83 citations · 287 across the 44 of their papers we have counts for
7 papers · 1 filter
Machine learning supported annealing for prediction of grand canonical crystal structures
Yannick Couzinie, Yuya Seki, Yusuke Nishiya +4
This study investigates the application of Factorization Machines with Quantum Annealing (FMQA) to address the crystal structure problem (CSP) in materials science. FMQA is a black…
Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)
Yoritaka Furukawa, Taichi Kosugi, Hirofumi Nishi +1
We demonstrate that coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energ…
Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
Taichi Kosugi, Hirofumi Nishi, Yoritaka Furukawa +1
We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic system…
Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
Hirofumi Nishi, Taichi Kosugi, Yoritaka Furukawa +1
In this study, we have calculated single-electron energy spectra via the Green's function based on the coupled-cluster singles and doubles (GFCCSD) method for isolated atoms from H…
Periodicity-free unfolding method of electronic energy spectra: Application to twisted bilayer graphene
Taichi Kosugi, Hirofumi Nishi, Yasuyuki Kato +1
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly de…
Unfolding energy spectra of multi-periodicity materials
Yu-ichiro Matsushita, Hirofumi Nishi, Jun-ichi Iwata +2
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as…
Band-unfolding approach to Moirè-induced band-gap opening and Fermi-level-velocity reduction in twisted bilayer graphene
Hirofumi Nishi, Yu-ichiro Matsushita, Atsushi Oshiyama
We report on the energy spectrum of electrons in twisted bilayer graphene (tBLG) obtained by the band-unfolding method in the tight-binding model. We find the band-gap opening at p…