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  5. The ONETEP linear-scaling density functional theory program
 
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The ONETEP linear-scaling density functional theory program
File(s)
5.0004445.pdf (7.75 MB)
Published version
OA Location
https://aip.scitation.org/doi/10.1063/5.0004445
Author(s)
Prentice, Joseph
Aarons, Jolyon
Womack, James C
Allen, Alice EA
Andrinopoulos, Lampros
more
Type
Journal Article
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.
Date Issued
2020-05-07
Date Acceptance
2020-04-02
Citation
The Journal of Chemical Physics, 2020, 152 (17), pp.174111-1-174111-36
URI
http://hdl.handle.net/10044/1/79217
URL
https://aip.scitation.org/doi/10.1063/5.0004445
DOI
https://www.dx.doi.org/10.1063/5.0004445
ISSN
0021-9606
Publisher
AIP Publishing
Start Page
174111-1
End Page
174111-36
Journal / Book Title
The Journal of Chemical Physics
Volume
152
Issue
17
Copyright Statement
© 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0004445.
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Engineering and Physical Sciences Research Council
Engineering & Physical Science Research Council (E
Engineering & Physical Science Research Council (EPSRC)
Identifier
https://aip.scitation.org/doi/10.1063/5.0004445
Grant Number
EP/G05567X/1
EP/J015059/1
EP/L015579/1
EP/G036888/1
EP/P02209X/1
EP/S025324/1
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2020-05-06
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