Rotations of occupied invariant subspaces in self-consistent field calculations
2008 (English)In: Journal of Mathematical Physics, ISSN 0022-2488, E-ISSN 1089-7658, Vol. 49, no 3, 032103- p.Article in journal (Refereed) Published
In this article, the self-consistent field (SCF) procedure as used in Hartree-Fock and Kohn-Sham calculations is viewed as a sequence of rotations of the so-called occupied invariant subspace of the potential and density matrices. Computational approximations are characterized as erroneous rotations of this subspace. Differences between subspaces are measured and controlled by the canonical angles between them. With this approach, a first step is taken toward a method where errors from computational approximations are rigorously controlled and threshold values are directly related to the accuracy of the current trial density, thus eliminating the use of ad hoc threshold values. Then, the use of computational resources can be kept down as much as possible without impairment of the SCF convergence. (C) 2008 American Institute of Physics.
Place, publisher, year, edition, pages
2008. Vol. 49, no 3, 032103- p.
Electronic-structure calculations; density-matrix search; fast multipole method; convergence acceleration; expansion methods; large systems; hartree-fock; diagonalization; optimization; purification
IdentifiersURN: urn:nbn:se:kth:diva-14313DOI: 10.1063/1.2884588ISI: 000254537500003ScopusID: 2-s2.0-41549132179OAI: oai:DiVA.org:kth-14313DiVA: diva2:332182
QC 201008032010-08-032010-08-032010-09-08Bibliographically approved