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Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

Lookup NU author(s): Professor Patrick Briddon, Dr Mark RaysonORCiD

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Abstract

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

Publication metadata

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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