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let’s play!

Computational Materials Physics let’s play!

One of the goals of this course is that you will be able at the end to perform independently some basic and not-so-basic DFT calculations. Even if this might not be something you plan to do routinely in later life, such hands-on experience will be very valuable for you to interpret information you read in papers that report on DFT calculations.

Lesson Content

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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

a frozen phonon calculation

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