Computational materials workshop

13-17 May, 2019
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Venue: Seminar Room, Polo scientifico-tecnologico Fabio Ferrari, via Sommarive 9 - Trento

Peter Kroll, Department of Chemistry and Biochemisty, University of Texas

A “hands-on” course – learning through exercises

With basic knowledge in crystal structures and thermodynamics, we will do Density Functional Theory calculations to explore materials properties.

Examples to work on will include thermochemistry of polymorphs, structure predictions at ambient and high-pressure conditions, predicting NMR chemical shifts, “energy storage”, and ab-initio molecular dynamic simulations.

this is not a lecture –– you work as you learn as you work.

What you bring along:

- enthusiasm and engagement

- some knowledge of:

  •   crystallography (how to describe crystal structures)
  •   thermodynamics (what is energy and enthalpy; states)
  •   chemistry and physics
  •   UNIX and how to use a command line program

- a laptop

In case you own an Apple laptop, you are all set. Bring it along and know how to handle it. We will use the Terminal program and can install crystal structure visualization software.

If you come with a PC laptop, you will have a harder time … the least you should do is to install “PuTTY - a free SSH and telnet client for Windows” on your computer. If you have any crystal structure visualization program, this will be most helpful.

There will be a meeting on Friday, May 10th, at 11:00 in the Seminar room. Please bring your hardware with you. One issue will be to check functionality of soft- and hardware in advance (!) of the course.

For further questions: E-mail: pkroll [at]