Program
4/10 Where all begins: adiabatic approximation. (slides,video)
6/10 Electrons moving in an effective potential.(slides, video)
11/10 Variational principle for the electronic problem. The Hartree-Fock self-consistent equations.(slides, video ,video 2022-10-12 )
13/10 Hund's rules. Koopmans' theorems. (slides, video, video 2022-10-13
17/10 Building up the periodic table. Homogeneous electron gas.(slides, video , video 2022-10-18 )
19/10 Band magnetism Wigner Crystal (slides) (video) video 2022-10-20
24/10 Density-Functional Theory. HK theorem, the KS equations. Jacob's ladder of xc functionals. (slides) (video) video 2022-10-26
26/10 The standard model of DFT: LDA, GGA. Successes and problematic cases (slides) (video) (slides2) video 2022-10-27
2/11
end of previous topic-> beginning of
Band gap ''problem'' in DFT. The GW approximation.(slides) video 2022-11-02
8/11
end of previous topic -> beginning of
Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT), k-point sampling, pseudopotentials and the like. (slides) (video) video 2022-11-08
10/11
continuation of
Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT), k-point sampling, pseudopotentials and the like. (slides) video 2020-11-10
22/11
continuation of
Electronic structure of solids: Bloch theorem, basis set expansions, spectral methods (FFT), k-point sampling, pseudopotentials and the like. (slides) video 2022-11-22
24/11
end of previous topic ->
Don't panic .... introduction to QE (slides,JPCM_2009,JPCM-2017) (video) video 2022-11-24
29/11
An almost free lunch: Hellmann-Feynman and Stress theorems. Structural optimization. Molecular Dynamics. Parrinello-Raman and Wentzcovitch dynamics. (slides) (video) video 2022-11-29
1/12
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
29/11
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