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.