2 papers
physics.chem-ph2026
An atom-based machine-learned dipole-moment model and application to conjugated systems
Yuansheng Zhao, Tamio Yamazaki, Ryohei Hosoya +2
We introduce a method for predicting the dipole moments of molecular systems by systematically decomposing the total dipole moment into the sum of atomic contributions using the wa…
quant-ph2026
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…