DMFT and Quantum Embedding Group Meeting

Monday Jun 14, 2021, 11:00 AM → 12:00 PM America/New_York

Speaker: Kristjan Haule

Title: Structural predictions and lattice dynamics with embedded DMFT
approach

Abstract: Recent solutions of the uniform electron gas problem at metallic
densities gave us new insights into the screening in solids and show
that in metallic solids the short-range interaction point of view is
most appropriate for fast convergence towards an exact solution. This
gives us a new understanding of why DMFT theory has been so successful
in describing numerous correlated solids. In this talk, I will also
explain in greater detail one such implementation, namely the
DFT+embedded  DMFT functional with its exact double-counting
implementation. In the remainder of the talk, I will discuss the
feedback effect of incoherent spectra on structural properties of solids
and will show how the implementation of forces in this approach allows
one to successfully predict structures and lattice dynamics of
correlated solids.