A Mathematical and computation review of Hartree-Fock SCF methods in Quantum Chemistry

This textbook was written to help students needing to “use quantum chemical methods in interdisciplinary applications.” It was written by Pablo Echenique and J.L. Alonso of the Universidad of Zaragoza (Spain) and published in 2007.

This introductory text is identified by the authors as being “self-contained” so that “it may be useful for non-experts.” They hope it will serve as a handy reference guide.

Table of Contents for this online Quantum Chemistry textbook

1. Introduction
2. The Born-Oppenheimer approximation
3. The variational method
4. The statement of the problem
5. The Hartree approximation
6. The Hartree-Fock approximation
7. The Roothaan-Hall equations
8. Introduction to Gaussian basis sets
9. Modern developments: An Introduction to linear-scaling methods

Appendix A: Functional derivatives
Appendix B: Langrange multipliers

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A Mathematical and computation review of Hartree-Fock SCF methods in Quantum Chemistry