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…