ONETEP: linear-scaling density-functional theory with plane-waves
File(s)JPhysConfSer26_143.pdf (279.91 KB)
Submitted version
Author(s)
Haynes, PD
Mostofi, AA
Skylaris, CK
Payne, MC
Type
Conference Paper
Abstract
This paper provides a general overview of the methodology implemented in ONETEP (Order-N Electronic Total Energy Package), a parallel density-functional theory code for large-scale first-principles quantum-mechanical calculations. The distinctive features of ONETEP are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of ONETEP.
Version
Submitted version
Editor(s)
Brown, PD
Baker, R
Hamilton, B
Date Issued
2006
Citation
J PHYS: CONF SER, 2006, 26, pp.143-148
ISSN
1742-6588
Publisher
IOP PUBLISHING LTD
Source Title
EMAG/NANO Conference on Imaging, Analysis and Fabrication on the Nanoscale
Conference
EMAG-NANO 2005: Imaging, Analysis and Fabrication on the Nanoscale
Start Page
143
End Page
148
Journal / Book Title
J PHYS: CONF SER
Volume
26
Copyright Statement
© 2006 IOP Publishing Ltd. This is an author-created, un-copyedited version of an article accepted for publication in
Journal of Physics: Conference Series. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at http://dx.doi.org/10.1088/1742-6596/26/1/034
Journal of Physics: Conference Series. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher authenticated version is available online at http://dx.doi.org/10.1088/1742-6596/26/1/034
Identifier
http://www.cmth.ph.ic.ac.uk/people/p.haynes/papers/paper18.html
Source
EMAG/NANO Conference on Imaging, Analysis and Fabrication on the Nanoscale
Source Place
Univ Leeds, Leeds, ENGLAND
Subjects
ELECTRONIC-STRUCTURE CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
SYSTEM-SIZE
TOTAL-ENERGY
LOCALIZED FUNCTIONS
MOMENTUM-SPACE
MATRIX METHOD
SOLIDS
MODEL
PSEUDOPOTENTIALS
Publication Status
Published
Start Date
2005-08-31
Finish Date
2005-09-02
Coverage Spatial
Univ Leeds, Leeds, ENGLAND