Accelerated variational quantum eigensolver with joint Bell measurement

The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near‐term quantum computers, requires specification of symmetries that describe the system, for example, spin state and number of electrons. This opens the possibility of using VQE to obtain excited states as the lowest‐energy solutions of a given set of symmetries. In this paper, the performances of various unitary coupled cluster (UCC) ansätze applied to VQE calculations on excited states are investigated using quantum circuits designed to represent single reference and multireference wavefunctions to calculate energy curves with respect to variations in the molecular geometry. These ansätze include standard Unitary Coupled Cluster Singles and Doubles (UCCSD), as well as modified versions of Unitary Coupled Cluster Generalized Singles and Doubles (UCCGSD) and k‐UpCCGSD, which are engineered to tackle excited states without undesired spin symmetry crossover to lower states during VQE optimization. These studies are carried out on a range of systems, including H2, H3, H4, NH, OH+, CH2, and , covering examples of spin singlet, doublet, and triplet molecular ground states with single and multireference excited states. In most cases, our calculations are in excellent agreement with results from full‐configuration interaction calculations on classical machines, thus showing that the VQE algorithm is capable of calculating the lowest excited state at a certain symmetry, including multireference closed‐ and open‐shell states, by setting appropriate restrictions on the excitations considered in the cluster operator and appropriate constraints in the qubit register encoding the starting mean field state.

We describe a hybrid quantum-classical approach to treat quantum many-body systems in the thermodynamic limit. This is done by combining numerical linked-cluster expansions (NLCE) with the variational quantum eigensolver (VQE). Here, the VQE algorithm is used as a cluster solver within the NLCE. We test our hybrid quantum-classical algorithm ($\mathrm{NLCE}+\mathrm{VQE}$) for the ferromagnetic transverse-field Ising model on the one-dimensional chain and the two-dimensional square lattice. The calculation of ground-state energies on each open cluster demands a modified Hamiltonian variational ansatz for the VQE. One major finding is convergence of $\mathrm{NLCE}+\mathrm{VQE}$ to the conventional NLCE result in the thermodynamic limit when at least $N/2$ circuit repetitions (known as layers) are used in the VQE ansatz for each cluster with $N$ sites. Our approach demonstrates the fruitful connection of techniques known from correlated quantum many-body systems with hybrid algorithms explored on existing quantum-computing devices.

Quantum computers offer significant potential for complex system analysis, yet their application in large systems is hindered by limitations such as qubit availability and quantum hardware noise. While the variational quantum eigensolver (VQE) was proposed to address these issues, its scalability remains limited. Many efforts, including new ansätze and Hamiltonian modifications, have been made to overcome these challenges. In this work, we introduced the novel Fragment Molecular Orbital/Variational Quantum Eigensolver (FMO/VQE) algorithm. This method combines the fragment molecular orbital (FMO) approach with VQE and efficiently utilizes qubits for quantum chemistry simulations. Employing the UCCSD ansatz, the FMO/VQE achieved an absolute error of just 0.053 mHa with 8 qubits in a H24\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{\ ext{H}}}_{24}$$\\end{document} system using the STO-3G basis set, and an error of 1.376 mHa with 16 qubits in a H20\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${{\ ext{H}}}_{20}$$\\end{document} system with the 6-31G basis set. These results indicated a significant advancement in scalability over conventional VQE, maintaining accuracy with fewer qubits. Therefore, our FMO/VQE method exemplifies how integrating fragment-based quantum chemistry with quantum algorithms can enhance scalability, facilitating more complex molecular simulations and aligning with quantum computing advancements.

Abstract: This chapter explores the transformative potential of quantum algorithms in solving complex optimization problems across industries such as logistics, finance, and material science. Quantum algorithms, including Quantum Annealing, Quantum Approximate Optimization Algorithm (QAOA), and Variational Quantum Eigensolver (VQE), offer unprecedented computational capabilities for addressing challenges that are impractical for classical algorithms. In logistics, quantum algorithms optimize supply chains, vehicle routing, and warehouse operations, significantly reducing costs and improving efficiency. In finance, quantum optimization enables better portfolio management, risk assessment, and high-frequency trading strategies, providing faster, more accurate solutions. In material science, quantum algorithms accelerate the discovery and design of new materials, such as superconductors and catalysts, by simulating molecular interactions more efficiently. The chapter discusses real-world implementations, current technical challenges, and the future potential of quantum algorithms to revolutionize industries through faster and more scalable optimization solutions. Keywords: Quantum algorithms, Quantum Annealing, QAOA, VQE, optimization, logistics, finance, material science, portfolio optimization, risk management, supply chain, molecular simulation, quantum computing, quantum optimization, quantum chemistry, high-frequency trading.

We explore the use of symmetry-adapted perturbation theory (SAPT) as a simple and efficient means to compute interaction energies between large molecular systems with a hybrid method combining NISQ-era quantum and classical computers. From the one- and two-particle reduced density matrices of the monomer wavefunctions obtained by the variational quantum eigensolver (VQE), we compute SAPT contributions to the interaction energy [SAPT(VQE)]. At first order, this energy yields the electrostatic and exchange contributions for non-covalently bound systems. We empirically find from ideal statevector simulations that the SAPT(VQE) interaction energy components display orders of magnitude lower absolute errors than the corresponding VQE total energies. Therefore, even with coarsely optimized low-depth VQE wavefunctions, we still obtain sub kcal mol−1 accuracy in the SAPT interaction energies. In SAPT(VQE), the quantum requirements, such as qubit count and circuit depth, are lowered by performing computations on the separate molecular systems. Furthermore, active spaces allow for large systems containing thousands of orbitals to be reduced to a small enough orbital set to perform the quantum portions of the computations. We benchmark SAPT(VQE) (with the VQE component simulated by ideal statevector simulators) against a handful of small multi-reference dimer systems and the iron center containing human cancer-relevant protein lysine-specific demethylase 5 (KDM5A).

Quantum chemistry is one of the most promising near-term applications of quantum computers. Quantum algorithms such as variational quantum eigen solver (VQE) and variational quantum deflation (VQD) algorithms have been mainly applied for molecular systems and there is a need to implement such methods for periodic solids. Using Wannier tight-binding Hamiltonian (WTBH) approaches, we demonstrate the application of VQE and VQD to accurately predict both electronic and phonon bandstructure properties of several elemental as well as multi-component solid-state materials. We apply VQE–VQD calculations for 307 spin–orbit coupling based electronic WTBHs and 933 finite-difference based phonon WTBHs. Also, we discuss a workflow for using VQD with lattice Green’s function that can be used for solving dynamical mean-field theory problems. The WTBH model solvers can be used for testing other quantum algorithms and models also.

The variational quantum eigensolver (VQE) is a promising algorithm to demonstrate quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially physical noise, on realistic quantum computers. We systematically study the effect of noise for the VQE algorithm by performing numerical simulations with various local noise models, including amplitude damping, dephasing, and depolarizing noise. We show that the ground state energy will deviate from the exact value as the noise probability increase, and typically, the noise will accumulate as the circuit depth increase. The results suggest that the noisy quantum system can remain entanglement at the noise level of NISQ devices by comparing the VQE solution with the mean-field solution for the many-body ground state problem. We build a noise model to capture the noise in a real quantum computer, and the corresponding numerical simulation is consistent with experimental results on IBM Quantum computers through cloud. Our work sheds new light on the practical research of noisy VQE, and the deep understanding of the noise effect of VQE will also help develop error mitigation techniques on near-term quantum computers.

The possibility of adopting quantum computing in the field of financial services can bring a new breakthrough in portfolio management since the optimization of this method requires large numbers for the solution that exceed the capabilities of classical computing algorithms. This study focuses on using a hybrid quantum-classical computational method known as the Variational Quantum Eigensolver (VQE) in optimizing portfolio selection. The VQE aims at finding the best allocation of the portfolio; the best weights that correspond to minimum risk and maximum return as predicted by the modern portfolio theory. The study assesses the suitability and speed of VQE in solving matters involving portfolio management tasks such as handling vast data and nonlinear constraints which are hard to solve through other optimization methods. Thus, under the theoretical framework of quantum computing, the study seeks to address some of the following challenges: computational time and scalability in portfolio optimization. The VQE algorithm work on different portfolio configurations; their performance in comparison with classical techniques; special attention is paid to the rate of convergence and the achievement of the optimal solution. Based on the results of this work we can conclude that there is a considerable literature on quantum finance and that this field can benefit from utilization of quantum algorithms as a tool to improve decision-making in the financial market. That is why the study proves that quantum optimization techniques, to wit VQE, can provide better solutions when it comes to portfolio management within the sphere of finance.

Materials simulations involving strongly correlated electrons pose fundamental challenges to state‐of‐the‐art electronic structure methods but are hypothesized to be the ideal use case for quantum computing algorithms. To date, no quantum computer has simulated a molecule of a size and complexity relevant to real‐world applications, despite the fact that the variational quantum eigensolver (VQE) algorithm can predict chemically accurate total energies. Nevertheless, because of the many applications of moderately sized, strongly correlated systems, such as molecular catalysts, the successful use of the VQE stands as an important waypoint in the advancement toward useful chemical modeling on near‐term quantum processors. In this paper, we take a significant step in this direction. We lay out the steps, write, and run parallel code for an (emulated) quantum computer to compute the bond dissociation curves of the TiH, LiH, NaH, and KH diatomic hydride molecules using the VQE. TiH was chosen as a relatively simple chemical system that incorporates d orbitals and strong electron correlation. Because current VQE implementations on existing quantum hardware are limited by qubit error rates, the number of qubits available, and the allowable gate depth, recent studies using it have focused on chemical systems involving s and p block elements. Through VQE + UCCSD calculations of TiH, we evaluate the near‐term feasibility of modeling a molecule with d‐orbitals on real quantum hardware. We demonstrate that the inclusion of d‐orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem. We estimate the approximate error rates necessary to model TiH on current quantum computing hardware using VQE + UCCSD and show them to likely be prohibitive until significant improvements in hardware and error correction algorithms are available.

Solving the electronic structure problem is a notorious challenge in quantum chemistry and material science. Variational quantum eigensolver (VQE) is a promising hybrid classical-quantum algorithm for finding the lowest-energy configuration of a molecular system. However, it typically requires many qubits and quantum gates with substantial quantum circuit depth to accurately represent the electronic wave function of complex structures. Here, we propose an alternative approach to solve the electronic structure problem using VQE with a single qudit. Our approach exploits a high-dimensional orbital angular momentum state of a heralded single photon and notably reduces the required quantum resources compared to conventional multi-qubit-based VQE. We experimentally demonstrate that our single-qudit-based VQE can efficiently estimate the ground state energy of hydrogen (H2) and lithium hydride (LiH) molecular systems corresponding to two- and four-qubit systems, respectively. We believe that our scheme opens a pathway to perform a large-scale quantum simulation for solving more complex problems in quantum chemistry and material science.

In the lead up to fault tolerance, the utility of quantum computing will be determined by how adequately the effects of noise can be circumvented in quantum algorithms. Hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) have been designed for the short-term regime. However, as problems scale, VQE results are generally scrambled by noise on present-day hardware. While error mitigation techniques alleviate these issues to some extent, there is a pressing need to develop algorithmic approaches with higher robustness to noise. Here, we explore the robustness properties of the recently introduced quantum computed moments (QCM) approach to ground state energy problems, and show through an analytic example how the underlying energy estimate explicitly filters out incoherent noise. Motivated by this observation, we implement QCM for a model of quantum magnetism on IBM Quantum hardware to examine the noise-filtering effect with increasing circuit depth. We find that QCM maintains a remarkably high degree of error robustness where VQE completely fails. On instances of the quantum magnetism model up to 20 qubits for ultra-deep trial state circuits of up to 500 CNOTs, QCM is still able to extract reasonable energy estimates. The observation is bolstered by an extensive set of experimental results. To match these results, VQE would need hardware improvement by some 2 orders of magnitude on error rates.

The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm for finding the minimum eigenvalue of a Hamiltonian that involves the optimization of a parameterized quantum circuit. Since the resulting optimization problem is in general nonconvex, the method can converge to suboptimal parameter values that do not yield the minimum eigenvalue. In this work, we address this shortcoming by adopting the concept of variational adiabatic quantum computing (VAQC) as a procedure to improve VQE. In VAQC, the ground state of a continuously parameterized Hamiltonian is approximated via a parameterized quantum circuit. We discuss some basic theory of VAQC to motivate the development of a hybrid quantum-classical homotopy continuation method. The proposed method has parallels with a predictor-corrector method for numerical integration of differential equations. While there are theoretical limitations to the procedure, we see in practice that VAQC can successfully find good initial circuit parameters to initialize VQE. We demonstrate this with two examples from quantum chemistry. Through these examples, we provide empirical evidence that VAQC, combined with other techniques (an adaptive termination criteria for the classical optimizer and a variance-based resampling method for the expectation evaluation), can provide more accurate solutions than “plain” VQE, for the same amount of effort.

Abstract: This paper explores hybrid quantum-classical optimization algorithms implemented across multiple quantum software development kits (SDKs): Qiskit and Cirq,. We evaluate the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization Algorithm (QAOA) in terms of convergence rate, final cost value, and fidelity, using both simulators and real quantum hardware backends. Our results offer comparative insights into SDK performance and propose a standardized benchmarking approach for future quantum algorithm research. Keywords: Hybrid Quantum Algorithms, Qiskit, Cirq, VQE, QAOA, Quantum SDKs, Quantum Optimization, NISQ

Quantum computing is poised to transform computational paradigms across science and industry. As the field evolves, it can benefit from established classical methodologies, including promising paradigms such as Transfer of Knowledge (ToK). This work serves as a brief, self‐contained reference for ToK, unifying its core principles under a single formal framework. We introduce a joint notation that consolidates and extends prior work in Transfer Learning and Transfer Optimisation, bridging traditionally separate research lines and enabling a common language for knowledge reuse. Building on this foundation, we classify existing ToK strategies and principles into a structured taxonomy that helps researchers position their methods within a broader conceptual map. We then extend key transfer protocols to quantum computing, introducing two novel use cases—reverse annealing and multitasking Quantum Approximate Optimization Algorithm (QAOA)—alongside a sequential Variational Quantum Eigensolver (VQE) approach that supports and validates prior findings. These examples highlight ToK's potential to improve performance and generalisation in quantum algorithms. Finally, we outline challenges and opportunities for integrating ToK into quantum computing, emphasising its role in reducing resource demands and accelerating problem‐solving. This work lays the groundwork for future synergies between classical and quantum computing through a shared, transferable knowledge framework.

Thanks to the rise of quantum computers, many variations of the variational quantum eigensolver (VQE) have been proposed in recent times. This is a promising development for real quantum algorithms, as the VQE is a promising algorithm that runs on current quantum hardware. However, the popular method of comparing your algorithm versus a classical baseline in a small basis set is not meaningful in the big picture. Moreover, many papers use a different molecular representation or a different quantum computer to test their algorithms such that the used baselines are different between different papers. Thus, it is almost impossible to compare the different algorithms to each other. As a solution, we have built a benchmarking framework to standardize the VQE performance metrics, such that they can be analyzed more easily. Using our framework, any researcher working on the VQE can easily test their own algorithms against previous ones on the leaderboard without the need to reproduce previous work themselves.