Electronic structure and quantum simulation of materials I
Basic course given by Stefano de Gironcoli
Start: 05-10-2020 End: 18-12-2020 Room: 131
Schedule: Tue 16:00 - 18:00, Thu 16:00 - 18:00
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).
FROM NOV 5TH, DUE TO WORSENING OF THE GENERAL SITUATION, LECTURES WILL BE GIVEN IN REMOTE MODE
==== FOR THOSE WILLING OR NEEDING TO FOLLOW FROM REMOTE ==========
Stefano de Gironcoli is inviting you to a scheduled Zoom meeting.
Topic: Stefano de Gironcoli's Zoom Meeting
Time: This is a recurring meeting Meet anytime
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Meeting ID: 504 474 2140
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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