Solving equilibrium quantum impurity problems on the L-shaped Kadanoff-Baym contour

The path integral formalism is the building block of many powerful numerical methods for quantum impurity problems. However, existing fermionic path integral-based numerical calculations have only been performed in either the imaginary-time or the real-time axis, while the most generic scenario formulated on the L-shaped Kadanoff-Baym contour is left unexplored. In this work, we extended the recently developed Grassmann time-evolving matrix product operator (GTEMPO) method to solve quantum impurity problems directly on the Kadanoff-Baym contour. The resulting method is numerically exact, with only two sources of numerical errors, e.g., the time discretization error and the matrix product state bond truncation error. The accuracy of this method is numerically demonstrated against exact solutions in the noninteracting case and against existing calculations on the real- and imaginary-time axes for the single-orbital Anderson impurity model. We also show that the numerical errors of the method can be well suppressed as we refine the hyperparameters. Our method is a perfect benchmarking baseline for its alternatives which often employ less-controlled approximations, and can also be used as a real-time impurity solver in dynamical mean field theory.

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Publication Details

Journal
Physical review. B./Physical review. B
Published
2024-10-07
DOI
https://doi.org/10.1103/physrevb.110.165114
Citations
10
Primary Topic
Quantum and electron transport phenomena
Type
article
Field-Weighted Citation Impact
3.38

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article

Solving equilibrium quantum impurity problems on the L-shaped Kadanoff-Baym contour

Chu Guo, Ruofan Chen
10 citations
Physical review. B./Physical review. B
Quantum and electron transport phenomena
3.38
article

Solving equilibrium quantum impurity problems on the L-shaped Kadanoff-Baym contour

Chu Guo, Ruofan Chen
article en
10 citations

Abstract

The path integral formalism is the building block of many powerful numerical methods for quantum impurity problems. However, existing fermionic path integral-based numerical calculations have only been performed in either the imaginary-time or the real-time axis, while the most generic scenario formulated on the L-shaped Kadanoff-Baym contour is left unexplored. In this work, we extended the recently developed Grassmann time-evolving matrix product operator (GTEMPO) method to solve quantum impurity problems directly on the Kadanoff-Baym contour. The resulting method is numerically exact, with only two sources of numerical errors, e.g., the time discretization error and the matrix product state bond truncation error. The accuracy of this method is numerically demonstrated against exact solutions in the noninteracting case and against existing calculations on the real- and imaginary-time axes for the single-orbital Anderson impurity model. We also show that the numerical errors of the method can be well suppressed as we refine the hyperparameters. Our method is a perfect benchmarking baseline for its alternatives which often employ less-controlled approximations, and can also be used as a real-time impurity solver in dynamical mean field theory.

Physical review. B./Physical review. BVol. 110(16)
Hunan Normal University (CN), Sichuan Normal University (CN)
State Key Laboratory of High Performance Civil Engineering Materials, National Natural Science Foundation of China, Open Research Fund of State Key Laboratory of Bioelectronics
Climate action
Openalex Percentile: Top 7%
Quantum and electron transport phenomena
3.38
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