75 citations · 222 across the 42 of their papers we have counts for
10 papers · 1 filter
Orbital-Free DFT-Assisted Machine-Learned Molecular Dynamics for Electric-Field-Driven Ionic Transport
Yusuke Nishiya, Hiroya Nakata, Yosuke Harada +1
We propose an orbital-free density functional theory (OFDFT)-assisted machine-learned molecular dynamics method in which field-independent interatomic forces are evaluated using a…
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…
Skyrmions in van der Waals centrosymmetric materials with Dzyaloshinskii-Moriya interactions
Hung Ba Tran, Yu-ichiro Matsushita
Skyrmions can appear in non-centrosymmetric material because of the non-vanishing Dzyaloshinskii-Moriya interactions (DMI). In this paper, we study the magnetic properties of the r…
Dzyaloshinskii-Moriya interaction in NdFeB as the origin of spin reorientation and rotating magnetocaloric effect
Hung Ba Tran, Yu-ichiro Matsushita
The mechanism of spin reorientation in NdFeB, which is a host crystal of a well-known neodymium permanent magnet, is studied by combining first-principles calculations…
Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD)
Taichi Kosugi, Yu-ichiro Matsushita
We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within coupled-cluster singles and doubles (CCSD) method for a periodic system. They u…
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…