Lookup NU author(s): Dr Mark Rayson,
Professor Patrick Briddon
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Eigenproblems resulting from the use of localised basis functions (typically Gaussian or Slater type orbitals) in density functional electronic-structure calculations are often solved using direct linear algebra. A full implementation is presented built around an iterative method known as 'residual minimisation-direct inversion of the iterative subspace' (RM-DIIS) to be used to solve many similar eigenproblems in a self-consistency cycle. The method is more efficient than direct methods and exhibits superior scaling on parallel supercomputers. © 2007.
Author(s): Rayson MJ, Briddon PR
Publication type: Article
Publication status: Published
Journal: Computer Physics Communications
ISSN (print): 0010-4655
ISSN (electronic): 1386-9485
Publisher: Elsevier BV
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