Qubit parametrization of the variational discrete action theory for the multiorbital Hubbard model

Abstract

The variational discrete action theory (VDAT) at \mathcal{N}=3 is a potent tool for accurately capturing Mott and Hund physics at zero temperature in d=\infty at a cost comparable to the Gutzwiller approximation, which is recovered by VDAT at \mathcal{N}=2. Here we develop a qubit parametrization of the gauge constrained algorithm of VDAT at \mathcal{N}=3 for the multiorbital Hubbard model with general density-density interactions. The qubit parametrization yields an explicit variational trial energy, and the variational parameters consist of the momentum density distribution, the shape of a reference fermi surface, and the pure state of a qubit system with dimension of the local Hilbert space. To illustrate the power of the qubit parametrization, we solve for the ground state properties of the multiorbital Hubbard model with Hund coupling for local orbital number N_{orb}=2-7. A Taylor series expansion of the partially optimized trial energy is used to explain how the Hund's coupling changes the order of the Mott transition. For the case of the SU(2N_{orb}) Hubbard model, an explicit approach for computing the critical U_{c} for the Mott transition is provided, yielding an analytical expression for U_{c} in the large N_{orb} limit. Additionally, we provide an analytical solution for the ground state properties of the single band Hubbard model with a special density of states. Finally, we demonstrate that the qubit parametrization can also be applied to \mathcal{N}=2, for both G-type and B-type variants, where the G-type yields an identical expression to the slave spin mean-field theory. The qubit parametrization not only improves the efficiency and transparency of VDAT at \mathcal{N}=3, but also provides the key advances for the construction of a one-body reduced density matrix functional capable of capturing Mott and Hund physics.