Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon
Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon
Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of
first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice
for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons
under linear-scaling conditions with traditional methods or experimental results have not been
forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first
time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems.
silicon, bulk, crystalline, linear-scaling, density functional theory, onetep
164712-[5pp]
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
26 October 2007
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Haynes, Peter D.
7672b51a-83dc-417e-9ffc-7eb9f8c0334c
Skylaris, Chris-Kriton and Haynes, Peter D.
(2007)
Achieving plane wave accuracy in linear-scaling density functional theory applied to periodic systems: a case study on crystalline silicon.
Journal of Chemical Physics, 127 (16), .
(doi:10.1063/1.2796168).
Abstract
Linear-scaling methods for density functional theory promise to revolutionize the scope and scale of
first-principles quantum mechanical calculations. Crystalline silicon has been the system of choice
for exploratory tests of such methods in the literature, yet attempts at quantitative comparisons
under linear-scaling conditions with traditional methods or experimental results have not been
forthcoming. A detailed study using the ONETEP code is reported here, demonstrating for the first
time that plane wave accuracy can be achieved in linear-scaling calculations on periodic systems.
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Submitted date: 17 July 2007
Published date: 26 October 2007
Keywords:
silicon, bulk, crystalline, linear-scaling, density functional theory, onetep
Organisations:
Chemistry
Identifiers
Local EPrints ID: 50759
URI: http://eprints.soton.ac.uk/id/eprint/50759
ISSN: 0021-9606
PURE UUID: 191dd041-1483-43c4-8915-83246a822601
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Date deposited: 26 Mar 2008
Last modified: 16 Mar 2024 03:51
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Author:
Peter D. Haynes
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