39 citations · 42 across the 8 of their papers we have counts for
Showing 2026Show all
3 papers · 1 filter
cond-mat.mtrl-sci2026
All-Electron Single-Atom Reference Correction for Absolute Transition Energies in Fixed-Reference PAW-XCH Calculations
Yinan Wang, Teruyasu Mizoguchi
The transition energy of a core-loss spectrum comprises a transferable atomic core-reference contribution and a material-dependent response that determines chemical shifts. Density…
cond-mat.mtrl-sci2026
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
cond-mat.mtrl-sci2026
Decoding Dopant-Induced Electronic Modulation in Graphene via Region-Resolved Machine Learning of XANES
Yinan Wang, Arpita Varadwaj, Teruyasu Mizoguchi +1
Revealing how heteroatom doping alters the local electronic structure of graphene is crucial for understanding and controlling its functional properties. In this study, we combine…