Computational Materials Physics

quick start
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practical info
about you
setting the stage
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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
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density functional theory 
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a DFT teaser
functions and functionals
the Schrödinger equation
the Born-Oppenheimer approximation
(post-)Hartree-Fock method(s)
the external potential
the electron density
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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
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crystallography
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CIF files and how to find them
what’s in a cif ?
more useful tools
(optional) more on crystallography
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geometry optimization
18 Topics
hands-on task
step 1: volume optimization
bulk modulus and pressure
step 2: cell shape
upload your answer (geom 1)
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introduction to forces
classical forces
quantum forces
symmetry and forces
step 3: position optimization
full optimization
phase diagrams
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electronic structure
8 Topics
reciprocal space
plane waves and the reciprocal lattice
quantum numbers
plotting wave functions and densities
quantum numbers for a crystal
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chemical bonding
8 Topics
chemical bonding in textbooks
cohesive energy problem
chemical bonding from DFT
an old puzzle
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elasticity
9 Topics
elastic constants: definition
computing elastic constants
applications of elastic constants
a hard example ;-)
a database of elastic constants
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supercells and surfaces
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concept and uses
surface properties
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precision and accuracy
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P&A lecture
P&A tasks
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magnetism
4 Topics
spin magnetism
orbital magnetism
long-range magnetic order
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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!
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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
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w2 – project 2025-2026
w2 – assessment choice / sign up for project
w4 – project milestone 1
w8 – project milestone 2
w9 – online writing in latex
w12 – submit your project
w12 – gallery of project results (2025)
w12 – self-assessment and team introspection
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correlation

Computational Materials Physics density functional theory  correlation

“electron correlation” is another important concept. It is the property that rises most of the hurdles for finding the exact solution of the quantum system (molecule or solid).

Download printable slides

[Optional material: some people wonder at this stage whether there is a connection between exchange and indistinguisble particles. If you are one of them, you may enjoy reading this text from the University of Edinburgh. It is by far the most lucid explanation of this topic I have ever met.]

Why is there a need for a different definition of correlation in classical systems and in quantum systems? Why couldn’t the same definition be used for both? Explain it in your own words on this forum.

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