Electronic structure and quantum simulation of materials I

Basic course given by Stefano de Gironcoli

Term: 1

Start: 05-10-2021 End: 25-11-2021 Room: 131

Credits: 4

Schedule: Tue 14:00 - 16:00, Thu 14:00 - 16:00

Program

The basic course will present fundamental concepts in the first-principles simulation of real materials at the nanoscale. Density Functional Theory will be introduced in its conceptual foundations and practical details of numerical atomistic simulations will be discussed. Strengths and shortcomings will be demonstrated in a number of case studies. Critical issues and open challenges will be introduced.

Evaluation will be based on course participation and performance in the two given assignments (one simpler and one more demanding).

If/when lectures are given in on-line or in hybrid format the following permanent zoom link will be used https://sissa-it.zoom.us/j/5044742140

 

 

5/10

Where all begins: adiabatic approximation. (slides,video)

7/10

Electrons moving in an effective potential.(slides, video)

14/10

Variational principle for the electronic problem. The Hartree-Fock self-consistent equations.(slides, video)

19/10

Hund's rules. Koopmans' theorems. Building up the periodic table. (slides, video)

21/10

 Homogeneous electron gas. Band magnetisml.(slides, video)

26/10

Wigner Crystal (slides)  Simple 1D Examples (Examples_1, slides)  (video)

28/10

Density-Functional Theory. HK theorem, the KS equations. Jacob's ladder of xc functionals. (slides) (video)

4/11

The standard model of DFT: LDA, GGA. Successes and problematic cases (slides) (video) (slides2)

6/11

Band gap ''problem'' in DFT. The GW approximation.(slides)

9/11

Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT), k-point sampling, pseudopotentials and the like. (slides) Examples (Examples_2)(video)

11/11

Don't panic .... introduction to QE (slides,JPCM_2009,JPCM-2017(video)

16/11

An almost free lunch: Hellmann-Feynman and Stress theorems. Structural optimization. Molecular Dynamics. Parrinello-Raman and Wentzcovitch dynamics. (slides) (video)

18/11

Car-Parrinello method. (slides) Examples (PW/examples/example02-example03-VCSexample; CPV/examples/example01-example02-example03) (video)

Ab initio thermodynamics, catalysis,... (slides)

Crystal Structure Prediction from first principles, (slides)... and second principles

23/11

--- ( Projects )