the creation of materials from thought

the ab initio way  

solids as quantum systems

so what’s the problem?

advantages

theory versus computation

hardware

software

let’s play (w1)

exit (w1)

webinar (w1)

a DFT teaser

functions and functionals

the Schrödinger equation

the Born-Oppenheimer approximation

(post-)Hartree-Fock method(s)

the external potential

the electron density

let’s play (w2)

for project only (w2)

exit (w2)

webinar (w2)

first Hohenberg-Kohn theorem

second Hohenberg-Kohn theorem

Kohn-Sham equations

XC-functional

correlation

Hartree-Fock versus DFT

numerical solution methods

for later use

(optional) basis sets in more depth

(optional) back to the teaser

let’s play (w3)

exit (w3)

webinar (w3)

CIF files and how to find them

what’s in a cif ?

more useful tools

(optional) more on crystallography

let’s play (w4)

for project only (w4)

exit (w4)

webinar (w4)

hands-on task

step 1: volume optimization

bulk modulus and pressure

step 2: cell shape

upload your answer (geom 1)

exit (w5)

webinar (w5)

introduction to forces

classical forces

quantum forces

symmetry and forces

step 3: position optimization

full optimization

phase diagrams

upload your answer (geom 2)

let’s play (w5-6)

exit (w6)

webinar (w6)

reciprocal space

plane waves and the reciprocal lattice

quantum numbers

plotting wave functions and densities

quantum numbers for a crystal

let’s play (w7)

only for project (w7)

exit (w7)

webinar (w7)

chemical bonding in textbooks

cohesive energy problem

chemical bonding from DFT

an old puzzle

let’s play (w8)

exit (w8)

webinar (w8)

elastic constants: definition

computing elastic constants

applications of elastic constants

a hard example ;-)

a database of elastic constants

let’s play (w9)

only for project (w9)

exit (w9)

webinar (w9)

concept and uses

surface properties

exit (w10-part 1)

P&A lecture

P&A tasks

let’s play (w10)

for project only (w10)

exit (w10-part 2)

webinar (w10)

spin magnetism

orbital magnetism

long-range magnetic order

exit (magnetism)

the basics of phonons

the Phonopy code : a guided example

phonons by QE + visualizer

soft modes and phase transitions

which gap?

gap predictions

setting the stage – prepare your environment

setting the stage – HPC info (Flanders only)

setting the stage – help section

density functional theory 1 – a basic calculation

density functional theory 2 – basis set size and k-mesh

density functional theory 2 – convergence testing

crystallography – crystal viewers

crystallography – from cif to DFT input

geometry optimization – geometry: towards the ground state

geometry optimization – geometry: E(V) and EOS

electronic structure – band structure and DOS

chemical bonding – charge density difference plots

elasticity – elasticity

supercells and surfaces – creating supercells

supercells and surfaces – work function

magnetism

a frozen phonon calculation

w2 – project 2023-2024

w2 – assessment choice / sign up for project

w4 – project milestone 1

w7 – project milestone 2

w9 – online writing in latex

w11 – submit your project

w12 – gallery of project results (2023)

w12 – self-assessment and team introspection

FAQ