Electronic structure and quantum simulation of materials
Basic course given by Stefano Baroni
Term: 1
Start: 07102019 End: 16122019 Room: 131
Credits: 6
Schedule: Mon 11:00  13:00, Tue 16:00  18:00
Program
The program below refers to the course held by S. de Gironcoli in 20182019. The new program will be uploaded soon.
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).

1/10
Where all begins: adiabatic approximation. (slides)
4/10
Electrons moving in an effective potential.(slides)
8/10
Variational principle for the electronic problem. The HartreeFock selfconsistent equations.(slides)
11/10
Hund's rules. Koopmans' theorems. Building up the periodic table. (slides)
15/10
Examples (Examples_1, slides) Homogeneous electron gas. Band magnetism. Wigner Crystal.(slides)
18/10
DensityFunctional Theory. HK theorem, the KS equations. Jacob's ladder of xc functionals. (slides)
22/10
The standard model of DFT: LDA, GGA. Successes and problematic cases (slides)
24/10
.. continued (slides)
29/10
Band gap ''problem'' in DFT. The GW approximation.(slides)
5/11
Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT), kpoint sampling, pseudopotentials and the like. (slides) Examples (Examples_2)
8/11
.. continued (slides) 12/11
Don't panic .... introduction to QE (slides,JPCM_2009,JPCM2017)
First assignment (text)
15/11
An almost free lunch: HellmannFeynman and Stress theorems. Structural optimization. Molecular Dynamics. ParrinelloRaman and Wentzcovitch dynamics. (slides) CarParrinello method. (slides) Examples (PW/examples/example02example03VCSexample; CPV/examples/example01example02example03)
19/11
Ab initio thermodynamics, catalysis,... (slides)
Crystal Structure Prediction from first principles, (slides)... and second principles
22/11
One step beyond: DensityFunctional Perturbation Theory, general formulation. (slides ,RMP735152001)
26/11
Dielectric properties, effective charges. Piezoelectric constants.(slides) Examples
29/11
Phonons, temperature, quasiharmonic approximation and its relevance for 'real life'. (Beryllium , core_levels )
3/12
Wannier functions.(slides)
Berry Phases and macroscopic polarization. Electric Fields, effective charges etc revisited. (slides ,slides )
6/12
DFT: I would rather be approximately right than exactly wrong (SIC, DFT+U and other 'advanced' functionals)(slides). Examples
10/12
DFT: when everything else fails read the manual (the van der Waals interaction and the AdiabaticConnection FluctuationDissipation approach). (slides) Examples
13/12
Quantum ESPRESSO con PANNA. ( slides )
17/12
DFT: do the right thing: more ACFD stuff. ( slides )
19/12
DFT: more functionals, Strictly Correlated Electrons, LIISA ( pdf )  ( Projects )