Rapid generation of optimal generalized Monkhorst-Pack grids
Abstract
In this report computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centers around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids. However the generation of optimal generalized Monkhorst-Pack grids is not implemented in most software packages due to the computational cost and difficulty of identifying the best grids. To address this problem, we present new algorithms that allow rapid generation of optimal generalized Monkhorst-Pack grids on the fly. We demonstrate that the grids generated by these algorithms are on average significantly more efficient than those generated using existing algorithms across a range of grid densities. For grids that correspond to a real-space supercell with at least 50 Å between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 s on amore »
- Authors:
-
- Johns Hopkins Univ., Baltimore, MD (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF); USDOE
- OSTI Identifier:
- 1844376
- Alternate Identifier(s):
- OSTI ID: 1778362
- Grant/Contract Number:
- AC02-05CH11231; DMR-1352373
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 187; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Brillouin zone; k-points; density functional theory; crystalline materials; symmetry-preserving superlattice
Citation Formats
Wang, Yunzhe, Wisesa, Pandu, Balasubramanian, Adarsh, Dwaraknath, Shyam, and Mueller, Tim. Rapid generation of optimal generalized Monkhorst-Pack grids. United States: N. p., 2020.
Web. doi:10.1016/j.commatsci.2020.110100.
Wang, Yunzhe, Wisesa, Pandu, Balasubramanian, Adarsh, Dwaraknath, Shyam, & Mueller, Tim. Rapid generation of optimal generalized Monkhorst-Pack grids. United States. https://doi.org/10.1016/j.commatsci.2020.110100
Wang, Yunzhe, Wisesa, Pandu, Balasubramanian, Adarsh, Dwaraknath, Shyam, and Mueller, Tim. Fri .
"Rapid generation of optimal generalized Monkhorst-Pack grids". United States. https://doi.org/10.1016/j.commatsci.2020.110100. https://www.osti.gov/servlets/purl/1844376.
@article{osti_1844376,
title = {Rapid generation of optimal generalized Monkhorst-Pack grids},
author = {Wang, Yunzhe and Wisesa, Pandu and Balasubramanian, Adarsh and Dwaraknath, Shyam and Mueller, Tim},
abstractNote = {In this report computational modeling of the properties of crystalline materials has become an increasingly important aspect of materials research, consuming hundreds of millions of CPU-hours at scientific computing centers around the world each year, if not more. A routine operation in such calculations is the evaluation of integrals over the Brillouin zone. We have previously demonstrated that performing such integrals using generalized Monkhorst-Pack k-point grids can roughly double the speed of these calculations relative to the widely-used traditional Monkhorst-Pack grids. However the generation of optimal generalized Monkhorst-Pack grids is not implemented in most software packages due to the computational cost and difficulty of identifying the best grids. To address this problem, we present new algorithms that allow rapid generation of optimal generalized Monkhorst-Pack grids on the fly. We demonstrate that the grids generated by these algorithms are on average significantly more efficient than those generated using existing algorithms across a range of grid densities. For grids that correspond to a real-space supercell with at least 50 Å between lattice points, which is sufficient to converge density functional theory calculations within 1 meV/atom for nearly all materials, our algorithm finds optimized grids in an average of 0.19 s on a single processing core. To facilitate the widespread adoption of this approach, we present new open-source tools including a library designed for integration with third-party software packages.},
doi = {10.1016/j.commatsci.2020.110100},
journal = {Computational Materials Science},
number = ,
volume = 187,
place = {United States},
year = {Fri Nov 06 00:00:00 EST 2020},
month = {Fri Nov 06 00:00:00 EST 2020}
}
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