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cond-mat.mtrl-sci2026
Physical structure as an organizing principle for universal Hamiltonian learning
Mingkang Liu, Zhanghao Zhouyin, Guanghui Wang +3
Density functional theory (DFT) gives the electronic structure of materials, but its cost limits large-supercell calculations and materials screening. Machine-learned Hamiltonians…
physics.chem-ph2026
Extracting a nitrile-centered, ether-assisted motif hierarchy for lithium-battery electrolyte design from billion-scale molecular space
Yifeng Xia, Guanghui Wang, Sining Wang +4
Designing electrolyte molecules for lithium batteries requires balancing electronic stability with appropriate Li+ solvation, yet the structural basis remains unclear across chemic…