Lecture slides and a companion textbook chapter by Pierre-François Loos for the 20th European Summer School in Quantum Chemistry (ESQC), held on 6–19 September 2026 near Palermo, Sicily, Italy.
The latest release provides the compiled chapter, a self-contained chapter source bundle, both slide decks and checksums.
| Material | Download |
|---|---|
| Complete chapter | |
| Standalone chapter sources | ZIP |
| Hartree–Fock slides | |
| Basis sets and integrals slides |
Many Electrons, One Determinant: Hartree–Fock Theory, Basis Sets, and Molecular Integrals
The chapter has been submitted to arXiv. Its public link will be added once available.
This PhD-level introduction develops Hartree–Fock theory, finite-basis formulations, self-consistent-field algorithms, basis sets, and molecular integrals. It includes detailed derivations, historical perspectives, computational remarks, and exercises with worked solutions.
- Complete LaTeX source
- Bibliography
- Chapter build and verification instructions
- Illustration credits and provenance
The chapter uses one editable .tex file. Its bibliography, reference style and required graphics are contained in chapter/; the slide sources are not needed to compile it.
| Presentation | Slides | LaTeX source |
|---|---|---|
| Hartree–Fock Theory | Source | |
| Basis Sets & Integrals | Source |
The first presentation covers the electronic Hamiltonian, determinants, Hartree–Fock energy and equations, SCF algorithms, excited-state SCF, molecular properties, and unrestricted formulations. The second covers orbital basis families, basis-set superposition error, effective core potentials, molecular integrals, recurrence relations, screening, direct SCF, and resolution of the identity.
Original slide illustrations and editable figure sources remain in fig/.
A reasonably complete TeX Live installation with latexmk is required. Run these commands from the repository root.
For the chapter:
sh scripts/build_chapter.shThe compiled chapter and auxiliary files are generated in chapter/build/ and are not tracked in Git. To prepare a source package for a future revision, build first and then run:
python3 scripts/package_chapter.pyFor the slides:
latexmk -pdf ESQC_Loos_HF.tex
latexmk -pdf ESQC_Loos_BF.texThe slide PDFs are stored at the repository root. Remove their auxiliary files, while retaining the PDFs, with:
latexmk -c ESQC_Loos_HF.tex
latexmk -c ESQC_Loos_BF.texESQC_2026/
├── ESQC_Loos_HF.tex / .pdf # Hartree–Fock slides
├── ESQC_Loos_BF.tex / .pdf # Basis-set and integral slides
├── chapter/ # Single-source chapter, bibliography and style
│ ├── figures/ # Required illustrations and portrait sketches
│ └── records/ # Reference verification and illustration provenance
├── fig/ # Original slide assets
└── scripts/ # Build, packaging, checks and cover regeneration
Development drafts, superseded photographs and earlier review files have been removed from the working tree; they remain recoverable through Git history. Current credits, portrait-generation records and scientific cover data are retained.
These materials are shared to support research and teaching. You are welcome to reuse and adapt the original text, diagrams and lecture materials under the repository's GNU GPL v3 licence. Please credit Pierre-François Loos and cite the chapter when using the materials.
Third-party images, reproduced material and portrait adaptations remain subject to the individual licences and permissions recorded in the chapter and its provenance records. Permission-pending notices are not grants of permission. This reuse invitation does not override third-party terms.
Use GitHub's Cite this repository button or CITATION.cff for the preferred chapter citation. The arXiv identifier will be added once available.
Loos, P.-F. (2026). Many Electrons, One Determinant: Hartree–Fock Theory, Basis Sets, and Molecular Integrals. ESQC 2026. Version 1.0.0.
Corrections and suggestions are welcome through GitHub issues.
Pierre-François Loos
Laboratoire de Chimie et Physique Quantiques (UMR 5626)
Université de Toulouse, CNRS, UPS — Toulouse, France