Electronic structure and quantum simulation of materials I
Basic course given by Stefano de Gironcoli
Start: 05-10-2021 End: 25-11-2021 Room: 131
Schedule: Tue 14:00 - 16:00, Thu 14:00 - 16:00
The basic course will present fundamental concepts in the first-principles simulation of real materials at the nanoscale. Density Functional Theory will be introduced in its conceptual foundations and practical details of numerical atomistic simulations will be discussed. Strengths and shortcomings will be demonstrated in a number of case studies. Critical issues and open challenges will be introduced.
Evaluation will be based on course participation and performance in the two given assignments (one simpler and one more demanding).
If/when lectures are given in on-line or in hybrid format the following permanent zoom link will be used https://sissa-it.zoom.us/j/5044742140
Band gap ''problem'' in DFT. The GW approximation.(slides)
Ab initio thermodynamics, catalysis,... (slides)
Crystal Structure Prediction from first principles, (slides)... and second principles
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