Computing the self-consistent field in Kohn-Sham density functional theory.
Accepted version
Peer-reviewed
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Repository DOI
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Authors
Woods, ND
Payne, MC
Hasnip, PJ
Abstract
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.
Description
Keywords
self-consistent field methods, density mixing, density functional theory, non-linear optimisation, numerical analysis
Journal Title
J Phys Condens Matter
Conference Name
Journal ISSN
0953-8984
1361-648X
1361-648X
Volume Title
31
Publisher
IOP Publishing
Publisher DOI
Rights
All rights reserved
Sponsorship
EPSRC (1819412)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)