TY - JOUR
T1 - Density Distribution in Soft Matter Crystals and Quasicrystals
AU - Subramanian, Priya
AU - Ratliff, Daniel
AU - Rucklidge, Alastair M.
AU - Archer, Andrew J.
N1 - 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.
PY - 2021/5/26
Y1 - 2021/5/26
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 - http://www.scopus.com/inward/record.url?scp=85107280227&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.126.218003
DO - 10.1103/PhysRevLett.126.218003
M3 - Article
AN - SCOPUS:85107280227
SN - 0031-9007
VL - 126
JO - Physical Review Letters
JF - Physical Review Letters
IS - 21
M1 - 218003
ER -