Gutzwiller density functional theory for correlated electron systems

TL;DR

This paper introduces a novel density functional theory tailored for correlated electron systems, utilizing the Gutzwiller approximation to improve the modeling of electron correlations in materials.

Contribution

It develops a new DFT formalism based on the Gutzwiller approximation, enabling self-consistent solutions for correlated electron systems.

Findings

Provides a new theoretical framework for correlated electrons

Maps many-electron problems onto single-particle equations

Enables practical calculations for strongly correlated materials

Abstract

We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for all one particle operators. The solution of the many electron problem is mapped onto the self-consistent solution of a set of single particle Schroedinger equations analogous to standard DFT-LDA calculations.