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online course on Computational Materials Physics

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welcome on board

for whom?
how this course is set up
study hints
time reports
due dates for tasks
dates of feedback webinars
livestream access
mailing list
(badges)
chapter forum (0)
intro session and webinar try-out

about you

your expectations
present yourself
technical check

PART A: the common trunk

setting the stage

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
are you on board? (1)
chapter forum (1)
feedback webinar 1

density functional theory

a DFT teaser
functions and functionals
the Schrödinger equation
the Born-Oppenheimer approximation
(post-)Hartree-Fock method(s)
the external potential
the electron density
are you on board? (2) (DFT 1)
chapter forum: DFT (1)
feedback webinar 2
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
are you on board? (3) (DFT 2)
chapter forum : DFT (2)
feedback webinar 3

crystallography

CIF files and how to find them
what’s in a cif ?
more useful tools
(optional) more on crystallography
are you on board? (4)
chapter forum (4)
feedback webinar 4

geometry optimization

hands-on task
step 1: volume optimization
bulk modulus and pressure
step 2: cell shape
upload your answer (geom 1)
are you on board? (5) (geom 1)
chapter forum (5) (geom 1)
feedback webinar 5 (geom 1)
introduction to forces
classical forces
quantum forces
symmetry and forces
step 3: position optimization
full optimization
phase diagrams
upload your answer (geom 2)
are you on board ? (6) (geom 2)
chapter forum (6) (geom 2)
feedback webinar 6 (geom 2)

electronic structure

reciprocal space
plane waves and the reciprocal lattice
quantum numbers
plotting wave functions and densities
quantum numbers for a crystal
are you on board? (7)
chapter forum (7)
feedback webinar 7

chemical bonding

chemical bonding in textbooks
cohesive energy problem
chemical bonding from DFT
an old puzzle
are you on board (8)
chapter forum (8)
feedback webinar 8

elasticity

elastic constants: definition
computing elastic constants
applications of elastic constants
a hard example ;-)
a database of elastic constants
are you on board (9)
chapter forum (9)
feedback webinar 9

supercells and surfaces

concept and uses
surface properties
are you on board? (10a)
chapter forum (10a)

precision and accuracy

P&A lecture
P&A tasks
are you on board? (10b)
chapter forum (10b)
feedback webinar 10

concluding words

FAQ
concluding words (from last webinar)
feedback and certificate

PART B: pick your favourite(s)

magnetism

spin magnetism
orbital magnetism
long-range magnetic order
more on magnetism
are you on board

phonons and temperature

the basics of phonons
the Phonopy code : a guided example
phonons by QE + visualizer
soft modes and phase transitions

band gaps

which gap ?
gap predictions

PART C: hands-on + project

1a. prepare your environment
1b. HPC info (Flanders only)
1c. help section
2a. a basic calculation
2b. project 2021-2022
2c. assessment choice / sign up for project
3a. basis set size and k-mesh
3b. convergence testing
4a. crystal viewers
4b. from cif to DFT input
4. project milestone 1
5+6/a. geometry: towards the ground state
5+6/b. geometry: E(V) and EOS
7. band structure and DOS
7. project milestone 2
8. charge density difference plots
9. elasticity
9. online writing in latex
10a. creating supercells
10a. work function
11. submit your project
12. gallery of project results (2021)
12. self-assessment and team introspection
magnetism
a frozen phonon calculation

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Computational Materials Physics

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