84 citations · 581 across the 25 of their papers we have counts for
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Development of simulation package for atomic processes of ultra-large-scale system based on electronic structure theory
Hitoshi Nitta, Naoki Watanabe, Takeo Hoshi +1
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-s…
Two-Stage Formation Model and Helicity of Gold Nanowires
Yusuke Iguchi, Takeo Hoshi, Takeo Fujiwara
A model for formation of helical multishell gold nanowires is proposed and is confirmed with the quantum mechanical molecular dynamics simulations. The model can explain the magic…
Draw out Carbon Nanotube from Liquid Carbon
Shuang Zhang, Takeo Hoshi, Takeo Fujiwara
Carbon nanotube (CNT) is expected for much more important and broader applications in the future, because of its amazing electrical and mechanical properties. However, today, the p…
Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon
T. Hoshi, R. Takayama, Y. Iguchi +1
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of s…
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.…
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Masaaki Geshi, Takeo Hoshi, Takeo Fujiwara
Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. S…
Electronic Structure of Transition Metals Fe, Ni and Cu in the GW Approximation
Atsushi Yamasaki, Takeo Fujiwara
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band,…
Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations
Takeo Hoshi, Takeo Fujiwara
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10 atoms. Dynamical fracture processes…
Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
Atsushi Yamasaki, Takeo Fujiwara
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p state…
Theory of composite-band Wannier states and order-N electronic-structure calculations
Takeo Hoshi, Takeo Fujiwara
From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps t…
Fermi surfaces and anomalous transport in quasicrystals
S. Roche, T. Fujiwara
Fermi surfaces of several quasicrystalline approximants are calculated by means of ab-initio methods which enable direct comparison with dHvA experiments. A criterion for anomalous…