Electronic structure and quantum simulation of materials I
Basic course given by Stefano de Gironcoli
Term: 1
Start: 05102021 End: 25112021 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 firstprinciples 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 online or in hybrid format the following permanent zoom link will be used https://sissait.zoom.us/j/5044742140

5/10
7/10
14/10
Variational principle for the electronic problem. The HartreeFock selfconsistent equations.(slides, video)
19/10
Hund's rules. Koopmans' theorems. Building up the periodic table. (slides, video)
21/10
26/10
Wigner Crystal (slides) Simple 1D Examples (Examples_1, slides) (video)
28/10
DensityFunctional 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), kpoint sampling, pseudopotentials and the like. (slides) Examples (Examples_2)(video)
11/11
Don't panic .... introduction to QE (slides,JPCM_2009,JPCM2017) (video)
16/11
An almost free lunch: HellmannFeynman and Stress theorems. Structural optimization. Molecular Dynamics. ParrinelloRaman and Wentzcovitch dynamics. (slides) (video)
18/11
CarParrinello method. (slides) Examples (PW/examples/example02example03VCSexample; CPV/examples/example01example02example03) (video)
Ab initio thermodynamics, catalysis,... (slides)
Crystal Structure Prediction from first principles, (slides)... and second principles
23/11
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