Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 248, Issue 6, Pages 1309-1318Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201046147
Keywords
density functional theory; electronic structure; filter diagonalisation; large-scale calculations
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Funding
- Alexander von Humboldt Foundation
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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
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