4 papers · 1 filter
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…
Problem-Specific Basis Quantum State Readout via Proper Orthogonal Decomposition
Kota Ichiki, Xinchi Huang, Gekko Budiutama +7
Quantum computing is a promising technology for accelerating partial differential equation solvers applied to large-scale real-world problems. However, reconstructing a classical r…