Electronic Structure and Density Functional Theory

The properties of materials are governed by their electronic structure. Ab initio methods based on density functional theory (DFT) are crucial tools for exploring the electronic structure of known materials and elucidating experimentally observed phenomena, as well as predicting new materials and novel phenomena. At CCQ, we are developing and implementing DFT methods for studying how materials of scientific and technological interest respond to external stimuli and are exploring synergies between DFT and many-body methods to capture the effects of strong correlations.

Project Leader: Cyrus Dreyer

Project Scientists: John Bonini, Alexander Hampel

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