periodic boundary conditions (PBC) are well suited to describe repetitive structures in space, yet flawed for isotropic setups in which it is commonly used. We present an approach based on exploiting the congruency of a unit cell which combines the periodic nature of PBC with isotropy of an alternating cell. By applying these isotropic periodic boundary conditions (IPBC) to the standard Ewald summation for electrostatic interactions, we show a marked reduced artificial ordering and a need for significantly less wave vectors to an otherwise equivalent PBC system. The methodology can be trivially implemented in existing molecular dynamics or Metropolis Monte Carlo Ewald summation codes, and is applicable also for particle mesh Ewald summation.</p>}},
  author       = {{Stenqvist, B. and Lund, M.}},
  issn         = {{1286-4854}},
  language     = {{eng}},
  month        = {{08}},
  number       = {{1}},
  publisher    = {{EDP Sciences}},
  series       = {{EPL}},
  title        = {{Replicate or alternate? Isotropic boundary conditions and implications for Ewald summation}},
  url          = {{http://dx.doi.org/10.1209/0295-5075/123/10003}},
  doi          = {{10.1209/0295-5075/123/10003}},
  volume       = {{123}},
  year         = {{2018}},
}