2 papers
physics.chem-ph2026
Explicit Electric Potential-Embedded Machine Learning Framework: A Unified Description from Atomic to Electronic Scales
Jingwen Zhou, Yawen Yu, Xuwei Liu +1
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic f…
physics.chem-ph2025
A Direct Diabatic States Construction Method with Consistent Orbitals for Valence and Rydberg States
Jiamin Jin, Zexing Qu, Chungen Liu
This work presents a novel methodology termed Direct Diabatic States Construction (DDSC), which integrates fragment wavefunctions into an anti-symmetric wavefunction for the entire…