Jupyter Notebook Tutorials: Quantum Chemistry

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These Jupyter notebooks outline the theoretical aspects of various quantum chemistry concepts and include relevant Python code.

1. Hartree Fock Theory (notebook)
   
2. Second Quantization (notebook)
   
3. Configuration Interaction with Single Excitations (notebook)
   

Jupyter Notebook Tutorials: Introduction to Quantum Mechanics

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If you are looking for some more introductory material, the following notebooks provide an overview of fundamental concepts in quantum mechanics and explore solutions to various model problems.

1. The Postulates of Quantum Mechanics (notebook)
   
2. Translational Motion (notebook)
   
3. Vibrational Motion (notebook)
   
4. Angular Momentum, Rotational Motion, and Spin (notebook)
   
5. The Hydrogen Atom (notebook)
   
6. The Variation Theorem (notebook)
   
7. Non-Degenerate Perturbation Theory (notebook)
   

C++ Quantum Chemistry Projects with Psi4

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The following tutorials were last tested against the 1.2a1.dev429 version of Psi4. If you encounter any problems, please let us know!

Creating a new Psi4 plugin
Hartree-Fock 1. Density fitting
Hartree-Fock 2. The JK object
Hartree-Fock 3. DIIS convergence acceleration
Unrestricted Kohn-Sham density functional theory
Local Spin-Density Approximations in KS-DFT
Unrestricted second-order Møller-Plesset perturbation theory


Fun Projects

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Developing a Sudoku solver
Developing a Rubik's cube solver (C++)
Developing an interactive Rubik's cube and solver (Python) (under construction)
Developing a video game: Frogger (under construction)

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