Electronic Structure: from BlackBoard to Source Code

Advanced course given by Stefano de Gironcoli

Term: 3

Start: 31-05-2021 End: 11-06-2021 Room: 131

Credits: 2

Schedule: Mon 8:30 - 11:00, Tue 8:30 - 11:00, Wed 8:30 - 11:00, Thu 8:30 - 11:00, Fri 8:30 - 11:00


Material science and condensed matter theorists extensively employ in their research ab initio atomistic simulations as implemented in a number of widely available software codes. Most often these tools are used as 'black boxes' with little or only partial knowledge of the practical implementation of the general theoretical ideas they are based on. This is a particularly severe drawback when new theoretical developments, analysis tools or computational experiments can not be pursued due to the lack of insight on the internal structure of the employed research software.

The aim of this course it to address the above mentioned issue providing the students with a detailed knowledge of the internal design of state of the art electronic structure codes, filling the gap that exists between the knowledge of the general principles underlying modern atomistic simulations and their practical implementation in actual codes. Tools and codes available in the Open Source Quantum ESPRESSO software distribution will be used as working examples.

A desciption of the content of a similar Course I gave in August 2016 at the FuDan University is given below.

31/05/2021  Introduction and main components ( SCF_vs_GM )

 Pseudopotentials types ( PseudoPotentials )


 Pseudopotentials data tables ( betas_and_qs )

04/06/2021  Parallelization ( parallelization )
07/06/2021  pwscf and diagonalization ( pwscf & diago )
08/06/2021  from wfcs to rho (  rho_of_r , Mixing )
09/06/2021  from rho to v_ks (  v_of rho , hybrids )
10/06/2021  symmetry (  Symmetry )
11/06/2021  DFPT (  DFPT )


Online resources

Filename Size Date Modified
Detailed_Syllabus.pdf 57.55 kB 2019-01-23 12:20:24