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.
(Less)
- author
- Stenqvist, Björn
LU
; Aspelin, Vidar
LU
and Lund, Mikael
LU
- organization
- publishing date
- 2020
- 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
- 2024-03-20 12:22:56
@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}},
}