Quantum Renormalization Groups Based on Natural Orbitals

TL;DR

This paper introduces a novel renormalization group method based on natural orbitals for many-electron systems, demonstrating improved efficiency and applicability to complex quantum impurity models.

Contribution

It formulates a new RG approach using natural orbitals and proposes a shortcut to enhance its performance, extending its application to various quantum impurity problems.

Findings

Effective in a quantum cluster-impurity model with four impurities

Significantly improved RG algorithm performance

Potential applications in dynamical mean-field theory and Kondo problems

Abstract

We propose a new concept upon the renormalization group (RG) procedure for an interacting many-electron correlated system in the framework of natural orbitals, and formulate an algorithm for this RG approach. To demonstrate its effectiveness, we apply this new approach on a quantum cluster-impurity model with four impurities in comparison with the exact diagonalization method. We also find a shortcut to dramatically improving this RG algorithm. Further discussion is presented with the cluster dynamical mean-field theory and multi-impurity/orbital Kondo problems.