Organisers

• Ali Alavi (Cambridge)
• Rodolphe Vuilleumier (Ecole normale supérieure)

Supports

 CECAM

 Marie Curie - MolSimu

Description

The \"Electronic Structure Theory and Quantum Simulations\" tutorial was dedicated to theoretical approaches in which the precise electronic structure of the system is explicitly calculated to extract relevant physical and chemical information. A. Alavi and R. Vuilleumier concentrated their lectures on Density functional methods using plane waves basis set to expand the electronic wave functions. They have presented the basis elements of the theory as well as important practical approximations. This included the variational principle, the Kohn-Sham equations and pseudopotentials. Then they showed how to implement the different terms of the energy coming from this theory on a plane waves basis set.

Since the content of these lectures is rather complex even for qualified researchers the teachers proposed simplified exercises based on the Kronig Penney model. They allowed the students to get some practical insight on how to calculate the energy terms on a plane wave basis set, and finally they could obtain and analyze the electronic band structure coming from their own code.

Other practical sessions of this tutorial focused on the CPMD ab-initio freeware package during which the students learned how to use this code in order to perform small but realistic simulations on solids, surfaces and molecules. Finally more advanced features related to ab-initio methods like Car Parrinello molecular dynamics, charge analysis and maximally localized Wannier functions had also been discussed by the teachers.