Frequency-dependent and algebraic bath states for a Dynamical Mean-Field Theory with compact support

TL;DR

This paper introduces an algebraic, frequency-dependent bath construction for DMFT that simplifies the impurity solver process, reduces bath size, and maintains high accuracy across various lattice models.

Contribution

It presents a novel algebraic method for constructing frequency-dependent bath orbitals in DMFT, enabling more compact baths and easier integration with Hamiltonian-based impurity solvers.

Findings

Achieves accurate results with fewer bath orbitals.

Demonstrates effectiveness on Bethe lattice, 1D chain, and 2D square lattice.

Shows excellent agreement with standard DMFT results.

Abstract

We demonstrate an algebraic construction of frequency-dependent bath orbitals which can be used in a robust and rigorously self-consistent DMFT-like embedding method, here called $\omega-$DMFT, suitable for use with Hamiltonian-based impurity solvers. These bath orbitals are designed to exactly reproduce the hybridization of the impurity to its environment, while allowing for a systematic expansion of this bath space as impurity interactions couple frequency points. In this way, the difficult non-linear fit of bath parameters necessary for many Hamiltonian-formulation impurity solvers in DMFT is avoided, while the introduction of frequency dependence in this bath space is shown to allow for more compact bath sizes. This has significant potential use with a number of new, emerging Hamiltonian solvers which allow for the embedding of large impurity spaces within a DMFT framework. We present results of the $\omega-$DMFT approach for the Hubbard model on the Bethe lattice, a 1D chain, and the 2D square lattice, which show excellent agreement with standard DMFT results, with fewer bath orbitals and more compact support for the hybridization representation in the key impurity model of the method.