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| Format: | Preprint |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2605.03761 |
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Table of Contents:
- We present a pedagogical derivation of the Hartree--Fock equations using the second-quantization atomic-orbital density-matrix formalism developed by Kjærgaard, Jørgensen, Olsen, Coriani, and Helgaker for AO-based response theory. The purpose is to introduce an alternative derivation of the Hartree--Fock equation, showing that the standard AO Hartree--Fock stationarity condition follows naturally from the exponential parametrization of the one-particle density matrix in a nonorthogonal AO basis. This route provides a compact bridge between elementary Hartree--Fock theory and the density-matrix machinery used in modern response theory and linear-scaling formulations.