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