Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Forcade, Rodney"'
Autor:
Morgan, Wiley S., Christensen, John E., Hamilton, Parker K., Jorgensen, Jeremy J., Campbell, Branton J., Hart, Gus L. W., Forcade, Rodney W.
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 Morgan et. al.\cite{MORGAN2018424} demonstrated that generalized regul
Externí odkaz:
http://arxiv.org/abs/1902.03257
We develop an algorithm for i) computing generalized regular $k$-point grids, ii) reducing the grids to their symmetrically distinct points, and iii) mapping the reduced grid points into the Brillouin zone. The algorithm exploits the connection betwe
Externí odkaz:
http://arxiv.org/abs/1809.10261
Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding all symmet
Externí odkaz:
http://arxiv.org/abs/1701.02382
Autor:
Morgan, Wiley S. a, Christensen, John E. a, Hamilton, Parker K. a, Jorgensen, Jeremy J. a, Campbell, Branton J. a, Hart, Gus L.W. a, ⁎, Forcade, Rodney W. b
Publikováno v:
In Computational Materials Science 15 February 2020 173
Autor:
Rosenbrock, Conrad W., Morgan, Wiley S., Hart, Gus L. W., Curtarolo, Stefano, Forcade, Rodney W.
Although the P\'olya enumeration theorem has been used extensively for decades, an optimized, purely numerical algorithm for calculating its coefficients is not readily available. We present such an algorithm for finding the number of unique coloring
Externí odkaz:
http://arxiv.org/abs/1412.4167
Autor:
Hart, Gus L. W., Forcade, Rodney W.
Publikováno v:
Phys. Rev. B 77 224115 (26 June 2008)
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 atomic configurations in a geometry-independent way. The key concept
Externí odkaz:
http://arxiv.org/abs/0804.3544
Publikováno v:
In Computational Materials Science June 2012 59:101-107
Publikováno v:
The American Mathematical Monthly, 1986 Feb 01. 93(2), 119-121.
Externí odkaz:
https://www.jstor.org/stable/2322706
Publikováno v:
Indiana University Mathematics Journal, 1983 Jul 01. 32(4), 517-525.
Externí odkaz:
https://www.jstor.org/stable/24893351
Publikováno v:
Journal of Physics Communications; Jun2019, Vol. 3 Issue 6, p1-13, 13p