430 citations · 444 across the 4 of their papers we have counts for
5 papers
Generalized Regular k-point Grid Generation On The Fly
Wiley S. Morgan, John E. Christensen, Parker K. Hamilton +4
In the DFT community, it is common practice to use regular k-point grids (Monkhorst-Pack, MP) for Brillioun zone integration. Recently Wisesa et. al.\cite{wisesa2016efficient} and…
A robust algorithm for -point grid generation and symmetry reduction
Gus L. W. Hart, Jeremy J. Jorgensen, Wiley S. Morgan +1
We develop an algorithm for i) computing generalized regular -point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid point…
Generating derivative superstructures for systems with high configurational freedom
Wiley S. Morgan, Gus L. W. Hart, Rodney W. Forcade
Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the pos…
Numerical Algorithm for Pólya Enumeration Theorem
Conrad W. Rosenbrock, Wiley S. Morgan, Gus L. W. Hart +2
Although the Pólya enumeration theorem has been used extensively for decades, an optimized, purely numerical algorithm for calculating its coefficients is not readily available. We…
Generating derivative structures: Algorithm and applications
Gus L. W. Hart, Rodney W. Forcade
We present an algorithm for generating all derivative superstructures--for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and…