LDA+DMFT implemented with the pseudopotential plane-wave approach

TL;DR

This paper introduces a new implementation of dynamical-mean-field theory (DMFT) combined with pseudopotential plane-wave calculations, enabling accurate electronic property predictions for strongly correlated materials using Wannier functions.

Contribution

The paper presents a novel joint implementation of DMFT with pseudopotential plane-wave methods via Wannier functions, suitable for studying strongly correlated materials.

Findings

Successfully applied to SrVO3 and V2O3

Demonstrates compatibility with existing LMTO+DMFT results

Enables future total-energy and structural property calculations

Abstract

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the plane-wave calculations by projecting onto atomic-centered symmetry-constrained Wannier functions for the correlated orbitals. We apply this scheme to two prototype systems: a paramagnetic correlated metal, SrVO3, and a paramagnetic correlated system, V2O3, which exhibits a metal-insulator transition. Comparison with available Linear-Muffin-Tin-Orbital (LMTO) plus DMFT calculations demonstrate the suitability of the joint DMFT pseudopotential-plane-wave approach to describe the electronic properties of strongly correlated materials. This opens the way to future developments using the pseudopotential-plane-wave DMFT approach to address also total-energy properties, such as structural properties.