, UVA-Department of Physics
I will present a new formulation of quantum molecular dynamics for strongly correlated materials. Our novel scheme enables the study of the dynamical behavior of atoms and molecules with strong electron correlations. In particular, our scheme is based on the efficient Gutzwiller method that goes beyond the conventional mean-field treatment of the intra-atomic electron repulsion and captures crucial correlation effects such as band narrowing and electron localization. We use Gutzwiller quantum molecular dynamics to investigate the Mott metal-insulator transition in the liquid phase of a single-band metal and uncover intriguing structural and transport properties of the atoms. I will also discuss future plans for large-scale dynamical simulations of strongly correlated systems.
Monday, February 12, 2018
Physics Building, Room 204
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