Electronic structure methods used in industry from pharmaceuticals materials and beyond¶
Author: Ariadni Boziki
email: ariadni.boziki@uni.lu
Lecture slides¶
Hands-on session¶
Hartree-Fock calculations in PySCF¶
You can follow the hands-on session on "Hartree-Fock calculations in PySCF" either
- online, or
- downloading the PDF version.
DFT calculations in PySCF¶
You can follow the hands-on session on "DFT calculations in PySCF" either
- online, or
- downloading the PDF version.
Last update: October 20, 2025 14:37:36
Created: October 2, 2025 22:12:15
Created: October 2, 2025 22:12:15

