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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 tekniska universitet, Institutionen för teknikvetenskap och matematik, Matematiska vetenskaper.
2011 (engelsk)Inngår i: Physica status solidi. B, Basic research, ISSN 0370-1972, E-ISSN 1521-3951, Vol. 248, nr 6, s. 1309-1318Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2011. Vol. 248, nr 6, s. 1309-1318
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Teknisk-vetenskapliga beräkningar
Identifikatorer
URN: urn:nbn:se:ltu:diva-14030DOI: 10.1002/pssb.201046147ISI: 000291059500002Scopus ID: 2-s2.0-78651336583Lokal ID: d59d73e5-9753-4688-9fa5-0eec40ce1ee9OAI: oai:DiVA.org:ltu-14030DiVA, id: diva2:986984
Merknad
Validerad; 2011; 20110420 (rayson)Tilgjengelig fra: 2016-09-29 Laget: 2016-09-29 Sist oppdatert: 2018-07-10bibliografisk kontrollert

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