This work introduces a formulation of quantum state engineering termed expectation-value targeting: the task of preparing a pure state whose expectation values with respect to a prescribed set of observables attain specified targets. This formulation subsumes standard ground-state preparation problems in quantum chemistry and many-body physics, while extending beyond variational energy minimization to multi-constraint state synthesis. The problem amounts to solving a system of nonlinear constraints on an exponentially large state space, for which no general efficient classical approaches are known. Variational quantum algorithms tackle this problem by restricting the search to a low-dimensional parameter space, and relying on classical optimization techniques for solutions. However, these approaches can become extremely ineffective for the present problem, where competing constraints can induce rugged landscapes and vanishing gradients (barren plateaus). Adaptive variational methods, in which the ansatz is constructed iteratively from a pool of candidate operators rather than fixed in advance, have been developed primarily for ground-state preparation. However, we show that the present problem also admits a similar construction. We introduce QUEST (Quantum Unitary Engineering of States to Target), a framework purpose-built for expectation-value targeting, in which the engineered state is constructed as a depth-adaptive sequence of Pauli rotations, with each rotation chosen to descend a sum-of-squared-residuals cost. QUEST provides a constructive route to expectation-value targeting, building the engineered state one Pauli rotation at a time, and establishes adaptive synthesis as a primitive for state preparation under multiple, potentially inconsistent target constraints.
This work introduces a formulation of quantum state engineering termed expectation-value targeting: the task of preparing a pure state whose expectation values with respect to a prescribed set of observables attain specified targets. This formulation subsumes standard ground-state preparation problems in quantum chemistry and many-body physics, while extending beyond variational energy minimization to multi-constraint state synthesis. The problem amounts to solving a system of nonlinear constraints on an exponentially large state space, for which no general efficient classical approaches are known. Variational quantum algorithms tackle this problem by restricting the search to a low-dimensional parameter space, and relying on classical optimization techniques for solutions. However, these approaches can become extremely ineffective for the present problem, where competing constraints can induce rugged landscapes and vanishing gradients (barren plateaus). Adaptive variational methods, in which the ansatz is constructed iteratively from a pool of candidate operators rather than fixed in advance, have been developed primarily for ground-state preparation. However, we show that the present problem also admits a similar construction. We introduce QUEST (Quantum Unitary Engineering of States to Target), a framework purpose-built for expectation-value targeting, in which the engineered state is constructed as a depth-adaptive sequence of Pauli rotations, with each rotation chosen to descend a sum-of-squared-residuals cost. QUEST provides a constructive route to expectation-value targeting, building the engineered state one Pauli rotation at a time, and establishes adaptive synthesis as a primitive for state preparation under multiple, potentially inconsistent target constraints.
Variational quantum algorithms (VQAs) are constrained by a trade-off: deeper circuits can cover a larger reachable quantum states but suffer from barren plateaus, while shallow circuits remain trainable yet can have insufficient reachability to the target state. Here, we propose a general framework to address this challenge by enhancing the VQA performance with a designed input state constructed using a linear combination technique. This approach modifies the set of states reachable by the original circuit, enhancing accuracy while preserving efficiency. We provide a rigorous proof that such framework increases the performance of any given VQA ansatz, and demonstrate its broad applicability across different ansatz families. In ground state preparation for representative quantum many-body models, it achieves consistently higher accuracy than standard methods at the same gate budget. These results highlight input-state design as a powerful complement to circuit design for improving reachability of the target state within a fixed ansatz. Variational quantum algorithms face a practical trade-off between circuit depth and trainability, which limits the reachability of target quantum states. Here, the authors show that input-state design based on linear combinations systematically modifies the reachable-state set of a fixed ansatz, thereby enhancing target-state reachability and improving ground-state preparation accuracy across representative quantum many-body models without increasing gate cost.
Reliable preparation of many-body ground states is an essential task in quantum computing, with applications spanning areas from chemistry and materials modeling to quantum optimization and benchmarking. A variety of approaches have been proposed to tackle this problem, including variational methods. However, variational training often struggle to navigate complex energy landscapes, frequently encountering suboptimal local minima or suffering from barren plateaus. In this work, we introduce an iterative strategy for ground-state preparation based on a stepwise (discretized) Hamiltonian deformation. By complementing the Variational Quantum Eigensolver (VQE) with adiabatic principles, we demonstrate that solving a sequence of intermediate problems facilitates tracking the ground-state manifold toward the target system, even as we scale the system size. We provide a rigorous theoretical foundation for this approach, proving a lower bound on the loss variance that suggests trainability throughout the deformation, provided the system remains away from gap closings. Numerical simulations, including the effects of shot noise, confirm that this path-dependent tracking consistently converges to the target ground state.
We develop an adaptive method for quantum state preparation that utilizes randomness as an essential component and that does not require classical optimization. Instead, a cost function is minimized to prepare a desired quantum state through an adaptively constructed quantum circuit, where each adaptive step is informed by feedback from gradient measurements in which the associated tangent space directions are randomized. We provide theoretical arguments and numerical evidence that convergence to the target state can be achieved for almost all initial states. We investigate different randomization procedures and develop lower bounds on the expected cost function change, which allows for drawing connections to barren plateaus and for assessing the applicability of the algorithm to large-scale problems.
Standard variational quantum simulation seeks to reproduce the evolution of the full quantum state, although many applications require only the expectation values of a few observables. We study a variational method for pure-state Hamiltonian dynamics that updates circuit parameters to reproduce the evolution of selected expectation values. An exact error identity guides the choice of observables, motivating a construction based on repeated commutators of the target with the Hamiltonian. For Pauli observables and Pauli-rotation circuits, the update can be estimated without ancillary qubits or controlled operations for overlap estimation. Across six- and ten-qubit spin, fermionic, and molecular benchmarks, the observable-targeted update extends the median time within the target-error tolerance compared with standard variational quantum simulation with equal shot budgets. These results show that directing the variational update toward the target observable can extend accurate simulation without increasing the measurement cost per time step.
Computational methods are central to modern physics, yet many problems, especially those involving Quantum Many-Body Systems (QMBSs), remain challenging at scale. The core difficulty of simulating QMBSs is the exponential growth of the solution space with system size. This renders exact treatments intractable and pushes approximate methods to their limits when tackling two- and higher-dimensional systems and long-time dynamics. Quantum computers offer a quantum-native platform for representing and manipulating such systems. Recent algorithmic and technological advancements have enabled experiments on quantum processors in the quantum utility regime, a scale at which exact classical reproduction is no longer feasible. This represents the first step towards realizing quantum advantage, where quantum computers solve specific, practically relevant problems more efficiently than any classical approach. While advancing towards the goal of quantum advantage, useful computations on quantum processors are expected to be realised through hybrid quantum-classical algorithms, which combine quantum experiments and classical computational resources. A prominent example are variational quantum algorithms, where a Parametrized Quantum Circuit (PQC) prepares a trial quantum state whose parameters are iteratively updated by a classical optimisation routine to minimize a target cost function (e.g., the energy of a target Hamiltonian). However, the optimisation of such PQCs is affected by trainability issues, such as barren plateaus in the parameter landscape, which can render the optimisation increasingly difficult for larger system sizes. This motivates the development of novel hybrid approaches overcoming the limits of PQCs. In this thesis, we introduce a new class of approaches based on hybrid Tensor Networks (TNs). A hybrid TN is obtained by integrating quantum states prepared on a quantum processor within TNs -- one of the state-of-the-art approaches for simulating quantum systems. We first show how hybrid TNs can be used for ground-state searches within a variational setting. Then, we further extend the framework to non-variational hybrid TN ansätze for which the quantum tensors are prepared via quantum annealing and subsequently post-processed by classical TNs. In the context of quantum machine learning, which also relies on PQCs, we further investigate heuristic best practices that mitigate the same exponential concentration effects in kernel-based models for anomaly detection. Another class of hybrid algorithms are quantum error-mitigation workflows, where classical post-processing is used to reconstruct expectation values from noise-affected circuit executions. Such methods generally feature a trade-off between the bias and the variance: the price to pay for mitigating noise in a bias-free fashion is that the number of measurements usually grows exponentially with the depth of the circuit in order to achieve a fixed accuracy. In this thesis, we develop a low-resource error-mitigation strategy that reduces the measurement overhead in practical digital Hamiltonian-simulation workflows. We apply this method to Trotterized dynamics in a lattice-gauge-theory model, enabling the extraction of expectation values with improved accuracy at time-scales that allow the observation of post-collision scattering dynamics.
Efficient manipulation of Pauli-algebraic objects is a key bottleneck in the classical emulation and benchmarking of quantum algorithms for chemistry and many-body physics. This bottleneck appears in Hamiltonian construction, variational ansatz preparation, expectation-value and gradient evaluation, and real-time propagation, all of which require repeated Pauli-algebra operations. Here, we present a high-performance Pauli-algebra framework tailored to quantum many-body and quantum-chemical simulations. The framework combines compact binary symplectic encoding, canonical coefficient reduction, and grouped sparse operator representations that exploit shared bit-flip patterns among Pauli strings. The resulting Julia/C\texttt{++} implementation accelerates Pauli multiplication, Hamiltonian construction, and operator--state multiplication in sparse and symmetry-adapted many-electron spaces. Benchmarks demonstrate efficient Hamiltonian construction, large-active-space VQE and ADAPT-VQE calculations, and real-time variational dynamics on modern multicore CPU and GPU architectures. These results show that structure-aware Pauli-algebra engines provide a scalable classical backend for developing and benchmarking quantum algorithms in quantum chemistry and many-body simulation.