Efficiency of Generalized Regular k-point grids
| Autor: | B. C. Hess, Wiley S. Morgan, Gus L. W. Hart, Jeremy J. Jorgensen |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Condensed Matter - Materials Science
General Computer Science Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences General Physics and Astronomy Atom (order theory) 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Topology 01 natural sciences 0104 chemical sciences Brillouin zone Computational Mathematics Reciprocal lattice Integer Mechanics of Materials General Materials Science Point (geometry) Total energy 0210 nano-technology Computer Science::Distributed Parallel and Cluster Computing Mathematics |
| Zdroj: | Computational Materials Science. 153:424-430 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2018.06.031 |
| Popis: | Most DFT practitioners use regular grids (Monkhorst-Pack, MP) for integrations in the Brillioun zone. Although regular grids are the natural choice and easy to generate, more general grids whose generating vectors are not merely integer divisions of the reciprocal lattice vectors, are usually more efficient.\cite{wisesa2016efficient} We demonstrate the efficiency of \emph{generalized regular} (GR) grids compared to Monkhorst-Pack (MP) and \emph{simultaneously commensurate} (SC) grids. In the case of metals, for total energy accuracies of one meV/atom, GR grids are 60\% faster on average than MP grids and 20\% faster than SC grids. GR grids also have greater freedom in choosing the \kb-point density, enabling the practitioner to achieve a target accuracy with the minimum computational cost. |
| Databáze: | OpenAIRE |
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