A gauge constrained algorithm of VDAT at $\mathcal{N}=3$ for the multi-orbital Hubbard model

Abstract

The recently developed variational discrete action theory (VDAT) provides a systematic variational approach to the ground state of the quantum many-body problem, where the quality of the solution is controlled by an integer $\mathcal{N}$, and increasing $\mathcal{N}$ monotonically approaches the exact solution. VDAT can be exactly evaluated in the $d=\infty$ multi-orbital Hubbard model using the self-consistent canonical discrete action theory (SCDA), which requires a self-consistency condition for the integer time Green's functions. Previous work demonstrates that $\mathcal{N}=3$ accurately captures multi-orbital Mott/Hund physics at a cost similar to the Gutzwiller approximation. Here we employ a gauge constraint to automatically satisfy the self-consistency condition of the SCDA at $\mathcal{N}=3$, yielding an even more efficient algorithm with enhanced numerical stability. We derive closed form expressions of the gauge constrained algorithm for the multi-orbital Hubbard model with general density-density interactions, allowing VDAT at $\mathcal{N}=3$ to be straightforwardly applied to the seven orbital Hubbard model. We present results and a performance analysis using $\mathcal{N}=2$ and $\mathcal{N}=3$ for the $\textrm{SU}(2\textrm{N}_{\textrm{orb}})$ Hubbard model in $d=\infty$ with $\textrm{N}_{\textrm{orb}}=2-8$, and compare to numerically exact dynamical mean-field theory solutions where available. The developments in this work will greatly facilitate the application of VDAT at $\mathcal{N}=3$ to strongly correlated electron materials.