Static treatment of dynamic interactions in the single-orbital Anderson impurity model

Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction strength and dramatically shortening its range. Thus the handling of screening is an essential ingredient in the first-principles modeling of correlated electron systems. Screening is an intrinsically dynamic process and the corresponding downfolding methods such as the constrained random phase approximation indeed produce a dynamic interaction. However, many low-energy methods require an instantaneous interaction as input, which makes it necessary to map the fully dynamic interaction to an effective instantaneous interaction strength. It is not clear if and when such an effective model can capture the physics of the one with dynamic interaction and how to best perform the mapping. Here, we provide a systematic benchmark relevant to correlated materials, in the form of the Anderson impurity model. Overall, we find that a static approximation can be valid and that the moment-based approach recently proposed by Scott and Booth can be a good tool to find the value of the static interaction. We also identify physical regimes, especially under doping, where an instantaneous interaction cannot capture all of the relevant physics.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-10-14
DOI
https://doi.org/10.1103/kz4l-h4x8
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.00

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article

Static treatment of dynamic interactions in the single-orbital Anderson impurity model

Malte Rösner, Erik G. C. P. van Loon, Akshat Mishra, Anton Pauli
Physical review. B./Physical review. B
Advanced Chemical Physics Studies
article

Static treatment of dynamic interactions in the single-orbital Anderson impurity model

Malte Rösner, Erik G. C. P. van Loon, Akshat Mishra, Anton Pauli
article en

Abstract

Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction strength and dramatically shortening its range. Thus the handling of screening is an essential ingredient in the first-principles modeling of correlated electron systems. Screening is an intrinsically dynamic process and the corresponding downfolding methods such as the constrained random phase approximation indeed produce a dynamic interaction. However, many low-energy methods require an instantaneous interaction as input, which makes it necessary to map the fully dynamic interaction to an effective instantaneous interaction strength. It is not clear if and when such an effective model can capture the physics of the one with dynamic interaction and how to best perform the mapping. Here, we provide a systematic benchmark relevant to correlated materials, in the form of the Anderson impurity model. Overall, we find that a static approximation can be valid and that the moment-based approach recently proposed by Scott and Booth can be a good tool to find the value of the static interaction. We also identify physical regimes, especially under doping, where an instantaneous interaction cannot capture all of the relevant physics.

Physical review. B./Physical review. BVol. 112(19)
Radboud University Nijmegen (NL), Lund University (SE), Radboud University Medical Center (NL), Radboud Institute for Molecular Life Sciences (NL)
Gyllenstiernska Krapperupsstiftelsen, Nederlandse Organisatie voor Wetenschappelijk Onderzoek, Lunds Universitet, Vetenskapsrådet
Openalex Percentile: Top 74%
Advanced Chemical Physics Studies
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Static treatment of dynamic interactions in the single-orbital Anderson impurity model — Malte Rösner, Erik G. C. P. van Loon, et al. · Physical review. B./Physical review. B (2025) | TGRS Research Map | TGRS