Explore dynamical extensions of DFT+U in this advanced lecture from the Quantum ESPRESSO school. Delve into Hubbard and Koopmans functionals from linear response, examining the limitations of DFT and the complexities of spectral properties. Investigate Green's functions for spectra and thermodynamics, and learn about the sum over poles (SOP) approach for dynamical potentials. Compare non-interacting and interacting systems, and discover algorithmic inversion methods for solving the Dyson equation. Gain insights into spectra and thermodynamics of materials through the dynamical Hubbard functional, enhancing your understanding of advanced quantum mechanics and materials science.
Dynamical Extension of DFT+U: U(ω) - Advanced Quantum ESPRESSO School 2023 - Lecture 3.3
Overview
Syllabus
Intro
The fundamental limitation of DFT
A much richer reality
Spectral properties are an 'open' proble
From static potentials to dynamical self-ener
Green's functions for spectra and thermody
Electronic structure landscape
The grand plan
Sum over poles (SOP) for dynamical poter
Non-interacting vs interacting system
What happens if we forget non-linearit
Algorithmic inversion method
Solving the Dyson equation exactly with
Numerical vs analytic solution
Spectra and thermodynamics of materi
Dynamical Hubbard functional
Conclusions
Taught by
Materials Cloud
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