Wednesday, March 29, 2023

eChem: A Notebook Exploration of Quantum Chemistry

Thomas Fransson, Mickael G. Delcey, Iulia Emilia Brumboiu, Manuel Hodecker, Xin Li, Zilvinas Rinkevicius, Andreas Dreuw, Young Min Rhee, and Patrick Norman (2023)
Highlighted by Jan Jensen

eChem is an e-book that mixes text and code to teach quantum chemistry. The code is based on VeloxChem, which is a Python-based open source quantum chemistry software package. 

While you can use VeloxChem to perform standard quantum chemical calculations, the really cool thing is that it gives you easy access to the basis setintegrals and orbitals, DFT grids and functionals, etc. This in turn allows you to write your own SCF or Kohn-Sham-SCF procedure. It's sorta like Szabo and Ostlund updated and taken to the next level. 

If you truly want to understand quantum chemistry this is the way to go! One of the co-authors, Xin Li, very kindly got it working on Google Colab, so it is very easy to start playing around with it yourself. 

This work is licensed under a Creative Commons Attribution 4.0 International License.