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Plato: a localised orbital based density functional theory code

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journal contribution
posted on 01.02.2013, 09:58 by Steven Kenny, Andrew P. Horsfield
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.

History

School

  • Science

Department

  • Mathematical Sciences

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.

Publisher

© Elsevier

Version

AM (Accepted Manuscript)

Publication date

2009

Notes

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

ISSN

0010-4655

Language

en

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