Pseudo-fragment approach for extended systems derived from linear-scaling DFT
File(s)
Accepted version
Author(s)
Ratcliff, Laura E
Genovese, Luigi
Type
Journal Article
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 are 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. 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.
Date Issued
2019-04-30
Date Acceptance
2019-04-05
Citation
Journal of Physics: Condensed Matter, 2019, 31 (28)
ISSN
0953-8984
Publisher
IOP Publishing
Journal / Book Title
Journal of Physics: Condensed Matter
Volume
31
Issue
28
Copyright Statement
© 2019 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in Journal of Physics: Condensed Matter. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at https://doi.org/10.1088/1361-648X/ab1664.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000466739000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Physics, Condensed Matter
Physics
linear scaling density functional theory
fragment approach
nanotubes
DENSITY
ACCURATE
Publication Status
Published
Article Number
285901
Date Publish Online
2019-04-05