Nonautonomous linear ordinary differential equations of the form $\dot{v}(t) = A(t)\, v(t)$, where $A(t)$ is non-skew-symmetric, are often used to describe nonunitary dynamics in a variety of fields that range from open quantum system dynamics to economic modeling. Because quantum computing hardware is designed to natively implement unitary transformations, existing algorithms for solving such equations on quantum hardware are based on the assumption that the nonunitary propagator is known, and use dilation techniques to embed the nonunitary dynamics within the unitary dynamics of a larger system. However, with the exception of cases where the nonunitary propagator is known in closed form, it needs to be calculated and manipulated on a classical computer at each time step. In this paper, we propose a quantum algorithm that does not require a priori knowledge of the explicit nonunitary propagator and effectively performs the dilation on the quantum hardware. Our algorithm combines a dilation scheme that uses singular value decomposition (SVD) to write the nonunitary propagator as a sum of unitaries with simulating the dynamics of the SVD factors on the quantum hardware. The population-only time-convolutionless quantum master equation describing photoinduced charge transfer in a solvated molecular triad is used as a demonstrative example of the applicability of the algorithm and its sensitivity to noise.
Nonautonomous linear ordinary differential equations of the form v˙(t)=A(t)v(t), where A(t) is non-skew-symmetric, are often used to describe nonunitary dynamics in a variety of fields that range from open quantum system dynamics to economic modeling. Because quantum computing hardware is designed to natively implement unitary transformations, existing algorithms for solving such equations on quantum hardware are based on the assumption that the nonunitary propagator is known, and use dilation techniques to embed the nonunitary dynamics within the unitary dynamics of a larger system. However, with the exception of cases where the nonunitary propagator is known in closed form, it needs to be calculated and manipulated on a classical computer at each time step. In this paper, we propose a quantum algorithm that does not require a priori knowledge of the explicit nonunitary propagator and effectively performs the dilation on the quantum hardware. Our algorithm combines a dilation scheme that uses singular value decomposition (SVD) to write the nonunitary propagator as a sum of unitaries with simulating the dynamics of the SVD factors on the quantum hardware. The population-only time-convolutionless quantum master equation describing photoinduced charge transfer in a solvated molecular triad is used as a demonstrative example of the applicability of the algorithm and its sensitivity to noise.
Modeling chemical dynamics is essential for understanding, predicting, and optimizing chemical processes. Because realistic chemical systems involve many interacting degrees of freedom, direct propagation of the many-body Schr"{o}dinger equation is intractable for all but the smallest systems. Quantum information platforms offer a fundamentally different representation: a d-dimensional state may be encoded using k=log2(d) qubits rather than storing each amplitude independently. To harness this advantage for chemistry, it is necessary to develop quantum algorithms and hardware architectures capable of simulating the open-system dynamics ubiquitous in condensed-phase and molecular environments. In the first chapter, we develop a theoretical framework for simulating a cavity-modified photoinduced charge-transfer reaction in the carotenoid–porphyrin–C60 (CPC60) molecular triad dissolved in tetrahydrofuran (THF). Nonequilibrium Fermi’s Golden Rule (NE-FGR) rate coefficients are obtained as a product of cavity-free and cavity-modified correlation functions. We further introduce an approximation based on Instantaneous Marcus Theory (IMT) that closely tracks the full NE-FGR result across all relevant time scales. Population transfer rates computed from the population-only off-diagonal quantum master equation (p-tcl-OD-QME) are shown to be consistent with the NE-FGR predictions. Our results demonstrate that nonequilibrium charge-transfer dynamics are significantly modified by coupling to an optical cavity. The second chapter addresses the integration of linear nonautonomous ordinary differential equations on digital quantum hardware. Rather than classically constructing a nonunitary propagator at each time step and embedding it into a larger unitary operation for execution on quantum hardware, we eliminate this classical–quantum partitioning. We derive and propagate differential equations for the singular value decomposition (SVD) factors of the propagator directly, enabling time evolution to be implemented within a quantum-compatible framework. This approach shifts the locus of time integration from the classical processor to the quantum device. In the third chapter, we investigate the feasibility of simulating chemical reaction dynamics on a parametrically driven bosonic superconducting Kerr-cat device. This analog platform enables direct control over parameters defining an effective double-well free-energy landscape, as well as over environmental factors such as temperature and system–bath coupling strength. We demonstrate that proton transfer dynamics in prototypical benchmark systems, including hydrogen-bonded dimers of malonaldehyde and DNA base pairs, can be accurately reproduced using experimentally accessible Kerr-cat architectures.
Realizing nonunitary transformations on unitary-gate-based quantum devices is critically important for simulating a variety of physical problems, including open quantum systems and subnormalized quantum states. We present a dilation-based algorithm to simulate nonunitary operations using probabilistic quantum computing with only one ancilla qubit. We utilize the singular-value decomposition (SVD) to decompose any general quantum operator into a product of two unitary operators and a diagonal nonunitary operator, which we show can be implemented by a diagonal unitary operator in a one-qubit dilated space. While dilation techniques increase the number of qubits in the calculation, and thus the gate complexity, our algorithm limits the operations required in the dilated space to a diagonal unitary operator, which has known circuit decompositions. We use this algorithm to prepare random subnormalized two-level states on a quantum device with high fidelity. Furthermore, we present the accurate nonunitary dynamics of two-level open quantum systems in a dephasing channel and an amplitude-damping channel computed on a quantum device. The algorithm presented will be most useful for implementing general nonunitary operations when the SVD can be readily computed, which is the case for most operators in the noisy intermediate-scale quantum computing era.
Solving linear ordinary differential equations (ODEs) is one of the most promising applications for quantum computers to demonstrate exponential advantages. The challenge of designing a quantum ODE algorithm is how to embed nonunitary dynamics into intrinsically unitary quantum circuits. In this Letter, we propose a new quantum algorithm for solving ODEs by harnessing open quantum systems. Specifically, we propose a novel technique called nondiagonal density matrix encoding, which leverages the inherent nonunitary dynamics of Lindbladians to encode general linear ODEs into the nondiagonal blocks of density matrices. This framework enables us to design quantum algorithms with both theoretical simplicity and high performance. Combined with the state-of-the-art quantum Lindbladian simulation algorithms, our algorithm can outperform all existing quantum ODE algorithms and achieve near-optimal dependence on all parameters under a plausible input model. We also give applications of our algorithm including the Gibbs state preparations and the partition function estimations.
Quantum simulation has primarily focused on unitary dynamics, while many physical and engineering systems can be modeled by linear ordinary differential equations whose generators include non-Hermitian terms. Recent studies have shown that such equations, which give rise to nonunitary dynamics, can be embedded into a larger unitary framework via dilation techniques. However, their concrete realization on quantum circuits remains underexplored. In this paper we present a concrete pipeline that connects the dilation formalism with explicit quantum circuit constructions. On the analytical side, building on the recent dilation framework, we introduce a discretization of the continuous dilation operator that is tailored for quantum implementation. This construction ensures an exactly skew-Hermitian ancillary generator, which allows the moment conditions to be satisfied without imposing artificial constraints. We prove that the resulting scheme achieves a global error bound of order O(M−3/2), up to exponentially small boundary effects. This error can be suppressed by refining the discretization, where M denotes the discretization parameter. On the algorithmic side, we demonstrate that the dilation triple (Fh,∣rh⟩,⟨lh∣) can be efficiently implemented on quantum circuits. Using linear combinations of unitaries, QFT-adder operators, and quantum singular value transformation, the framework requires resources ranging from O(logM) to O((logM)2), depending on the stage of the pipeline.
This thesis introduces an algorithm for efficiently simulating the non-unitary dynamics of open quantum systems on quantum computers. Open quantum systems interact with their surrounding environment, resulting in non-unitary dynamics. This creates a fundamental challenge for quantum simulation, since quantum hardware is inherently restricted to unitary operations. Building on the Kraus operator sum representation, this work explores dilation techniques that embed non-unitary maps into larger unitary operations, suitable for implementation on quantum processors. In addition to reproducing recent results from the literature, an enhanced algorithm that reuses the quantum state from the previous time step is presented. This reuse strategy increases efficiency, permits repeated application of the same quantum circuit, and shifts the dominant computational workload toward the quantum processor. The method is implemented and tested on models of the Fenna–Matthews–Olson light-harvesting complex and compares the obtained results against existing approaches. Importantly, the algorithm is broadly applicable to a wide class of open quantum systems. The proposed scheme provides a practical pathway for studying transport, dynamics, and spectral properties of interacting quantum systems on a quantum simulator, while keeping the demands on classical resources modest. The thesis concludes with a discussion of implementation details, numerical results, and prospects for scaling the method to larger systems.
Abstract Non-autonomous dynamical systems appear in a very wide range of interesting applications, both in classical and quantum dynamics, where in the latter case, it corresponds to having a time-dependent Hamiltonian. Designing quantum algorithms for time-dependent Hamiltonian is generally much more complicated than time-independent Hamiltonian problems, due to the challenge in handling the time-ordering; moreover, almost all existing such algorithms are developed for qubit-based quantum devices. Here we propose an alternative formalism based on Sambe-Howland’s clock that turns any non-autonomous unitary dynamical system into an autonomous unitary system, i.e. quantum system with a time-independent Hamiltonian, in one higher dimension, while keeping time continuous. This makes the simulation with time-dependent Hamiltonians not much more difficult than that of time-independent Hamiltonians, and can also be framed in terms of an analogue quantum system evolving continuously in time. We show how our new quantum protocol for time-dependent Hamiltonians can be performed in a resource-efficient way and without measurements, and can be made possible on either continuous-variable, qubit or hybrid systems. Combined with a technique called Schrödingerisation, this dilation technique can be applied to the quantum simulation of any linear ODEs and PDEs, and nonlinear ODEs and certain nonlinear PDEs, with time-dependent coefficients.