Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 31, Issue 45, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/ab31c0
Keywords
self-consistent field methods; density mixing; density functional theory; non-linear optimisation; numerical analysis
Categories
Funding
- EPSRC Centre for Doctoral Training in Computational Methods for Materials Science [EP/L015552/1]
- EPSRC RSE Fellowship - EPSRC Grant [EP/R025770/1]
- EPSRC [EP/P034616/1]
- EPSRC [EP/R025770/1, EP/P034616/1] Funding Source: UKRI
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A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory (DFT). The aims of this work are two-fold. First, we explore the properties of Kohn-Sham DFT as it pertains to the convergence of self-consistent field iterations. Sources of inefficiencies and instabilities are identified, and methods to mitigate these difficulties are discussed. Second, we introduce a framework to assess the relative utility of algorithms in the present context, comprising a representative benchmark suite of over fifty Kohn-Sham simulation inputs, the scf-x(n) suite. This provides a new tool to develop, evaluate and compare new algorithms in a fair, well-defined and transparent manner.
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