Abstract by John Christensen
Physics and Astronomy
Why a Polygon is Mostly Pointless
When performing materials calculations, one of the most computationally expensive calculations is performing an integral of the electronic band structure of a material. Integration techniques that rely on non-uniform sampling cannot utilize the full symmetry of the system. To ensure optimal symmetry reduction, calculations should be performed in the symmetrically irreducible Brillouin zone (IBZ). We present an algorithm for finding the IBZ for an arbitrary lattice.