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

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.

arXiv comment13 pages, 10 figures

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• On the effective reconstruction of expectation values from ab initio quantum embedding
• Efficient Compression Of The Environment Of An Open Quantum System
• On the pure state $v$-representability of density matrix embedding theory