An efficient first-principle approach for electronic structures calculations of nanomaterials
2008 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, no 3, 434-444 p.Article in journal (Refereed) Published
An efficient parallel implementation has been realized for a recently proposed central insertion scheme (Jiang, Liu, Lu, Luo. J Chem Phys 2006,124,214711; J Chem Phys 2006,125, 149902) that allows to calculate electronic structures of nanomaterials at various density functional theory levels. It has adopted the sparse-matrix format for Fock/Kohn-Sham and overlap matrices, as well as a combination of implicitly restarted Arnoldi methods (IRAM) and spectral transformation for computing selected eigenvalues/eigenvectors. A systematic error analysis and control for the proposed method has been provided based on a strict mathematical basis. The efficiency and applicability of the new implementation have been demonstrated by calculations of electronic structures of two different nanomaterials consisting of one hundred thousand electrons.
Place, publisher, year, edition, pages
2008. Vol. 29, no 3, 434-444 p.
nanomaterials; density functional theory; electronic structures; carbon nanotubes; diamondoids
IdentifiersURN: urn:nbn:se:kth:diva-6984DOI: 10.1002/jcc.20799ISI: 000252864500011ScopusID: 2-s2.0-38349153574OAI: oai:DiVA.org:kth-6984DiVA: diva2:11851
QC 201007262007-04-172007-04-172010-07-30Bibliographically approved