A General Algorithm for Calculating Irreducible Brillouin Zones

DOI10.4208/CICP.OA-2021-0094MaRDI QIDQ5065183zbMATH OpenFDO

Authors Jeremy J. Jorgensen, John E. Christensen, Tyler Jarvis, Gus L. W. Hart

Publication date 18 March 2022

Published in Communications in Computational Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2104.05856

zbMATH Keywords

Brillouin zoneirreducible Brillouin zone

Mathematics Subject Classification ID

Other geometric groups, including crystallographic groups (20H15) Computational aspects related to convexity (52B55) Lattices and convex bodies in (n) dimensions (aspects of discrete geometry) (52C07) Relations of manifolds and cell complexes with physics (57Z05) Relations of manifolds and cell complexes with chemistry (57Z15) Computer graphics; computational geometry (digital and algorithmic aspects) (68U05) Analysis of algorithms (68W40)

Recommendations

• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Special points for two-dimensional Brillouin zone or Wigner-Seitz cell integrations
• Tetrahedron methods for Brillouin zone integration
• Quadratic and cubic tetrahedron methods for Brillouin zone integration
• An algebraic formulation and implementation of the tetrahedron linear method for the Brillouin zone integration of spectral functions

Cites work

• A procedure for the construction of Voronoi polyhedra
• Brillouin-zone database on the \textit{Bilbao Crystallographic Server}.
• Julia: a fresh approach to numerical computing
• Low-dimensional lattice basis reduction revisited
• Numerical quadrature in the Brillouin zone for periodic Schrödinger operators
• The quickhull algorithm for convex hulls

Cited in

(5)

• Brillouin zones and the geometry of numbers
• On Brillouin zones
• Local symmetry groups for arbitrary wavevectors
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Representations of the symmetry groups of infinite crystals

Describes a project that uses

Uses Software

• pymatgen
• Julia
• Bilbao Crystallography Server
• Qhull
• GitHub

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