Density-functional theory for solids 0800-M-DEFUNTSO
This course will cover the following fundamental topics.
- Recapitulation of the basic concepts of density-functional theory: Hohenberg-Kohn theorems, Kohn-Sham equations, exchange-correlation functionals, and interpretation via effective action formalism.
- Operative implementation of density-functional theory: self-consistent cycle, combination with the Bloch theorem, three major families of methods for the solution of the Kohn-Sham equations.
- Pseudopotential methods: treating the core states, orthogonalized plane waves, projector augmented waves, scalability, in-situ pseudopotentials.
- Localized orbital methods: localized atom-centered orbitals, Slater-Koster two-center approximation, Gaussian orbitals and numerical orbitals.
- Augmented methods: muffin-tin spheres, augmented plane waves, Korringa-Kohn-Rostoker method, muffin-tin orbitals, canonical bands, linearization, atomic-sphere approximation versus full-potential methods.
- Hands-on exercises with state-of-the-art codes.
- Selected applications: constrained density-functional theory, linear response formalism, phonon and magnon spectra.
- Basic concepts of multi-scale simulations: from interatomic potentials to ab-initio molecular dynamics; mapping the magnetic excitations onto an effective Heisenberg Hamiltonian; from Bloch waves to localized orbitals.
- Basic notions of strong correlation effects in solids: Fermi-liquid theory, mass renormalization and quasi-particle lifetimes.
Całkowity nakład pracy studenta
Efekty uczenia się - wiedza
Efekty uczenia się - umiejętności
Efekty uczenia się - kompetencje społeczne
Metody dydaktyczne podające
- wykład informacyjny (konwencjonalny)
Metody dydaktyczne poszukujące
Rodzaj przedmiotu
Wymagania wstępne
Koordynatorzy przedmiotu
Kryteria oceniania
Assessment methods:
- activity during the hands-on sessions: U1-U4.
To pass the class the students are required to prepare a written project (assessment of learning outcomes: U1, U3, U4) and participate in the discussion of all students’ projects during the last lecture (assessment of learning outcomes: W1-W4; U2).
Assessment criteria
Percentage of the achievement of the expected learning outcomes and respective grades:
Percentage | Grade |
Less than 50% | 2 (fail) |
[50% - 60%) | 3 (satisfactory) |
[60% - 70%) | 3+ (satisfactory plus) |
[70% - 80%) | 4 (good) |
[80% - 90%) | 4+ (good plus) |
[90% - 100%] | 5 (very good) |
Praktyki zawodowe
Not applicable
Literatura
Richard M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, 2008
Uwagi
W cyklu 2024/25L:
The class schedule will be established in consultation with the students who will sign up for the course. The lecturer will contact the students via e-mail. The first lecture will be given in the first week of March (02.03.2025 - 07.03.2025). |
Więcej informacji
Dodatkowe informacje (np. o kalendarzu rejestracji, prowadzących zajęcia, lokalizacji i terminach zajęć) mogą być dostępne w serwisie USOSweb: