| Date | Class | Assignment | Due date, 6am | |||
|---|---|---|---|---|---|---|
| Tue | 30.03 | Introduction
Advanced DFT for solids 1: fractional occupations, ensemble approach, exact functional properties, self-interaction correction, DFT+U and hybrids (slides) (video)(SL) | HW1 | |||
| Thu | 1.04 | Homework1 (HW1). Presentations from students. (video)(SL) | HW2 | HW1 | ||
| Fri | 2.04 | Advanced DFT for solids 2: Reminders about planewaves and Brillouin zone sampling.
Pseudopotentials, PAW and other basis sets. Introduction to the lab 1.
(slides)
(video)--> (XG)
Practical session: ABINIT introduction. (Lab_vizualisation) (video) (CT) | Lab1 Template | |||
| Tue | 6.04 | Advanced DFT for solids 3: Forces.
Iterative techniques. DFT treatment of spin and spin-orbit coupling. Magnetic properties of solids.
Beyond DFT for solids 1: Quantum Monte Carlo.
(slides_1)
(slides_2)
(video)
(video spin+magnetism)
(XG)
Practical session: Cell and atomic relaxation. (video) (CT) |
||||
| Thu | 8.04 | Second quantization in quantum chemistry (AZ)
Fundamental models of quantum chemistry (AZ) |
||||
| Fri | 9.04 | Beyond DFT for solids 2: GW and Bethe-Salpeter equation, charged and neutral excitations.
Optical properties (absorption, refraction).
(slides)
(video)
(XG)
Practical session: Insulator. (video) (CT) |
||||
| Tue | 13.04 | Phonons and phonon band structure.
Transport properties: electron-phonon couplings
(mobility, electrical conductivity, thermoelectricity, superconductivity).
(slides)
(video)
(XG)
Practical session: Lab monitoring. (CT) |
HW3 | HW2> | ||
| Thu | 15.04 | Post-HF methods for molecules and solids: configuration interaction, coupled cluster theory, FCIQMC, CAS, multireference methods. (slides) (video) (SL) | ||||
| Fri | 16.04 | Atomistic thermodynamics. Surface phase diagrams. Polar surfaces and surface charge. (slides) (video) (SL) | Lab 1 brief report | |||
| Tue | 20.04 | Defect formation and concentration at realistic conditions (temperature, pressure, and doping). Optical properties of defects. Charged defects and polarons. (slides) (video) (SL) | ||||
| Thu | 22.04 | Molecular dynamics and statistical mechanics: Ensembles and thermostats, Monte Carlo sampling, kinetic Monte Carlo, metadynamics, replica exchange, thermodynamic integration. (slides) (video) (SL) | ||||
| Fri | 23.04 | Modeling of organic semiconductors (AZ)
Introduction to compuational package FHI-aims (slides) (video) (FHI-aims Tutorial) (SL) |
Lab2
Structures |
Lab 1 final report | ||
| Tue | 27.04 | Modeling of energy storage materials. (slides) (video) (DA) | ||||
| Thu | 29.04 | Progress reports (SL/AZ) | ||||
| Fri | 30.04 | Exploring materials space: compressed sensing, tree regression, subgroup discovery. Overview of computational databases. (slides) (video) (SL) | ||||
| Tue | 11.05 | Machine-learned interatomic potentials. (slides) (video) (AS) | ||||
| Thu | 13.05 | Machine-learned interatomic potentials: Practical session. (AS) (video) | ||||
| Fri | 14.05 | Seminar | ||||
| Tue | 18.05 | Advisory on final projects | Lab 2 final report | |||
| Thu | 20.05 | Advisory on final projects | ||||
| Fri | 21.05 | Advisory on final projects | ||||
| Tue | 25.05 | Advisory on final projects | ||||
| Thu | 27.05 | Presentation of final projects (30 min/student) | Final project example | Final presentation example | ||
| Fri | 28.05 | No class (final project reports are due) Zoom link | Final project | |||
Blocks: Advanced Materials Modeling, Assessment period (final project)