45 citations · 225 across the 13 of their papers we have counts for
4 papers · 1 filter
k-dependent spectrum and optical conductivity near metal-insulator transition in multi-orbital Hubbard bands
Oki Miura, Takeo Fujiwara
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and…
Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure alculations; surface reconstruction, step and bending
Takeo Hoshi, Yusuke Iguchi, Takeo Fujiwara
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps sho…
The electronic structure around As antisite near (110) surface of GaAs
Yusuke Iguchi, Takeo Fujiwara, Akira Hida +1
The electronic structure around a single As antisite in GaAs is investigated in bulk and near the surface both in the stable and the metastable atomic configurations. The most char…
Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory
Ryu Takayama, Takeo Hoshi, Takeo Fujiwara
For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian.…