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 
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
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for project only (w2)
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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
8 Topics
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
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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
3 Topics
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
8 Topics
w2 – project 2024-2025
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 (2024)
w12 – self-assessment and team introspection
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(post-)Hartree-Fock method(s)

Computational Materials Physics density functional theory  (post-)Hartree-Fock method(s)

In the quantum chemistry community, post-Hartree-Fock methods are used a lot. How do they relate to DFT ? (You will need the concept of a Slater determinant here. If that does not say anything to you, watch this 5-minute explanation first).

Download printable slides

(optional) If you want to dig deeper, you might read Sec. 2 of this paper — it is a short and excellent overview of post-Hartree-Fock methods.

expected time: 15m
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