Work

Forces for structural optimizations in correlated materials within a DFT+embedded DMFT functional approach

Year: 2016

Type: article

Abstract: We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of density functional theory and the embedded dynamical mean-field theory. We show that in combination with the numerically exact quantum Monte Carlo (MC) impurity solver, the MC noise cancels to a great extend, so that the method can be used very efficiently for structural optimization of correlated electron materials. As an application of the method, we show how strengthening of the fluctuating moment in FeSe superconductor leads to a substantial increase of the anion height, and consequently to a very large effective mass, and also strong orbital differentiation.

Source: Physical review. B./Physical review. B

DOI: 10.1103/physrevb.94.195146

Authors: Kristjan Haule, Gheorghe L. Pascut

Institution: Rutgers, The State University of New Jersey

Language: English

Topic: Physics of Superconductivity and Magnetism

Subfield: Condensed Matter Physics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, U.S. Department of Energy, Simons Foundation, Oak Ridge National Laboratory

Awards: G203625172, Theoretical Spectroscopy and Thermodynamics for Correlated Electron Materials