Subramanian, Priya, Ratliff, Daniel, Rucklidge, Alastair M. and Archer, Andrew J. (2021) Density Distribution in Soft Matter Crystals and Quasicrystals. Physical Review Letters, 126 (21). ISSN 0031-9007
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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.
| Item Type: | Article |
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| Additional Information: | 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. |
| Subjects: | F300 Physics |
| Department: | Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering |
| Depositing User: | Elena Carlaw |
| Date Deposited: | 15 Jun 2021 15:47 |
| Last Modified: | 31 Jul 2021 10:51 |
| URI: | http://nrl.northumbria.ac.uk/id/eprint/46451 |
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