Multi-band Gutzwiller wave functions for general on-site interactions

TL;DR

This paper develops advanced Gutzwiller wave functions for multi-band models with complex on-site interactions, enabling accurate analysis of correlated electron systems and phase transitions in the infinite-dimensional limit.

Contribution

It introduces a new class of Gutzwiller wave functions that are exact in both non-interacting and atomic limits for multi-band models with general interactions.

Findings

Derived an effective Hamiltonian for Landau quasi-particles.

Analyzed the Brinkman-Rice transition at half-filling.

Explored ferromagnetism near density of states peaks.

Abstract

We introduce Gutzwiller wave functions for multi-band models with general on-site Coulomb interactions. As these wave functions employ correlators for the exact atomic eigenstates they are exact both in the non-interacting and in the atomic limit. We evaluate them in infinite lattice dimensions for all interaction strengths without any restrictions on the structure of the Hamiltonian or the symmetry of the ground state. The results for the ground-state energy allow us to derive an effective one-electron Hamiltonian for Landau quasi-particles, applicable for finite temperatures and frequencies within the Fermi-liquid regime. As applications for a two-band model we study the Brinkman-Rice metal-to-insulator transition at half band-filling, and the transition to itinerant ferromagnetism for two specific fillings, at and close to a peak in the density of states of the non-interacting system. Our new results significantly differ from those for earlier Gutzwiller wave functions where only density-type interactions were included. When the correct spin symmetries for the two-electron states are taken into account, the importance of the Hund's-rule exchange interaction is even more pronounced and leads to paramagnetic metallic ground states with large local magnetic moments. Ferromagnetism requires fairly large interaction strengths, and the resulting ferromagnetic state is a strongly correlated metal.