Computational Materials Physics

quick start
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practical info
about you
setting the stage
11 Topics
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)
density functional theory 
24 Topics
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)
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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)
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webinar (w3)
crystallography
8 Topics
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)
geometry optimization
18 Topics
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)
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webinar (w6)
electronic structure
9 Topics
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
7 Topics
chemical bonding in textbooks
cohesive energy problem
chemical bonding from DFT
an old puzzle
let’s play (w8)
exit (w8)
webinar (w8)
elasticity
9 Topics
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)
supercells and surfaces
3 Topics
concept and uses
surface properties
exit (w10-part 1)
precision and accuracy
6 Topics
P&A lecture
P&A tasks
let’s play (w10)
for project only (w10)
exit (w10-part 2)
webinar (w10)
magnetism
4 Topics
spin magnetism
orbital magnetism
long-range magnetic order
exit (magnetism)
phonons and temperature
4 Topics
the basics of phonons
the Phonopy code : a guided example
phonons by QE + visualizer
soft modes and phase transitions
band gaps
2 Topics
which gap?
gap predictions
let’s play!
17 Topics
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
project
8 Topics
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
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long-range magnetic order

Computational Materials Physics magnetism long-range magnetic order

It is not sufficient to state that a crystal is ‘magnetic’. The type of magnetic order has to be specified too. We’ll examine a few of the typical situations. After this video, you will be able to tell the difference between ferromagnetism, ferrimagnetism, antiferromagnetism, spin spirals and non-collinear magnetism. And — given a sufficient amount of computing time — you’ll be able to figure out which of a given set of types of magnetic order is the energetically most favourable one for a given crystal.

Depending on your taste, mood or time, you can pick one (or more) of the following tasks. If you have problems or questions during these tasks, please post them in the forum (and/or help others by answering).

If your chose this task, then use your favourite DFT code to calculate the magnetic moment per atom of
antiferromagnetic bcc-Cr.

QuantumEspresso is capable to deal with non-collinear magnetism. Inspect the reference guide or tutorials, and figure out how to run such a calculation.

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