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DFT: what can be done?

Ricardo Mendes Ribeiro (Minho University, Portugal)
Wed, 28/03/2012 - 3:00pm to 4:00pm
S13-M01-11 (Physics Conference Room)
Event Type: 


Density Functional Theory (DFT) offers a powerful tool for the study of systems in condensed matter and other fields. In this talk, an overview of the main concepts of DFT will be given, as well as the main Electronic Structure, Response Functions and Optimizations that can be calculated. To illustrate the technique, several results will be shown, mainly from graphene and boron-nitride calculations. These results include molecular adsorption, elastic constants and mechanical properties, defects, tight-binding parametrization, optical and electronic properties in graphene or related systems. Results from the current work on BNC2 2D system will also be shown.


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