Towards Accelerated SCF Workflows with Equivariant Density-Matrix Learning and Analytic Refinement

arXiv:2604.27256v1 Announce Type: cross Abstract: 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...