| Date | Class | Assignment | Due date, 6am | |
|---|---|---|---|---|
| Tue | 14.04 | Introduction
Advanced DFT for solids 1: fractional occupations, ensemble approach, exact functional properties, self-interaction correction, DFT+U and hybrids (slides) (video)(SL) |
Homework 1 | |
| Thu | 16.04 | Advanced DFT for solids 2: Reminders about planewaves and Brillouin zone sampling. Pseudopotentials, PAW and other basis sets. Introduction to the lab 1 "Advanced Materials Properties". Forces and brief introduction to Density Functional Perturbation Theory. (slides) (video)(XG) | Lab 1 | |
| Fri | 17.04 | Homework 1. Presentations from students. (video) | Homework 2 | Homework 1 |
| Tue | 21.04 | Advanced DFT for solids 3: Iterative techniques. DFT treatment of spin and spin-orbit coupling. Magnetic properties of solids. Beyond DFT for solids 1: Quantum Monte Carlo. (slides) (Lab_vizualisation) (video)(XG) | ||
| Thu | 23.04 | Beyond DFT for solids 2: GW and Bethe-Salpeter equation, charged and neutral excitations. Optical properties (absorption, refraction). (slides) (video) (XG) | ||
| Fri | 24.04 | Phonons and phonon band structure. Transport properties: electron-phonon couplings (mobility, electrical conductivity, thermoelectricity, superconductivity). (slides) (video) (XG) | ||
| Tue | 28.04 | Post-HF methods for molecules and solids: configuration interaction,
coupled cluster theory, FCIQMC, CAS,
multireference methods.
(slides)
(video)
(SL)
Second quantization. (slides) (video) (AZ) |
Lab 1 brief report | |
| Thu | 30.04 | Effective Hamiltonians: ALPS, OpenFermion,other condensed matter theory codes and methods.
Lattice models of electron-electron interaction:2c2e, 3c4e, 4c4e models, onsite models,
1D extended Hubbard model,spontaneous symmetry breaking including
lattice relaxation.
Vibronic couplings in molecular systems: Vibrationally resolved and Raman spectra for molecules, hopping transport of Frenkel excitions and polarons, Holstein Hamiltonian. (video) (AZ) |
Homework 2 | |
| Thu | 07.05 |
Atomistic thermodynamics. Surface phase diagrams. Polar surfaces and surface charge.
(slides)
(video)
(SL)
Introduction to compuational package FHI-aims (slides) (video) (SL) |
Lab 2 | |
| Fri | 08.05 | Defect formation and concentration at realistic conditions (temperature, pressure, and doping). Optical properties of defects. Charged defects and polarons. (slides) (video) (SL) | ||
| Tue | 12.05 | Molecular dynamics and statistical mechanics: Ensembles and thermostats, Monte Carlo sampling, kinetic Monte Carlo, metadynamics, replica exchange, thermodynamic integration. (slides) (video) (SL) | Lab 2 (MD) | |
| Tue | 12.05 | Seminar on Machine Learning in Quantum Chemical Space by Prof. Alexander Tkatchenko from University of Luxembourg. (video) | ||
| Thu | 14.05 | Progress reports (SL/AZ) | Lab 1 final report | |
| Fri | 15.05 | Photoexcited dynamics: Non-adiabatic excited state molecular dynamics, mixed quantum-classical algorithms, codes, modeling of spectroscopic observables, energy and charge transfer. (slides) (video) (ST) | Homework 3 | |
| Tue | 19.05 | Machine-learned interatomic potentials. (slides) (video) (AS) | ||
| Thu | 21.05 | Exploring materials space: compressed sensing, tree regression, subgroup discovery. Overview of computational databases. (slides) (video) (SL) | Lab 3 | |
| Fri | 22.05 | Mathematical foundations of computational chemistry. (slides) (video) (AS) | Homework 3 | |
| Mon | 25.05 | Seminar on optical properties of van der Waals heterostructures from ab initio many-body theory by Prof. Caterina Cocchi from Carl von Ossietzky University of Oldenburg, Germany. (video) | ||
| Tue | 26.05 | Modeling of energy storage materials. (slides) (video) (DA) | Lab 3b | |
| Thu | 28.05 | Advisory on final projects | ||
| Fri | 29.05 | Advisory on final projects | ||
| Tue | 02.06 | Advisory on final projects | ||
| Thu | 04.06 | Presentation of final projects (30 min/student) | ||
| Fri | 05.06 | No class (final project reports are due) | Final project | |
Blocks: Advanced Materials Modeling, Assessment period (final project)