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Electronic structure methods used in industry from pharmaceuticals materials and beyond

Author: Ariadni Boziki
email: ariadni.boziki@uni.lu

Lecture slides

Lecture slides: Hartree-Fock

Lecture slides: DFT

Hands-on session

Hartree-Fock calculations in PySCF

You can follow the hands-on session on "Hartree-Fock calculations in PySCF" either

DFT calculations in PySCF

You can follow the hands-on session on "DFT calculations in PySCF" either


Last update: October 20, 2025 14:37:36
Created: October 2, 2025 22:12:15