The density distribution in soft matter crystals and quasicrystals
The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centred 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 repr...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2021
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| _version_ | 1797100706597961728 |
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| author | Subramanian, P Ratliff, DJ Rucklidge, AM Archer, AJ |
| author_facet | Subramanian, P Ratliff, DJ Rucklidge, AM Archer, AJ |
| author_sort | Subramanian, P |
| collection | OXFORD |
| description | The density distribution in solids is often represented as a sum of Gaussian
peaks (or similar functions) centred 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 3-dimensional quasicrystal forming system
using an accurate non-local density functional theory. |
| first_indexed | 2024-03-07T05:41:25Z |
| format | Journal article |
| id | oxford-uuid:e5b280fa-ef6a-4918-b3d0-9fe9554ade48 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T05:41:25Z |
| publishDate | 2021 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:e5b280fa-ef6a-4918-b3d0-9fe9554ade482022-03-27T10:25:53ZThe density distribution in soft matter crystals and quasicrystalsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:e5b280fa-ef6a-4918-b3d0-9fe9554ade48EnglishSymplectic ElementsAmerican Physical Society2021Subramanian, PRatliff, DJRucklidge, AMArcher, AJThe density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centred 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 3-dimensional quasicrystal forming system using an accurate non-local density functional theory. |
| spellingShingle | Subramanian, P Ratliff, DJ Rucklidge, AM Archer, AJ The density distribution in soft matter crystals and quasicrystals |
| title | The density distribution in soft matter crystals and quasicrystals |
| title_full | The density distribution in soft matter crystals and quasicrystals |
| title_fullStr | The density distribution in soft matter crystals and quasicrystals |
| title_full_unstemmed | The density distribution in soft matter crystals and quasicrystals |
| title_short | The density distribution in soft matter crystals and quasicrystals |
| title_sort | density distribution in soft matter crystals and quasicrystals |
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