arXiv subjects

Mafalda Ramôa

Publications and source records attributed to Mafalda Ramôa.

9 recordsLinked to original sources

arXiv2026

A Case Study on Noise Resilient Operator Selection in Adaptive Variational Quantum Algorithms

Hardware noise has been shown to significantly impact the accuracy of ADAPT-VQE, a ground state preparation algorithm. While previous work has studied the impact of noise on its parameter optimization step, its impact on the critical operator selection step remains comparatively unexplored. In this work, we examine the impact of a variety of noise channels on this step, using a linear H$_3$ molecule as a test case. We show that, despite the selection criterion's natural resilience to some noise, both coherent and incoherent noise can prevent convergence for sufficiently high noise rates. We employ quantum error mitigation techniques--dynamical decoupling, zero noise extrapolation, and Pauli twirling--and show that when combined appropriately, these techniques are capable of restoring a successful convergence profile. Our results highlight how error mitigation can improve the performance of ADAPT-VQE and enable convergence in the presence of hardware noise, offering valuable insights into the implementation of the algorithm on near-term quantum hardware.

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arXiv2026

An efficient algorithm for approximate shadow Hamiltonian simulation

We propose an efficient algorithm based on shadow Hamiltonian simulation to approximately simulate the real-time dynamics of observables under time-independent Hamiltonians. Shadow Hamiltonian simulation works at the level of the operator algebra generated by the observables through commutators with the Hamiltonian. Exactly encoding the quantum state in this picture is generally inefficient for interacting systems due to the exponential growth of the operator algebra. Our algorithm overcomes this bottleneck by systematically identifying the elements of the algebra most relevant to the target observables. This targeted approach is a controlled approximation that yields a highly efficient quantum state encoding that substantially reduces the size of the qubit register required to perform the time evolution using the shadow Hamiltonian. We propose two main pruning schemes, one based on a predefined operator basis and another on a constructed Krylov basis. We also present a hybrid scheme that builds a Krylov basis within a pruned algebra in the predefined basis. We benchmark our algorithm using lattice spin systems in one and two dimensions, for both one- and higher-point correlators as observables.

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arXiv2026

Continuous-variable ADAPT-VQE for bosonic lattice models

We present a continuous-variable adaptive variational quantum eigensolver (CV-ADAPT-VQE). As concrete examples, we consider the ground-state preparation for (i) the Bose-Hubbard model and (ii) the bosonic Kitaev chain, including its extension with an on-site Kerr interaction. The former conserves the total boson number, while the latter conserves global parity. We construct symmetry-preserving operator pools tailored to each case and show, using GPU-based classical simulations, that CV-ADAPT-VQE results in significantly shallower circuits compared to Hamiltonian-based VQE approaches. Our results point toward direct applications in quantum simulations of condensed-matter systems, quantum chemistry, and high-energy physics.

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arXiv2026

The cost of quantum algorithms for biochemistry: A case study in metaphosphate hydrolysis

We evaluate the quantum resource requirements for ATP/metaphosphate hydrolysis, one of the most important reactions in all of biology with implications for metabolism, cellular signaling, and cancer therapeutics. In particular, we consider three algorithms for solving the ground state energy estimation problem: the variational quantum eigensolver, quantum Krylov, and quantum phase estimation. By utilizing exact classical simulation, numerical estimation, and analytical bounds, we provide a current and future outlook for using quantum computers to solve impactful biochemical and biological problems. Our results show that variational methods, while being the most heuristic, still require substantially fewer overall resources on quantum hardware, and could feasibly address such problems on current or near-future devices. We include our complete dataset of biomolecular Hamiltonians and code as benchmarks to improve upon with future techniques.

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arXiv2026

Co-Designed Adaptive Quantum State Preparation Protocols

We propose a co-designed variant of ADAPT-VQE (Co-ADAPT-VQE) where the quantum hardware is taken into account in the construction of the ansatz. This framework can be readily used to optimize state preparation circuits for any device, addressing shortcomings such as limited connectivity, short coherence times, and variable gate errors. We exemplify the impact of Co-ADAPT-VQE by creating state preparation circuits for devices with linear nearest-neighbor (LNN) connectivity. We show a reduction of the CNOT count of the final circuits by up to 97% for 12-14 qubit systems, with the impact being greater for larger and more strongly correlated systems. Surprisingly, the circuits created by Co-ADAPT-VQE provide an over 70% CNOT count reduction with respect to the original ADAPT-VQE in all-to-all connectivity, despite being restricted to LNN qubit interactions.

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arXiv2025

Strategies for Overcoming Gradient Troughs in the ADAPT-VQE Algorithm

The adaptive derivative-assembled problem-tailored variational quantum eigensolver (ADAPT-VQE) provides a promising approach for simulating highly correlated quantum systems on quantum devices, as it strikes a balance between hardware efficiency, trainability, and accuracy. Although ADAPT-VQE avoids many of the shortcomings of other VQEs, it is sometimes hindered by a phenomenon known as gradient troughs. This refers to a non-monotonic convergence of the gradients, which may become very small even though the minimum energy has not been reached. This results in difficulties finding the right operators to add to the ansatz, due to the limited number of shots and statistical uncertainties, leading to stagnation in the circuit structure optimization. In this paper, we propose ways to detect and mitigate this phenomenon. Leveraging the non-commutative algebra of the ansatz, we develop heuristics for determining where to insert new operators into the circuit. We find that gradient troughs are more likely to arise when the same locations are used repeatedly for new operator insertions. Our novel protocols, which add new operators in different ansatz positions, allow us to escape gradient troughs and thereby lower the measurement cost of the algorithm. This approach achieves an effective balance between cost and efficiency, leading to faster convergence without compromising the low circuit depth and gate count of ADAPT-VQE.

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arXiv2025

Reducing the Resources Required by ADAPT-VQE Using Coupled Exchange Operators and Improved Subroutines

Adaptive variational quantum algorithms arguably offer the best prospects for quantum advantage in the Noisy Intermediate-Scale Quantum era. Since the inception of the first such algorithm, the Adaptive Derivative-Assembled Problem-Tailored Variational Quantum Eigensolver (ADAPT-VQE), many improvements have appeared in the literature. We combine the key improvements along with a novel operator pool -- which we term Coupled Exchange Operator (CEO) pool -- to assess the cost of running state-of-the-art ADAPT-VQE on hardware in terms of measurement counts and circuit depth. We show a dramatic reduction of these quantum computational resources compared to the early versions of the algorithm: CNOT count, CNOT depth and measurement costs are reduced by up to 88%, 96% and 99.6%, respectively, for molecules represented by 12 to 14 qubits (LiH, H6 and BeH2). We also find that our state-of-the-art CEO-ADAPT-VQE outperforms the Unitary Coupled Cluster Singles and Doubles ansatz, the most widely used static VQE ansatz, in all relevant metrics, and offers a five order of magnitude decrease in measurement costs as compared to other static ansätze with competitive CNOT counts.

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arXiv2024

Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms

Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea originated with ADAPT-VQE, an algorithm that iteratively grows the state preparation circuit operator by operator, with each new operator accompanied by a new variational parameter, and where all parameters acquired thus far are optimized in each iteration. In ADAPT-VQE and other adaptive VQAs that followed it, it has been shown that initializing parameters to their optimal values from the previous iteration speeds up convergence and avoids shallow local traps in the parameter landscape. However, no other data from the optimization performed at one iteration is carried over to the next. In this work, we propose an improved quasi-Newton optimization protocol specifically tailored to adaptive VQAs. The distinctive feature in our proposal is that approximate second derivatives of the cost function are recycled across iterations in addition to parameter values. We implement a quasi-Newton optimizer where an approximation to the inverse Hessian matrix is continuously built and grown across the iterations of an adaptive VQA. The resulting algorithm has the flavor of a continuous optimization where the dimension of the search space is augmented when the gradient norm falls below a given threshold. We show that this inter-optimization exchange of second-order information leads the Hessian in the state of the optimizer to better approximate the exact Hessian. As a result, our method achieves a superlinear convergence rate even in situations where the typical quasi-Newton optimizer converges only linearly. Our protocol decreases the measurement costs in implementing adaptive VQAs on quantum hardware as well as the runtime of their classical simulation.

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arXiv2022

Ansätze for Noisy Variational Quantum Eigensolvers

The hardware requirements of useful quantum algorithms remain unmet by the quantum computers available today. Because it was designed to soften these requirements, the Variational Quantum Eigensolver (VQE) has gained popularity as a contender for a chance at quantum advantage with near-term quantum computers. The ansatz, a parameterized circuit that prepares trial states, can dictate the success (or lack thereof) of a VQE. Too deep ansätze can hinder near-term viability, or lead to trainability issues that render the algorithm inefficient. The purpose of this thesis was to analyse different ansätze proposed for quantum chemistry, examining their noise-resilience and viability in state-of-the-art quantum computers. In particular, dynamic ansätze (ADAPT-VQEs) were explored, and the impact of the choice of pool and selection criterion on their performance was analysed.

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