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arXiv:2207.07112

Quantum Simulation of Open Quantum Systems Using Density-Matrix Purification

Anthony W. Schlimgen, Kade Head-Marsden, LeeAnn M. Sager-Smith, Prineha Narang, David A. Mazziotti

Published Jul 14, 2022• 4 citations
arXivHTMLPDF

Abstract

Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum computers -- limited to unitary operations -- is challenging. We present a general framework for OQSs where the system's $d \times d$ density matrix is recast as a $d^{2}$ wavefunction which can be evolved by unitary transformations. This theory has two significant advantages over conventional approaches: (i) the wavefunction requires only an $n$-qubit, compared to $2n$-qubit, bath for an $n$-qubit system and (ii) the purification includes dynamics of any pure-state universe. We demonstrate this method on a two-level system in a zero temperature amplitude damping channel and a two-site quantum Ising model. Quantum simulation and experimental-device results agree with classical calculations, showing promise in simulating non-unitary operations on NISQ quantum devices.

DOI
10.48550/arxiv.2207.07112

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Electronic structure and transport in realistically-sized systems often require an open quantum system (OQS) treatment, where the system is defined in the context of an environment. As OQS evolution is non-unitary, implementation on quantum computers -- limited to unitary operations -- is challenging. We present a general framework for OQSs where the system's d×dd \times dd×d density matrix is recast as a d2d^{2}d2 wavefunction which can be evolved by unitary transformations. This theory has two significant advantages over conventional approaches: (i) the wavefunction requires only an nnn-qubit, compared to 2n2n2n-qubit, bath for an nnn-qubit system and (ii) the purification includes dynamics of any pure-state universe. We demonstrate this method on a two-level system in a zero temperature amplitude damping channel and a two-site quantum Ising model. Quantum simulation and experimental-device results agree with classical calculations, showing promise in simulating non-unitary operations on NISQ quantum devices.
Accurate modeling of quantum systems interacting with environments requires addressing non-unitary dynamics, which significantly complicates computational approaches. In this work, we enhance an open quantum system (OQS) theory using density-matrix purification, enabling a unitary description of dynamics by entangling the system with an environment of equal dimension. We first establish the connection between density-matrix purification and conventional OQS methods. We then demonstrate the standalone applicability of purification theory by deriving system-environment interactions from fundamental design principles. Using model systems, we show that the purification approach extends beyond the complete positivity condition and effectively models both Markovian and non-Markovian dynamics. Finally, we implement density-matrix purification on a quantum simulator, illustrating its capability to map non-unitary OQS dynamics onto a unitary framework suitable for quantum computers.
Electron transport in realistic physical and chemical systems often involves the nontrivial exchange of energy with a large environment, requiring the definition and treatment of open quantum systems. Because the time evolution of an open quantum system employs a nonunitary operator, the simulation of open quantum systems presents a challenge for universal quantum computers constructed from only unitary operators or gates. Here, we present a general algorithm for implementing the action of any nonunitary operator on an arbitrary state on a quantum device. We show that any quantum operator can be exactly decomposed as a linear combination of at most four unitary operators. We demonstrate this method on a two-level system in both zero and finite temperature amplitude damping channels. The results are in agreement with classical calculations, showing promise in simulating nonunitary operations on intermediate-term and future quantum devices.
The universal quantum computation model based on quantum walk by Childs has opened the door for a new way of studying the limitations and advantages of quantum computation, as well as for its intermediate-term simulation. In recent years, the growing interest in noisy intermediate-scale quantum computers (NISQ) has lead to intense efforts being directed at understanding the computational advantages of open quantum systems. In this work, we extend the quantum walk model to open noisy systems in order to provide such a tool for the study of NISQ computers. Our method does not use explicit purification, and allows to ignore the environment degrees of freedom and get direct and much more efficient access to the entanglement properties of the system. In our representation, the quantum walk amplitudes represent elements in a density matrix rather than the wavefunction of a pure state. Despite the non-trivial manifestation of the normalization requirement in this setting, we model the application of general unitary gates and nonunitary channels, with an explicit implementation protocol for channels that are commonly used in noise models.
The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting non-unitary dynamics make quantum simulation challenging with only unitary quantum gates. In this work, we present an innovative and scalable method to simulate open quantum systems using quantum computers. We define an adjoint density matrix as a counterpart of the true density matrix, which reduces to a mixed-unitary quantum channel and thus can be effectively sampled using quantum computers. This method has several benefits, including no need for auxiliary qubits and noteworthy scalability. Moreover, some long-time properties like steady states and the thermal equilibrium can also be investigated as the adjoint density matrix and the true dissipated one converge to the same state. Finally, we present deployments of this theory in the dissipative quantum XY model for the evolution of correlation and entropy with short-time dynamics and the disordered Heisenberg model for many-body localization with long-time dynamics. This work promotes the study of real-world many-body dynamics with quantum computers, highlighting the potential to demonstrate practical quantum advantages.
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Abstract The universal quantum-walk-based quantum computation model by Childs has opened the door for a new way of studying the limitations and advantages of quantum computation, as well as for its intermediate-term simulation. In recent years, the growing interest in noisy intermediate-scale quantum (NISQ) computers has lead to intense efforts being directed at understanding the computational advantages of open quantum systems. In this work, we extend the quantum walk model to open noisy systems in order to provide such a tool for the study of NISQ computers. Our method does not use explicit purification, and allows to ignore the environment degrees of freedom and obtain a much more efficient implementation (linear rather than exponential in the runtime), which employs no ancillas, hence provides direct access to the entanglement properties of the system. In our scheme, the quantum walk amplitudes represent elements of the density matrix rather than the wavefunction of a pure state. Despite the non-trivial manifestation of the normalization requirement in this setting, we model the application of general unitary gates and nonunitary channels, with an explicit implementation protocol for channels that are commonly used in noise models.