87 citations · 222 across the 8 of their papers we have counts for
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An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
T. Hoshi, S. Yamamoto, T. Fujiwara +2
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations.…
Linear Algebra and Charge Self-consistent Tight-binding Method for Large-scale Electronic Structure Calculations
T. Fujiwara, S. Yamamoto, T. Hoshi +7
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simulta…
Domain boundary formation in helical multishell gold nanowire
Takeo Hoshi, Takeo Fujiwara
Helical multishell gold nanowire is studied theoretically for the formation mechanism of helical domain boundary. Nanowires with the wire length of more than 10 nm are relaxed by q…
Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation
Takeo Hoshi, Takeo Fujiwara
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, part…
Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
R. Takayama, T. Hoshi, T. Sogabe +2
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an itera…
Hybridization Mechanism for Cohesion of Cd-based Quasicrystals
Yasushi Ishii, Takeo Fujiwara
Cohesion mechanism of cubic approximant crystals of newly discovered binary quasicrystals, CdM (M=Yb and Ca), are studied theoretically. It is found that stabilization due to a…