Pseudo-fragment approach for extended systems derived from linear-scaling DFT
Abstract
We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which arc optimized either for the accurate description of pristine, bulk-like Wannier functions, or for the in situ treatment of deformations induced by defective constituents such as boundaries or impurities. Our method enables one to identify the regions of an extended system which require dedicated optimization of the Kohn-Sham degrees of freedom, and provides the user with a reliable estimation of the errors-if any-induced by the locality of the approach. Such a method facilitates on the one hand an effective reduction of the computational degrees of freedom needed to simulate systems at the nanoscale, while in turn providing a description that can be straightforwardly put in relation to effective models, like tight binding Hamiltonians. In conclusion, we present our methodology with SiC nanotube-like cages as a test bed. Nonetheless, the wavelet-based method employed in this paper makes possible calculation of systems with different dimensionalities, including slabs and fully periodic systems.
- Authors:
-
[1];
[2]
- Imperial College London, London (United Kingdom); Argonne National Lab. (ANL), Argonne, IL (United States)
- Univ. Grenoble Alpes, Grenoble (France)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- Engineering and Physical Sciences Research Council (EPSRC); Argonne National Laboratory, Argonne Leadership Computing Facility; USDOE
- OSTI Identifier:
- 1542150
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. Condensed Matter
- Additional Journal Information:
- Journal Volume: 31; Journal Issue: 28; Journal ID: ISSN 0953-8984
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; fragment approach; linear scaling density functional theory; nanotubes
Citation Formats
Ratcliff, Laura E., and Genovese, Luigi. Pseudo-fragment approach for extended systems derived from linear-scaling DFT. United States: N. p., 2019.
Web. doi:10.1088/1361-648X/ab1664.
Ratcliff, Laura E., & Genovese, Luigi. Pseudo-fragment approach for extended systems derived from linear-scaling DFT. United States. https://doi.org/10.1088/1361-648X/ab1664
Ratcliff, Laura E., and Genovese, Luigi. Tue .
"Pseudo-fragment approach for extended systems derived from linear-scaling DFT". United States. https://doi.org/10.1088/1361-648X/ab1664. https://www.osti.gov/servlets/purl/1542150.
@article{osti_1542150,
title = {Pseudo-fragment approach for extended systems derived from linear-scaling DFT},
author = {Ratcliff, Laura E. and Genovese, Luigi},
abstractNote = {We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which arc optimized either for the accurate description of pristine, bulk-like Wannier functions, or for the in situ treatment of deformations induced by defective constituents such as boundaries or impurities. Our method enables one to identify the regions of an extended system which require dedicated optimization of the Kohn-Sham degrees of freedom, and provides the user with a reliable estimation of the errors-if any-induced by the locality of the approach. Such a method facilitates on the one hand an effective reduction of the computational degrees of freedom needed to simulate systems at the nanoscale, while in turn providing a description that can be straightforwardly put in relation to effective models, like tight binding Hamiltonians. In conclusion, we present our methodology with SiC nanotube-like cages as a test bed. Nonetheless, the wavelet-based method employed in this paper makes possible calculation of systems with different dimensionalities, including slabs and fully periodic systems.},
doi = {10.1088/1361-648X/ab1664},
journal = {Journal of Physics. Condensed Matter},
number = 28,
volume = 31,
place = {United States},
year = {Tue Apr 30 00:00:00 EDT 2019},
month = {Tue Apr 30 00:00:00 EDT 2019}
}
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