The ONETEP linear-scaling density functional theory program.
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Authors
Prentice, Joseph CA
Aarons, Jolyon
Womack, James C
Allen, Alice EA
Andrinopoulos, Lampros
Anton, Lucian
Bell, Robert A
Bhandari, Arihant
Bramley, Gabriel A
Charlton, Robert J
Clements, Rebecca J
Cole, Daniel J
Constantinescu, Gabriel
Corsetti, Fabiano
Dubois, Simon M-M
Duff, Kevin KB
Escartín, José María
Greco, Andrea
Hill, Quintin
Lee, Louis P
Linscott, Edward
O'Regan, David D
Phipps, Maximillian JS
Ratcliff, Laura E
Serrano, Álvaro Ruiz
Tait, Edward W
Teobaldi, Gilberto
Vitale, Valerio
Yeung, Nelson
Zuehlsdorff, Tim J
Dziedzic, Jacek
Haynes, Peter D
Hine, Nicholas DM
Mostofi, Arash A
Payne, Mike C
Skylaris, Chris-Kriton
Publication Date
2020-05-07Journal Title
J Chem Phys
ISSN
0021-9606
Publisher
AIP Publishing
Volume
152
Issue
17
Pages
174111
Type
Article
This Version
VoR
Physical Medium
Print
Metadata
Show full item recordCitation
Prentice, J. C., Aarons, J., Womack, J. C., Allen, A. E., Andrinopoulos, L., Anton, L., Bell, R. A., et al. (2020). The ONETEP linear-scaling density functional theory program.. J Chem Phys, 152 (17), 174111. https://doi.org/10.1063/5.0004445
Abstract
We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the density matrix and the NGWFs are optimized with localization constraints. By taking advantage of localization, onetep is able to perform calculations including thousands of atoms with computational effort, which scales linearly with the number or atoms. The code has a large and diverse range of capabilities, explored in this paper, including different boundary conditions, various exchange-correlation functionals (with and without exact exchange), finite electronic temperature methods for metallic systems, methods for strongly correlated systems, molecular dynamics, vibrational calculations, time-dependent DFT, electronic transport, core loss spectroscopy, implicit solvation, quantum mechanical (QM)/molecular mechanical and QM-in-QM embedding, density of states calculations, distributed multipole analysis, and methods for partitioning charges and interactions between fragments. Calculations with onetep provide unique insights into large and complex systems that require an accurate atomic-level description, ranging from biomolecular to chemical, to materials, and to physical problems, as we show with a small selection of illustrative examples. onetep has always aimed to be at the cutting edge of method and software developments, and it serves as a platform for developing new methods of electronic structure simulation. We therefore conclude by describing some of the challenges and directions for its future developments and applications.
Sponsorship
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/J015059/1)
Engineering and Physical Sciences Research Council (EP/G037221/1)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
Engineering and Physical Sciences Research Council (EP/F032773/1)
Engineering and Physical Sciences Research Council (EP/G055904/1)
Identifiers
External DOI: https://doi.org/10.1063/5.0004445
This record's URL: https://www.repository.cam.ac.uk/handle/1810/336388
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