A density-matrix derivation of the Hartree--Fock equations in a nonorthogonal atomic-orbital basis
Fuente:
arXiv
Saved in:
| Main Author: | |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866917480512880640 |
|---|---|
| author | Kjærgaard, Thomas |
| author_facet | Kjærgaard, Thomas |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_03761 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A density-matrix derivation of the Hartree--Fock equations in a nonorthogonal atomic-orbital basis Kjærgaard, Thomas Quantum Physics 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. |
| title | A density-matrix derivation of the Hartree--Fock equations in a nonorthogonal atomic-orbital basis |
| topic | Quantum Physics |
| url | https://arxiv.org/abs/2605.03761 |