2 papers
stat.AP2026
Analysis of molecular dynamics simulation data via statistical distances between covariance matrices
Yusuke Ono, Takumi Sato, Kenji Yasuoka +1
Molecular dynamics (MD) simulations are powerful tools for elucidating the macroscopic physical properties of materials from microscopic atomic behaviors. However, the massive, hig…
quant-ph2024
A Study on Quantum Car-Parrinello Molecular Dynamics with Classical Shadows for Resource Efficient Molecular Simulation
Honomi Kashihara, Yudai Suzuki, Kenji Yasuoka
Ab-initio molecular dynamics (AIMD) is a powerful tool to simulate physical movements of molecules for investigating properties of materials. While AIMD is successful in some appli…