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physics.chem-ph2026
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
Zuriel Y. Yescas-Ramos, Andrés Álvarez-García, Huziel E. Sauceda
We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecul…
cond-mat.mtrl-sci2026
Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sodium-Ion Batteries with Machine Learning
Claudia Islas-Vargas, L. Ricardo Montoya, Carlos A. Vital-José +3
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to delive…