First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials

Abstract

We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations induced by electronic correlations. It combines \textit{ab initio} band structure and dynamical mean-field theory and is implemented with the linear-response formalism regarding atomic displacements. We apply this new technique to explore structural transitions of prototypical correlated systems such as elemental hydrogen, SrVO$_3$, and KCuF$_3$.