On short-ranged pair-potentials for long-range electrostatics

Stenqvist, Björn; Lund, Mikael

doi:10.1039/c9cp03875b

Cited by 7 publications

(4 citation statements)

References 31 publications

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“…For the simulated water system using R c = 1.28 nm, we have found P = {4, 5, 6} to closely match Ewald and PME results. This agrees with results for the dipolar q -potential in Stockmayer systems using a similar cutoff . There is thus a limit on how many cancellations are appropriate.…”

Section: Discussionsupporting

confidence: 86%

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Generalized Moment Correction for Long-Ranged Electrostatics

Stenqvist

Aspelin

Lund

2020

J. Chem. Theory Comput.

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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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Section: Discussionsupporting

confidence: 86%

“…This agrees with results for the dipolar q-potential in Stockmayer systems using a similar cutoff. 45 There is thus a limit on how many cancellations are appropriate. Although the discrepancies between the pair potentials and Ewald are oscillating, the peaks consistently occur around the cutoff distance.…”

Section: Discussionmentioning

confidence: 99%

Generalized Moment Correction for Long-Ranged Electrostatics

Stenqvist

Aspelin

Lund

2020

J. Chem. Theory Comput.

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“…Note that the Gaussian function gives a discontinuous splitting function at the real space cutoff distance, whereas a truncated Gaussian yields a smooth splitting function 1 . The obtained real space energy term is similar to that in pair-potential theory, 8,9 as for example both the interaction energy and force are zero at the real space cutoff. This feature ensures no neglected contributions in real space, which also makes the truncated Gaussian screening function an ideal candidate for Ewald summations using isotropic periodic boundary conditions.…”

Section: Introductionsupporting

confidence: 70%

An Exact Ewald Summation Method in Theory and Practice

Stenberg

Stenqvist

2020

J. Phys. Chem. A

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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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“…Moreover, in Ref. [13], it has been shown recently that there are plenty of alternatives to the functional form of Eq. ( 12), which serve to describe the structure of actual ionic systems remarkably well.…”

Section: B Electrostatic Energy Contributionsmentioning

confidence: 99%

The role of counterions in ionic liquid crystals

Bartsch,

Bier,

Dietrich

2020

Preprint

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On short-ranged pair-potentials for long-range electrostatics

Abstract: Fast and accurate summation of long-range electrostatics by using a short-ranged pair-potential that ensures moment cancellation in the cutoff sphere.

Cited by 7 publications

References 31 publications

Generalized Moment Correction for Long-Ranged Electrostatics

Generalized Moment Correction for Long-Ranged Electrostatics

An Exact Ewald Summation Method in Theory and Practice

The role of counterions in ionic liquid crystals

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