Videos

Dominika Zgid - Post-DFT Green's function embedding - IPAM at UCLA

Presenter
March 28, 2022
Abstract
Recorded 28 March 2022. Dominika Zgid of the University of Michigan presents "Post-DFT Green's function embedding" at IPAM's Multiscale Approaches in Quantum Mechanics Workshop. Abstract: I will present a detailed discussion of the methods that we are developing in my group for post-DFT calculations in correlated solids. I will discuss the self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We applied SEET to molecular examples and solids, where our chosen subsystems are made out of a set of strongly correlated orbitals while the weakly correlated orbitals constitute an environment. Such a self-energy separation is very general and to make this procedure applicable to multiple systems a detailed and practical procedure for the evaluation of the system and environment self-energy is necessary. I will discuss here the importance of the lower level method for weak correlation and will focus on formal aspects of SEET and its connection to Green's function functionals. Finally, on a set of carefully chosen periodic solids and molecular examples, I will demonstrate that SEET, which is a controlled, systematically improvable Green's function method can be as accurate as established wave function quantum chemistry methods. Learn more online at: http://www.ipam.ucla.edu/programs/workshops/workshop-i-multiscale-approaches-in-quantum-mechanics/?tab=schedule