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Photo Mikael Lund

Mikael Lund

Professor

Photo Mikael Lund

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

Author

  • B. Stenqvist
  • M. Lund

Summary, in English

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.

Department/s

  • Physical Chemistry
  • Computational Chemistry
  • eSSENCE: The e-Science Collaboration

Publishing year

2018-08-06

Language

English

Publication/Series

EPL

Volume

123

Issue

1

Document type

Journal article

Publisher

EDP Sciences

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 1286-4854