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Rapid iterative method for electronic-structure eigenproblems using localised basis functions

Lookup NU author(s): Dr Mark Rayson, Professor Patrick Briddon

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Abstract

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.

Publication metadata

Author(s): Rayson MJ, Briddon PR

Publication type: Article

Publication status: Published

Journal: Computer Physics Communications

Year: 2008

Volume: 178

Issue: 2

Pages: 128-134

ISSN (print): 0010-4655

ISSN (electronic): 1386-9485

Publisher: Elsevier BV

URL: http://dx.doi.org/10.1016/j.cpc.2007.08.007

DOI: 10.1016/j.cpc.2007.08.007

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