AI RESEARCH
Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement
arXiv CS.AI
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ArXi:2604.27256v1 Announce Type: cross We present \textsc{dm-PhiSNet}, a physically constrained \textsc{PhiSNet}-based equivariant model that predicts one-electron reduced density matrices (1-RDMs) directly from molecular geometries in an atomic-orbital (AO) basis for accelerated self-consistent field (SCF) workflows