1 citations · 1 across the 3 of their papers we have counts for
3 papers
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…
Orbital-free density functional theory with first-quantized quantum subroutines
Yusuke Nishiya, Hirofumi Nishi, Taichi Kosugi +1
In this study, we propose a quantum-classical hybrid scheme for performing orbital-free density functional theory (OFDFT) using probabilistic imaginary-time evolution (PITE), desig…