Theoretical understanding and computational modeling of quantum materials (bulk and surfaces) using quantum mechanical first principles methodologies (accurate numerical solution of the many-body Schrödinger equation).
Quantum Materials is a broad label in condensed matter physics which comprises materials with strong interactions among electrons, orbital, spins and crystal lattice. These correlations give rise to novel types of properties and phenomena at the frontiers of material physics that cannot be explained within a semiclassical treatment. Examples include Dirac-Mott and Lifshitz insulators, non-collinear and multipolar magnetic phases, polaron physics, topological effects and mutiferroism, to name the most representative topics addressed in the Computational Quantum Materials group (CQM).
The prediction and interpretation of novel quantum phases requires the design of new conceptual models beyond the correlated-electrons paradigm and advanced numerical approaches. The computational toolbox adopted in our research is based on beyond Density Functional Theory (DFT) schemes (DFT+U, hybrid functionals, quasiparticle GW and the Bethe-Salpeter formalism), ab initio molecular dynamics and quantum montecarlo approaches.
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Collaborations
The activity of the CQM group is conducted in synergy with the partner Quantum Materials Modelling group at the University of Vienna, is strongly linked to the experimental Quantum Materials unit (S. Sanna and F. Boscherini), and benefits from many international collaborations with experimental and theoretical groups.
Pubblications
https://www.unibo.it/sitoweb/cesare.franchini2/pubblicazioni