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Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling
School of Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.
2011 (English)In: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 248, no 6, p. 1309-1318Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 248, no 6, p. 1309-1318
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-14030DOI: 10.1002/pssb.201046147ISI: 000291059500002Scopus ID: 2-s2.0-78651336583Local ID: d59d73e5-9753-4688-9fa5-0eec40ce1ee9OAI: oai:DiVA.org:ltu-14030DiVA, id: diva2:986984
Note
Validerad; 2011; 20110420 (rayson)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Rayson, Mark

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