Timothy C. Berkelbach, Associate Professor of Chemistry at Columbia University, Research Scientist at the Center for Computational Quantum Physics, Flatiron Institute, and NYU Chemistry alumnus (BS 2009, Tuckerman Group), will deliver a seminar entitled "First-principles methods for electronic and vibrational structure of solids." Hosted by Glen Hocky.
This seminar will take place in Waverly room 540, and also on zoom at:
For more information about Tim Berkelbach, click here.
Abstract: The accurate simulation of solids using systematically improvable first-principles methods is a theoretical and computational grand challenge, but one that is obviously inhibited by the large system sizes. I'll describe two efforts within our group to achieve this vision, first for electronic structure (interacting electrons) and second for vibrational structure (interacting phonons). For the electronic structure of solids, I'll describe our developments towards the realization of quantum chemical accuracy for periodic systems, touching on the underlying infrastructure and the performance of correlated methods for ground-state and excited-state properties of a range of materials. For the vibrational structure of solids, I'll describe our recently developed vibrational dynamical mean-field theory, a systematically improvable embedding theory that treats local phonon anharmonicity exactly and is applicable to classical or quantum nuclear dynamics.
This seminar is sponsored by the Simons Center for Computational Physical Chemistry at NYU.