Developing numerical exact solvers for open quantum systems is a challenging task due to the non-perturbative and non-Markovian nature when coupling to structured environments. The Feynman–Vernon influence functional approach is a powerful analytical tool to study the dynamics of open quantum systems. Numerical treatments of the influence functional including the quasi-adiabatic propagator technique and the tensor-network-based time-evolving matrix product operator method have proven to be efficient in studying open quantum systems with bosonic environments. However, the numerical implementation of the fermionic path integral suffers from the Grassmann algebra involved. In this work, we present a detailed introduction to the Grassmann time-evolving matrix product operator method for fermionic open quantum systems. In particular, we introduce the concepts of Grassmann tensor, signed matrix product operator, and Grassmann matrix product state to handle the Grassmann path integral. Using the single-orbital Anderson impurity model as an example, we review the numerical benchmarks for structured fermionic environments for real-time nonequilibrium dynamics, real-time and imaginary-time equilibration dynamics, and its application as an impurity solver. These benchmarks show that our method is a robust and promising numerical approach to study strong coupling physics and non-Markovian dynamics. It can also serve as an alternative impurity solver to study strongly correlated quantum matter with dynamical mean-field theory.
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21 October 2024
Review Article|
October 15 2024
Grassmann time-evolving matrix product operators: An efficient numerical approach for fermionic path integral simulations Available to Purchase
Special Collection:
Algorithms and Software for Open Quantum System Dynamics
Xiansong Xu
;
Xiansong Xu
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
College of Physics and Electronic Engineering, and Center for Computational Sciences, Sichuan Normal University
, Chengdu 610068, China
2
Science, Math and Technology Cluster, Singapore University of Technology and Design
, 8 Somapah Road, Singapore 487372
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Chu Guo
;
Chu Guo
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation)
3
Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University
, Changsha 410081, China
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Ruofan Chen
Ruofan Chen
a)
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
College of Physics and Electronic Engineering, and Center for Computational Sciences, Sichuan Normal University
, Chengdu 610068, China
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
Xiansong Xu
1,2
Chu Guo
3
Ruofan Chen
1,a)
1
College of Physics and Electronic Engineering, and Center for Computational Sciences, Sichuan Normal University
, Chengdu 610068, China
2
Science, Math and Technology Cluster, Singapore University of Technology and Design
, 8 Somapah Road, Singapore 487372
3
Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Department of Physics and Synergetic Innovation Center for Quantum Effects and Applications, Hunan Normal University
, Changsha 410081, China
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 161, 151001 (2024)
Article history
Received:
June 29 2024
Accepted:
September 24 2024
Citation
Xiansong Xu, Chu Guo, Ruofan Chen; Grassmann time-evolving matrix product operators: An efficient numerical approach for fermionic path integral simulations. J. Chem. Phys. 21 October 2024; 161 (15): 151001. https://doi.org/10.1063/5.0226167
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