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Generalized Moment Correction for Long-Ranged Electrostatics

Stenqvist, Björn LU ; Aspelin, Vidar LU and Lund, Mikael LU (2020) In Journal of Chemical Theory and Computation 16(6). p.3737-3745
Abstract

Describing long-ranged electrostatics using short-ranged pair potentials is appealing because the computational complexity scales linearly with the number of particles. The foundation of the approach presented here is to mimic the long-ranged medium response by cancelling electric multipoles within a small cutoff sphere. We propose a rigorous and formally exact new method that cancels up to infinitely many multipole moments and is free of operational damping parameters often required in existing theories. Using molecular dynamics simulations of water with and without added salt, we discuss radial distribution functions, Kirkwood-Buff integrals, dielectrics, diffusion coefficients, and angular correlations in relation to existing... (More)

Describing long-ranged electrostatics using short-ranged pair potentials is appealing because the computational complexity scales linearly with the number of particles. The foundation of the approach presented here is to mimic the long-ranged medium response by cancelling electric multipoles within a small cutoff sphere. We propose a rigorous and formally exact new method that cancels up to infinitely many multipole moments and is free of operational damping parameters often required in existing theories. Using molecular dynamics simulations of water with and without added salt, we discuss radial distribution functions, Kirkwood-Buff integrals, dielectrics, diffusion coefficients, and angular correlations in relation to existing electrostatic models. We find that the proposed method is an efficient and accurate alternative for handling long-ranged electrostatics as compared to Ewald summation schemes. The methodology and proposed parameterization are applicable also for dipole-dipole interactions.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
16
issue
6
pages
9 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85086282351
  • pmid:32315176
ISSN
1549-9618
DOI
10.1021/acs.jctc.9b01003
language
English
LU publication?
yes
id
7caa3d5d-1652-4f34-a89b-9f3c289ef750
date added to LUP
2020-07-03 08:59:26
date last changed
2021-05-11 01:52:33
@article{7caa3d5d-1652-4f34-a89b-9f3c289ef750,
  abstract     = {<p>Describing long-ranged electrostatics using short-ranged pair potentials is appealing because the computational complexity scales linearly with the number of particles. The foundation of the approach presented here is to mimic the long-ranged medium response by cancelling electric multipoles within a small cutoff sphere. We propose a rigorous and formally exact new method that cancels up to infinitely many multipole moments and is free of operational damping parameters often required in existing theories. Using molecular dynamics simulations of water with and without added salt, we discuss radial distribution functions, Kirkwood-Buff integrals, dielectrics, diffusion coefficients, and angular correlations in relation to existing electrostatic models. We find that the proposed method is an efficient and accurate alternative for handling long-ranged electrostatics as compared to Ewald summation schemes. The methodology and proposed parameterization are applicable also for dipole-dipole interactions.</p>},
  author       = {Stenqvist, Björn and Aspelin, Vidar and Lund, Mikael},
  issn         = {1549-9618},
  language     = {eng},
  number       = {6},
  pages        = {3737--3745},
  publisher    = {The American Chemical Society (ACS)},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Generalized Moment Correction for Long-Ranged Electrostatics},
  url          = {http://dx.doi.org/10.1021/acs.jctc.9b01003},
  doi          = {10.1021/acs.jctc.9b01003},
  volume       = {16},
  year         = {2020},
}