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Data for Band structure interpolation using optimized local orbitals from linear-scaling density functional theory
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Ratcliff, Laura E., Conduit, Gareth J., Hine, Nicholas and Haynes, Peter D. (2018) Data for Band structure interpolation using optimized local orbitals from linear-scaling density functional theory. [Dataset]
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Official URL: https://doi.org/10.5281/zenodo.1206196
Abstract
Several approaches to linear-scaling density functional theory (LS-DFT) that seek to achieve accuracy equivalent to plane-wave methods do so by optimizing in situ a set of local orbitals in terms of which the density matrix can be accurately expressed. These local orbitals, which can also accurately represent the canonical Kohn-Sham orbitals, qualitatively resemble the maximally localized Wannier functions employed in band structure interpolation. As LS-DFT methods are increasingly being used in real-world applications demanding accurate band structures, it is natural to question the extent to which these optimized local orbitals can provide sufficient accuracy. In this paper, we present and compare, in principle and in practice, two methods for obtaining band structures. We apply these to a (10, 0) carbon nanotube as an example. By comparing with the results from a traditional plane-wave pseudopotential calculation, the optimized local orbitals are found to provide an excellent description of the occupied bands and some low-lying unoccupied bands, with consistent agreement across the Brillouin zone. However free-electron-like states derived from weakly bound states independent of the σ and π orbitals can only be found if additional local orbitals are included.
Item Type: | Dataset | |||||||||||||||||||||
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Subjects: | Q Science > QC Physics | |||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||||||||
Type of Data: | Experimental data | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Density functionals, Density matrices, Carbon nanotubes, Brillouin zones | |||||||||||||||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||||||||||||||
Official Date: | 28 March 2018 | |||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Media of Output (format): | .dat .cell .param | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||
Description: | Data record consists of a zip archive containing a readme file and two sub-folders containing raw data in .dat , .cell and .param format. The two sub-folders are as follows: castep/ onetep/ |
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