title: An efficient first-principle approach for electronic structures calculations of nanomaterials.
abstract: 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.
authors.affiliation: Department of Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden.
authors.forename: Bin
authors.initials: B
authors.lastname: Gao
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.forename: Kai
authors.initials: K
authors.lastname: Liu
authors.forename: Ziyu
authors.initials: Z
authors.lastname: Wu
authors.forename: Wei
authors.initials: W
authors.lastname: Lu
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
mesh_terms: D001672:Biocompatible Materials / Q000737:chemistry; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry*; D012984:Software
chemical_list: D001672:Biocompatible Materials