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Fingerprints of electron correlation in materials: Challenges and progress of electronic structure theory
Lucia Reining
Wed, Sep. 30th 2020, 11:15-12:15
Séminaire dématérialisé

Many properties of materials are determined by electronic excitations. However, in a piece of matter an electron is never excited alone, since the Coulomb interaction between electrons is strong and long-ranged. In general an excitation involves the entire system, including classical electrostatic and purely quantum mechanical contributions. How can theory understand, and how can calculations predict, the wealth of unexpected phenomena that may take place ? In this talk we will see how first principles calculations contribute to our understanding, focusing on the main theoretical ideas, their conceptual and technical limitations, recent progress, and comparison with experiment. Among the recent ideas, in particular a new approach termed Connector Theory will be discussed, which aims at “recycling” knowledge gained for simple systems in order to simulate real materials.

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