Density matrix purification with rigorous error control
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 7Article in journal (Refereed) Published
Density matrix purification, although being a powerful tool for linear scaling construction of the density matrix in electronic structure calculations, has been limited by uncontrolled error accumulation. In this article, a strategy for the removal of small matrix elements in density matrix purification is proposed with which the forward error can be rigorously controlled. The total forward error is separated into two parts, the error in eigenvalues and the error in the occupied invariant subspace. We use the concept of canonical angles to measure and control differences between exact and approximate occupied subspaces. We also analyze the conditioning of the density matrix construction problem and propose a method for calculation of interior eigenvalues to be used together with density matrix purification. (C) 2008 American Institute of Physics.
Place, publisher, year, edition, pages
2008. Vol. 128, no 7
Electronic-structure calculations; linear scaling computation; consistent-field theory; fast multipole method; chebyshev expansion methods; binding molecular-dynamics; conjugate-gradient method; hartree-fock; tight-binding; parallel computation
IdentifiersURN: urn:nbn:se:kth:diva-14325DOI: 10.1063/1.2826343ISI: 000253336800008ScopusID: 2-s2.0-39749201822OAI: oai:DiVA.org:kth-14325DiVA: diva2:332226
QC 201008032010-08-032010-08-032010-09-08Bibliographically approved