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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/11619

Title: Plato: a localised orbital based density functional theory code
Authors: Kenny, Steven D.
Horsfield, Andrew P.
Keywords: Density functional theory
Localised orbitals
Issue Date: 2009
Publisher: © Elsevier
Citation: KENNY, S.D. and HORSFIELD, A.P., 2009. Plato: a localised orbital based density functional theory code. Computer Physics Communications, 180 (12), pp. 2616 - 2621.
Abstract: The Plato package allows both orthogonal and non-orthogonal tight-binding as well as density functional theory (DFT) calculations to be performed within a single framework. The package also provides extensive tools for analysing the results of simulations as well as a number of tools for creating input files. The code is based upon the ideas first discussed in Sankey and Niklewski (1989) [1] with extensions to allow high-quality DFT calculations to be performed. DFT calculations can utilise either the local density approximation or the generalised gradient approximation. Basis sets from minimal basis through to ones containing multiple radial functions per angular momenta and polarisation functions can be used. Illustrations of how the package has been employed are given along with instructions for its utilisation.
Description: This article was published in the journal, Computer Physics Communications [© Elsevier] and the definitive version is available at: http://dx.doi.org/10.1016/j.cpc.2009.08.006
Version: Accepted for publication
DOI: 10.1016/j.cpc.2009.08.006
URI: https://dspace.lboro.ac.uk/2134/11619
Publisher Link: http://dx.doi.org/10.1016/j.cpc.2009.08.006
ISSN: 0010-4655
Appears in Collections:Published Articles (Maths)

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