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The Journal of Chemical Physics

Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems

Jie Hu, Meng Luo, Feng Jiang, Rui‐Xue Xu, YiJing Yan

Published Jun 23, 2011• 220 citations
Publisher

Abstract

Padé spectrum decomposition is an optimal sum-over-poles expansion scheme of Fermi function and Bose function [J. Hu, R. X. Xu, and Y. J. Yan, J. Chem. Phys. 133, 101106 (2010)]. In this work, we report two additional members to this family, from which the best among all sum-over-poles methods could be chosen for different cases of application. Methods are developed for determining these three Padé spectrum decomposition expansions at machine precision via simple algorithms. We exemplify the applications of present development with optimal construction of hierarchical equations-of-motion formulations for nonperturbative quantum dissipation and quantum transport dynamics. Numerical demonstrations are given for two systems. One is the transient transport current to an interacting quantum-dots system, together with the involved high-order co-tunneling dynamics. Another is the non-Markovian dynamics of a spin-boson system.

DOI
10.1063/1.3602466

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Padé spectrum decomposition is an optimal sum-over-poles expansion scheme of Fermi function and Bose function [J. Hu, R. X. Xu, and Y. J. Yan, J. Chem. Phys. 133, 101106 (2010)]. In this work, we report two additional members to this family, from which the best among all sum-over-poles methods could be chosen for different cases of application. Methods are developed for determining these three Padé spectrum decomposition expansions at machine precision via simple algorithms. We exemplify the applications of present development with optimal construction of hierarchical equations-of-motion formulations for nonperturbative quantum dissipation and quantum transport dynamics. Numerical demonstrations are given for two systems. One is the transient transport current to an interacting quantum-dots system, together with the involved high-order co-tunneling dynamics. Another is the non-Markovian dynamics of a spin-boson system.
The Fano spectrum decomposition (FSD) scheme is proposed as an efficient and accurate sum-over-poles expansion of Fermi and Bose functions at cryogenic temperatures. The new method practically overcomes the discontinuity of Fermi and Bose functions near zero temperature, which causes slow convergence in conventional schemes such as the state-of-the-art Padé spectrum decomposition (PSD). The FSD scheme fragments Fermi or Bose function into a high-temperature reference and a low-temperature correction. While the former is efficiently decomposed via the standard PSD, the latter can be accurately described by several modified Fano functions. The resulting FSD scheme is found to converge overwhelmingly faster than the standard PSD method. Remarkably, the low-temperature correction supports further a recursive and scalable extension to access the near-zero temperature regime. Thus, the proposed FSD scheme, which obeys rather simple recursive relations, has a great value in efficient numerical evaluations of Fermi or Bose function-involved integrals for various low-temperature condensed physics formulations and problems. For numerical demonstrations, we exemplify FSD for the efficient unraveling of fermionic reservoir correlation functions and the exact hierarchical equations of motion simulations of spin-boson dynamics, both at extremely low temperatures.
The hierarchical equations of motion (HEOM) method has become one of the most popular methods for the studies of the open quantum system. However, its applicability to systems at ultra-low temperatures is largely restrained by the enormous computational cost, which is caused by the numerous exponential functions required to accurately characterize the non-Markovian memory of the reservoir environment. To overcome this problem, a Fano spectrum decomposition (FSD) scheme has been proposed recently [Cui et al., J. Chem. Phys. 151, 024110 (2019)], which expands the reservoir correlation functions using polynomial-exponential functions and hence greatly reduces the size of the memory basis set. In this work, we explicitly establish the FSD-based HEOM formalisms for both bosonic and fermionic environments. The accuracy and efficiency of the FSD-based HEOM are exemplified by the calculated low-temperature dissipative dynamics of a spin-boson model and the dynamic and static properties of a single-orbital Anderson impurity model in the Kondo regime. The encouraging numerical results highlight the practicality and usefulness of the FSD-based HEOM method for general open systems at ultra-low temperatures.
In this review we give a comprehensive account of a hierarchical equations of motion (HEOM) approach to the characterization of stationary and dynamic properties of open quantum systems. This approach is rooted at the Feynman-Vernon influence functional path integral formalism, but much more implementable numerically and operationally for the study of various complex molecular dynamics and quantum transport in strongly correlated electronic systems. By construction, HEOM resolves nonperturbatively the combined effects of many-particle interaction, system-bath coupling,and non-Markovian memory. Finally the practicality of HEOM to address physical and chemical problems is exemplified with a model simulation of coherent two-dimensional spectroscopy signals of a biological light-harvesting system and a time-dependent quantum transport system involving dynamic Kondo transition.級聯方程已成為研究量子開放系統的穩態性質和動力學過程的重要方法。本文旨在系統綜述量子耗散和量子輸運的級聯方程組方法的建立、發展以及在理論、算法和應用方面的一些最新進展。級聯方程形式理論的建立以影響泛函路徑積分為基礎,并具有數值上的高效性和應用上的靈活性,可用于研究分子體系的復雜動力學過程以及強關聯電子體系中的量子輸運。其級聯耦合結構以非微擾的方式揭示了多體相互作用、體系-環境耦合、非馬爾可夫記憶等的綜合效應。作為應用示例,我們采用級聯方程模擬了生物光富集體系的二維相干動力學光譜以及含時電子輸運過程中的動態近藤效應。
The hierarchical equations of motion (HEOM) formalism developed recently is becoming an important method for investigating the properties and dynamical processes of quantum open systems. A comprehensive account on its establishment and recent development was given, covering theoretical formulations, numerical algorithm and practical applications. By construction HEOM resolves in a nonperturbative manner the combined effects of many-body interaction, system-environment coupling and non-Markovian memory. While it is mathematically equivalent to an exact path integral formalism, HEOM is also very convenient in computation and versatile in various systems of study. Moreover, it is shown recently that HEOM is actually a correlated system-environment dynamics theory. The practicality of HEOM to address physical and chemical problems was exemplified with examples relevant to quantum dissipation and quantum transport.
A quantum dissipation theory is formulated in terms of hierarchically coupled equations of motion for an arbitrary fermionic system coupled with grand canonical fermionic bath ensembles.1 The theoretical construction starts with the second-quantization influence functional in path integral formalism, in which the fermionic creation and annihilation operators are represented by Grassmann variables. Temporal derivatives on influence functionals are then performed in a hierarchical manner, on the basis of calculus-on-path-integral algorithm. Both the multiple-frequency-dispersion and the non-Markovian reservoir parametrization schemes are considered for the desired hierarchy construction. The resulting formalism is in principle exact, applicable to interacting systems, with arbitrary time-dependent external fields. It renders an exact tool to evaluate various transient and stationary quantum transport properties of many-electron systems. At the second-tier truncation level the present theory recovers the real-time diagrammatic formalism developed by Schön and coworkers.2 For a single-particle system, the hierarchical formalism terminates at the second tier exactly, and the Landuer-Büttiker's transport current expression is readily recovered. Numerical studies will be presented to highlight the richness of transient current through both interacting and noninteracting model systems.
An efficient low-frequency logarithmic discretization (LFLD) scheme for the decomposition of fermionic reservoir spectrum is proposed for the investigation of quantum impurity systems. The scheme combines the Padé spectrum decomposition (PSD) and a logarithmic discretization of the residual part in which the parameters are determined based on an extension of the recently developed minimum-dissipaton ansatz [J. J. Ding et al., J. Chem. Phys. 145, 204110 (2016)]. A hierarchical equations of motion (HEOM) approach is then employed to validate the proposed scheme by examining the static and dynamic system properties in both the Kondo and noninteracting regimes. The LFLD scheme requires a much smaller number of exponential functions than the conventional PSD scheme to reproduce the reservoir correlation function and thus facilitates the efficient implementation of the HEOM approach in extremely low temperature regimes.