In this workshop, we plan to go over the basics for electronic structure theories, including a short introduction for python, and the Hartree-Fock Theory. Through the guidance, participants will be able to write a program for doing Hartree-Fock calculation for H2, the simplest molecule.
1. Introduction to the theoretical background of Hartree-Fock method
* Schrödinger equation
* Hamiltonian-operator
* Born-Oppenheimer approximation
* Slater determinant
* The Roothaan-Hall equations
* HF equations in local basis set representation
* overlaps, core, Coulomb, Exchange matrix
* SCF procedure.
2. Learn the basics of Python and the coding skills
* why do we need coding skills?
* module concept (numpy)
* exercise of solving linear algebra problems
3. Build a Hartree-Fock program with Python
