Flexible Multipole Moments in Smooth Particle Mesh EwaldCitation formats

Standard

Flexible Multipole Moments in Smooth Particle Mesh Ewald. / Symons, Benjamin; Popelier, Paul.

In: The Journal of chemical physics, 2022.

Research output: Contribution to journalArticlepeer-review

Harvard

Symons, B & Popelier, P 2022, 'Flexible Multipole Moments in Smooth Particle Mesh Ewald', The Journal of chemical physics.

APA

Symons, B., & Popelier, P. (2022). Flexible Multipole Moments in Smooth Particle Mesh Ewald. The Journal of chemical physics.

Vancouver

Symons B, Popelier P. Flexible Multipole Moments in Smooth Particle Mesh Ewald. The Journal of chemical physics. 2022.

Author

Symons, Benjamin ; Popelier, Paul. / Flexible Multipole Moments in Smooth Particle Mesh Ewald. In: The Journal of chemical physics. 2022.

Bibtex

@article{f2f9796633cf4f4985c0712b879a700b,
title = "Flexible Multipole Moments in Smooth Particle Mesh Ewald",
abstract = "The smooth particle mesh Ewald sum is extended with additional force terms that arise from so-called flexible multipolemoments. These are multipole moments (of any rank) that depend explicitly on atomic positions in some local environmentthat can be made arbitrarily large. By introducing explicit dependence on atomic positions, flexible multipolemoments are polarised by their local environment, allowing both intramolecular and intermolecular polarisation to becaptured. Multipolar torques are discussed in detail and it is shown that they arise naturally in the presented framework.Furthermore, we give details of how we validated our implementation of the flexible smooth particle mesh Ewald sumby considering two mathematical limits of the smooth particle mesh Ewald summation.",
author = "Benjamin Symons and Paul Popelier",
year = "2022",
language = "English",
journal = "The Journal of chemical physics",
issn = "0021-9606",
publisher = "American Institute of Physics",

}

RIS

TY - JOUR

T1 - Flexible Multipole Moments in Smooth Particle Mesh Ewald

AU - Symons, Benjamin

AU - Popelier, Paul

PY - 2022

Y1 - 2022

N2 - The smooth particle mesh Ewald sum is extended with additional force terms that arise from so-called flexible multipolemoments. These are multipole moments (of any rank) that depend explicitly on atomic positions in some local environmentthat can be made arbitrarily large. By introducing explicit dependence on atomic positions, flexible multipolemoments are polarised by their local environment, allowing both intramolecular and intermolecular polarisation to becaptured. Multipolar torques are discussed in detail and it is shown that they arise naturally in the presented framework.Furthermore, we give details of how we validated our implementation of the flexible smooth particle mesh Ewald sumby considering two mathematical limits of the smooth particle mesh Ewald summation.

AB - The smooth particle mesh Ewald sum is extended with additional force terms that arise from so-called flexible multipolemoments. These are multipole moments (of any rank) that depend explicitly on atomic positions in some local environmentthat can be made arbitrarily large. By introducing explicit dependence on atomic positions, flexible multipolemoments are polarised by their local environment, allowing both intramolecular and intermolecular polarisation to becaptured. Multipolar torques are discussed in detail and it is shown that they arise naturally in the presented framework.Furthermore, we give details of how we validated our implementation of the flexible smooth particle mesh Ewald sumby considering two mathematical limits of the smooth particle mesh Ewald summation.

M3 - Article

JO - The Journal of chemical physics

JF - The Journal of chemical physics

SN - 0021-9606

ER -