Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling
説明
<jats:title>Abstract</jats:title><jats:p>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.</jats:p>
収録刊行物
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- physica status solidi (b)
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physica status solidi (b) 248 (6), 1309-1318, 2010-12-15
Wiley
