75 citations · 155 across the 24 of their papers we have counts for
41 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…
An efficient quantum Hadamard product algorithm for functions
Xinchi Huang, Hirofumi Nishi, Tomofumi Zushi +1
We propose an efficient quantum algorithm for preparing the Hadamard product state of two quantum states whose amplitudes are generated by functions on a uniform grid with grid num…
End-to-End Molecular Dynamics with a Langevin Thermostat on Quantum Circuits
Masari Watanabe, Hirofumi Nishi, Taichi Kosugi +3
We construct a quantum-circuit framework for finite-temperature molecular dynamics in the canonical ensemble (NVT) with a Langevin thermostat, connecting canonical state preparatio…
Koopman--von Neumann Molecular Dynamics for Green--Kubo Transport Coefficients
Masari Watanabe, Hirofumi Nishi, Taichi Kosugi +3
We formulate the Green--Kubo transport coefficients of classical molecular dynamics as a readout problem for quantum algorithms using the Koopman--von Neumann (KvN) representation.…
Overcoming the Matrix-Product-State Encoding Barrier via DMRG-Guided Probabilistic Imaginary-Time Evolution
Masari Watanabe, Hirofumi Nishi, Taichi Kosugi +2
Ground-state preparation is a fundamental task in quantum simulation, because the overlap of the prepared state with the true ground state significantly affects the overall cost of…
Quantum algorithms for density functional theory with minimal readout
Yuansheng Zhao, Hirofumi Nishi, Taichi Kosugi +5
While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unc…