Towards an exact electronic quantum many-body treatment of Kondo correlation in magnetic impurities

TL;DR

This paper introduces a systematic ab initio method to accurately model Kondo correlations in magnetic impurities, achieving precise predictions of Kondo temperatures and providing microscopic insights into their trends.

Contribution

It presents a novel ab initio approach that converges towards an exact electronic treatment of Kondo physics, surpassing standard models in accuracy.

Findings

Kondo temperatures match experimental trends with high accuracy

Method provides microscopic understanding of Kondo temperature variations

Demonstrates convergence towards exact many-body predictions

Abstract

The Kondo effect is a prototypical quantum phenomenon arising from the interaction between localized electrons in a magnetic impurity and itinerant electrons in a metallic host. Although it has served as the testing ground for quantum many-body methods for decades, the precise description of Kondo physics with material specificity remains challenging. Here, we present a systematic ab initio approach to converge towards an exact zero-temperature electronic treatment of Kondo correlations. Across a series of 3d transition metals, we extract Kondo temperatures matching the subtle experimental trends, with an accuracy exceeding that of standard models. We further obtain microscopic insight into the origin of these trends. More broadly, we demonstrate the possibility to start from fully ab initio many-body simulations and push towards the realm of converged predictions.