Computational Materials Physics

quick start
2 Topics
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)
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)
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)
exit (w6)
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 2024-2025
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 (2024)
w12 – self-assessment and team introspection
FAQ
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CIF files and how to find them

Computational Materials Physics crystallography CIF files and how to find them

DFT codes need a crystal structure as input. How do we provide that input? And where do we find crystal structure information?

Download printable slides

Do as described at the end of the video: search the cif file of KNa2LiTi2Fe2(SiO3)8, inspect a picture of the unit cell, and download the cif file to your computer. Consider your favourite DFT code, and convert this cif file into an input file for that code (quite likely, this unit cell will be too demanding to run an actual DFT calculation, so you don’t need to do that).

You don’t need to report on this task as long as everything goes well. But if you meet a problem that you cannot solve, then please describe it in the forum hereunder. If a problem appeared that you could solve, and about which you think your solution might help others, then please report about it in the forum hereunder.

This is a list of repositories for cif files :

Home › Forums › cif files

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