Computational Methods in Molecular Quantum Mechanics
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Computational Methods in Molecular Quantum Mechanics

About the Book

This work deals with computational mathematics applied to problems in modern quantum chemistry, including the diagonalization of large matrices. We use the Jupyter platform and its power over numpy/scipy in order to make the di cult accessible. 

About the Author

Joshua Cook
Joshua Cook

Joshua Cook is a mathematician. He writes code in Bash, C, and Python and has done pure and applied computational work in geo-spatial predictive modeling, quantum mechanics, semantic search, and artificial intelligence. He also has 10 years experience teaching mathematics at the secondary and post-secondary level. His research interests lie in high-performance computing, interactive computing, feature extraction, and reinforcement learning. He is always willing to discuss orthogonality or to explain why Fortran is the language of the future over a warm or cold beverage.

Table of Contents

  1. Summary
  2. Introduction
    1. Particle in a Box
    2. Discrete Representations
    3. Computational Science
    4. Exploring This Result
  3. Power Method
    1. Solving Molecular Quantum Mechanics Problems Computationally
    2. Simple Power Method
    3. IterativeTechniques
  4. Imaginary Time Propagation Method
    1. Applications of Imaginary Time Propagation Method in Material Research
  5. Appendix
    1. Structuring a Scientific ProjectGlossary
    2. Glossary
    3. C
    4. Python
    5. Unix-like
    6. Our Datascience Stack

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