journal article·2023-07-13Open access

Gauge constrained algorithm of variational discrete action theory at N=3 for the multiorbital Hubbard model

Zhengqian Cheng, Chris A. Marianetti

Physical Review B· Volume 108· Issue 3

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 $d=\ensuremath{\infty}$ multiorbital 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 multiorbital 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 multiorbital 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 $\text{SU}(2{\text{N}}_{\text{orb}})$ Hubbard model in $d=\ensuremath{\infty}$ with ${\text{N}}_{\text{orb}}=2--8$, 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.
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Research context

OpenAlex topics: Physics of Superconductivity and Magnetism · Advanced Condensed Matter Physics · Quantum and electron transport phenomena

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Affiliations

Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York 10027, USA

Funding

National Energy Research Scientific Computing Center · U.S. Department of Energy

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