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Lookup NU author(s): Professor Patrick Briddon, Dr Mark Rayson
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We present a review of methodological and implementation details of the AIMPRO Kohn-Sham density functional code. It is demonstrated that full Kohn-Sham density functional theory calculations can be performed in a time only marginally greater than tight binding implementations and a route is opened to achieve full and demonstrable convergence with respect to basis size. Topics covered will include both the kernel and functionality of the current code, a discussion of recent developments as well as future research directions and perspectives. Also, a broad discussion regarding the application of these methods is made that, it is hoped, will serve as a useful guide to application specialists. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Author(s): Briddon PR, Rayson MJ
Publication type: Article
Publication status: Published
Journal: Physica Status Solidi B: Basic Soid State Research
Year: 2011
Volume: 248
Issue: 6
Pages: 1309-1318
Print publication date: 15/12/2010
ISSN (print): 0370-1972
ISSN (electronic): 1521-3951
Publisher: Wiley - V C H Verlag GmbH & Co. KGaA
URL: http://dx.doi.org/10.1002/pssb.201046147
DOI: 10.1002/pssb.201046147
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