Atomistic Simulation for Quantum and Molecular Optics

Online resource for a practical undergraduate course in atomistic simulation, with applications to materials for quantum and molecular optics.

Course Website

View the book at: https://nu-cem.github.io/Atomistic_Simulation

Course Description

Atomistic Simulation provides a practical introduction to atomistic simulation using the Atomic Simulation Environment (ASE). It is aimed at undergraduate students in physics, chemistry, or materials science.

The course develops core simulation skills — building structures, running calculators, computing electronic structure, performing MD and geometry optimisation — and applies them to materials of current interest in quantum and molecular optics: single-photon emitters, wide-bandgap semiconductors, and 2D materials.

Building the Book Locally

Install Jupyter Book:

pip install jupyter-book

Clone this repository and build:

git clone https://github.com/NU-CEM/Atomistic_Simulation
cd Atomistic_Simulation
jupyter-book build .

Open _build/html/index.html in your browser.

Running Notebooks

Each notebook can be run:

• On Google Colab: click the 🚀 button at the top of any page on the website
• Locally: install requirements with pip install -r requirements.txt, then jupyter notebook. Need Python 3.11 for MACE/pytorch.
• On Binder: click the Binder button at the top of any page

Acknowledgements

Core ASE content is adapted from the Open Science with ASE workshop tutorials (Adam Jackson and Lucy Whalley).

Licence

Creative Commons Attribution 4.0 International (CC-BY 4.0)

You are free to share and adapt this material, provided you give appropriate credit.