https://github.com/aromanro/pythoncompphys

Some python workbooks with various topics from Computational Physics
https://github.com/aromanro/pythoncompphys

carr-parrinello computational-chemistry computational-physics computational-science density-functional-theory hartree-fock hartree-fock-methods jupyter-notebook matplotlib numpy physics python python3 quantum quantum-mechanics scipy

Last synced: 17 days ago
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Some python workbooks with various topics from Computational Physics

• Host: GitHub
• URL: https://github.com/aromanro/pythoncompphys
• Owner: aromanro
• License: gpl-3.0
• Created: 2020-03-20T20:49:53.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2023-03-07T21:34:24.000Z (over 1 year ago)
• Last Synced: 2024-10-10T22:14:35.812Z (about 1 month ago)
• Topics: carr-parrinello, computational-chemistry, computational-physics, computational-science, density-functional-theory, hartree-fock, hartree-fock-methods, jupyter-notebook, matplotlib, numpy, physics, python, python3, quantum, quantum-mechanics, scipy
• Language: Jupyter Notebook
• Homepage:
• Size: 62.4 MB
• Stars: 58
• Watchers: 4
• Forks: 11
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Python Compphys

Various simple Computational Physics topics handled in Python

[![Codacy Badge](https://api.codacy.com/project/badge/Grade/81bc7171d25a47398bb344d0925bade3)](https://app.codacy.com/gh/aromanro/PythonCompphys?utm_source=github.com&utm_medium=referral&utm_content=aromanro/PythonCompphys&utm_campaign=Badge_Grade_Settings)

[![CodeFactor](https://www.codefactor.io/repository/github/aromanro/pythoncompphys/badge)](https://www.codefactor.io/repository/github/aromanro/pythoncompphys)

Some tutorials on various topics, using python instead of C++, with more comments and on easier things that those from the C++ projects, with very little focus on performance. 

For example they might contain programs/problems from the Jos Thijjsen's Computational Physics book or something similar.

 

Some of them will be described on https://compphys.go.ro, some of them only here (with comments in notebooks, too)

### Hartree-Fock

The [Hartree-Fock notebook](hartree-fock.ipynb) is for paragraphs and problems from Chapter 3 in [Computational Physics, by Jos Thijssen](https://www.cambridge.org/core/books/computational-physics/BEE73B0139D4A9993193B57CDC62096E#fndtn-information). See the notebook for details.

View it here if it's too big to show on GitHub: [Hartree-Fock notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/hartree-fock.ipynb).

### Car-Parrinello

The [Car-Parrinello notebook](Car-Parrinello.ipynb) is for the Chapter 9 in [Computational Physics, by Jos Thijssen](https://www.cambridge.org/core/books/computational-physics/BEE73B0139D4A9993193B57CDC62096E#fndtn-information). See the notebook for details.

View it here if it's too big to show on GitHub: [Car-Parrinello notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/Car-Parrinello.ipynb).

I also added some info on the blog: https://compphys.go.ro/car-parrinello-quantum-molecular-dynamics/

### Density Functional Theory

The [DFT notebook](dft.ipynb)

Covers the assignments of Thomas Arias lectures.

You should not start it in Binder, as computations can take a long time.

View it here if it's too big to show on GitHub: [DFT notebook](https://nbviewer.org/github/aromanro/PythonCompphys/blob/master/dft.ipynb).

### Python scripts

I added py files exported (with slight changes) from the notebooks. They are here for convenience, they might not even be in sync with the notebooks.

Run in Binder: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/aromanro/PythonCompphys/master)