Density Functional Theory in Materials Science: A Mathematical Perspective

Electronic structure calculations are commonly used to understand and predict the electronic, magnetic and optic properties of materials. They are also at the basis of ab initio molecular dynamics, the most reliable technique to investigate the atomic scale behavior of materials undergoing chemical reactions (oxidation, crack propagation, catalysis, ...).

In the first part of my talk, I will briefly review the foundations of the density functional theory for electronic structure calculations. In the second part, I will present some recent achievements in the field, as well as open problems. I will focus in particular on the simulation of large systems with linear scaling algorithms, and on the mathematical modelling of defects in crystalline materials.

Eric Cances, CERMICS – ENPC, France

 

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