A Density-Matrix Framework for Electronic-Structure Analysis of Functional-Group and Salt Effects in Lithium-Metal Electrolytes

תקציר מקורי באנגליתarXiv:2607.25597v1 Announce Type: new Abstract: The reactivity of lithium-metal electrolytes arises from the interplay of molecular functional groups, Li$^+$ solvation, and salt-anion participation. This interplay operates through the redistribution of electron density across donor, anion, and cation centers, which is most directly read out from the electronic structure resolved in space. Quantum-chemical calculations deliver such readouts faithfully, yet become computationally demanding across this multidimensional design space, and machine-learning electronic-structure models seldom cover chemically diverse solvation shells or electrolyte-relevant readouts. Here, we present a density-matrix-centered AI platform (EMolStudio) for electronic-structure prediction and analysis. Its workflow i