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Linear-scaling density functional theory using the projector augmented wave method
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Hine, Nicholas (2017) Linear-scaling density functional theory using the projector augmented wave method. Journal of Physics: Condensed Matter, 29 (2). 024001. doi:10.1088/0953-8984/29/2/024001 ISSN 0953-8984.
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Official URL: http://dx.doi.org/10.1088/0953-8984/29/2/024001
Abstract
Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods combining high-accuracy with low-order scaling with system size. Blöchl's projector augmented wave (PAW) approach enables all-electron (AE) calculations with the efficiency and systematic accuracy of plane-wave pseudopotential calculations. Meanwhile, linear-scaling (LS) approaches to density functional theory (DFT) allow for simulation of thousands of atoms in feasible computational effort. This article describes an adaptation of PAW for use in the LS-DFT framework provided by the ONETEP LS-DFT package. ONETEP uses optimisation of the density matrix through in situ-optimised local orbitals rather than the direct calculation of eigenstates as in traditional PAW approaches. The method is shown to be comparably accurate to both PAW and AE approaches and to exhibit improved convergence properties compared to norm-conserving pseudopotential methods.
Item Type: | Journal Article | ||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||||||||
Library of Congress Subject Headings (LCSH): | Nanostructured materials, Quantum theory, Density functionals, Condensed matter. | ||||||||||
Journal or Publication Title: | Journal of Physics: Condensed Matter | ||||||||||
Publisher: | Institute of Physics Publishing Ltd. | ||||||||||
ISSN: | 0953-8984 | ||||||||||
Official Date: | 2017 | ||||||||||
Dates: |
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Volume: | 29 | ||||||||||
Number: | 2 | ||||||||||
Article Number: | 024001 | ||||||||||
DOI: | 10.1088/0953-8984/29/2/024001 | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||
Description: | This article belongs to the special issue: Emerging Leaders, which features invited work from the best early-career researchers working within the scope of Journal of Physics: Condensed Matter. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Nicholas Hine was selected by the Editorial Board of Journal of Physics: Condensed Matter as an Emerging Leader. |
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Date of first compliant deposit: | 9 December 2016 | ||||||||||
Date of first compliant Open Access: | 14 November 2017 |
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