Computation of interior eigenvalues in electronic structure calculations facilitated by density matrix purification
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 17, 176101- p.Article in journal (Refereed) Published
Density matrix purification, is in this work, used to facilitate the computation of eigenpairs around the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) in electronic structure calculations. The ability of purification to give large separation between eigenvalues close to the HOMO-LUMO gap is used to accelerate convergence of the Lanczos method. Illustrations indicate that a new eigenpair is found more often than every second Lanczos iteration when the proposed methods are used.
Place, publisher, year, edition, pages
2008. Vol. 128, no 17, 176101- p.
purification, Lanczos, spectral filter, density functional theory, eigenvalue, eigenvector
IdentifiersURN: urn:nbn:se:kth:diva-9445DOI: 10.1063/1.2913072ISI: 000256232400044ScopusID: 2-s2.0-43149088044OAI: oai:DiVA.org:kth-9445DiVA: diva2:114024
QC 201009082008-11-042008-11-042010-09-08Bibliographically approved