Density Distribution in Soft Matter Crystals and Quasicrystals

Priya Subramanian; Daniel Ratliff; Alastair M. Rucklidge; Andrew J. Archer

doi:10.1103/PhysRevLett.126.218003

Density Distribution in Soft Matter Crystals and Quasicrystals

Priya Subramanian^*, Daniel Ratliff, Alastair M. Rucklidge, Andrew J. Archer

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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Abstract

The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centered on lattice sites or via a Fourier sum. Here, we argue that representing instead the logarithm of the density distribution via a Fourier sum is better. We show that truncating such a representation after only a few terms can be highly accurate for soft matter crystals. For quasicrystals, this sum does not truncate so easily, nonetheless, representing the density profile in this way is still of great use, enabling us to calculate the phase diagram for a three-dimensional quasicrystal-forming system using an accurate nonlocal density functional theory.

Original language	English
Article number	218003
Journal	Physical Review Letters
Volume	126
Issue number	21
DOIs	https://doi.org/10.1103/PhysRevLett.126.218003
Publication status	Published - 26 May 2021

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title = "Density Distribution in Soft Matter Crystals and Quasicrystals",

abstract = "The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centered on lattice sites or via a Fourier sum. Here, we argue that representing instead the logarithm of the density distribution via a Fourier sum is better. We show that truncating such a representation after only a few terms can be highly accurate for soft matter crystals. For quasicrystals, this sum does not truncate so easily, nonetheless, representing the density profile in this way is still of great use, enabling us to calculate the phase diagram for a three-dimensional quasicrystal-forming system using an accurate nonlocal density functional theory.",

author = "Priya Subramanian and Daniel Ratliff and Rucklidge, \{Alastair M.\} and Archer, \{Andrew J.\}",

note = "Funding information: This work was supported by a Hooke Research Fellowship (P. S.), the EPSRC under Grants No. EP/P015689/1 (A. J. A., D. J. R.) and No. EP/P015611/1 (AMR), and the Leverhulme Trust (No. RF-2018-449/9, A. M. R.). This work was undertaken on ARC4, part of the High Performance Computing facilities at the University of Leeds, U.K. We acknowledge Ken Elder and Joe Firth for valuable discussions.",

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doi = "10.1103/PhysRevLett.126.218003",

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AU - Subramanian, Priya

AU - Ratliff, Daniel

AU - Rucklidge, Alastair M.

AU - Archer, Andrew J.

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N2 - The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centered on lattice sites or via a Fourier sum. Here, we argue that representing instead the logarithm of the density distribution via a Fourier sum is better. We show that truncating such a representation after only a few terms can be highly accurate for soft matter crystals. For quasicrystals, this sum does not truncate so easily, nonetheless, representing the density profile in this way is still of great use, enabling us to calculate the phase diagram for a three-dimensional quasicrystal-forming system using an accurate nonlocal density functional theory.

AB - The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centered on lattice sites or via a Fourier sum. Here, we argue that representing instead the logarithm of the density distribution via a Fourier sum is better. We show that truncating such a representation after only a few terms can be highly accurate for soft matter crystals. For quasicrystals, this sum does not truncate so easily, nonetheless, representing the density profile in this way is still of great use, enabling us to calculate the phase diagram for a three-dimensional quasicrystal-forming system using an accurate nonlocal density functional theory.

UR - https://www.scopus.com/pages/publications/85107280227

U2 - 10.1103/PhysRevLett.126.218003

DO - 10.1103/PhysRevLett.126.218003

M3 - Article

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VL - 126

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ER -

Density Distribution in Soft Matter Crystals and Quasicrystals

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