Surrogate optimization of variational quantum circuits

Quantum computers are the next evolution of computing hardware. Quantum devices are being exposed through the same familiar cloud platforms used for classical computers, and enabling seamless execution of hybrid applications that combine quantum and classical components. Quantum devices vary in features, e.g., number of qubits, quantum volume, CLOPS, noise profile, queuing delays and resource cost. So, it may be useful to split hybrid workloads with either large quantum circuits or a large number of quantum circuits, into smaller units. In this paper, we profile two workload splitting techniques on IBM's Quantum Cloud: (1) Circuit parallelization, to split one large circuit into multiple smaller ones, and (2) Data parallelization to split a large number of circuits that run on one device to smaller batches of circuits that run on concurrently on multiple devices. These can improve the utilization of heterogeneous quantum hardware, but involve trade-offs. We evaluate these techniques on two key algorithmic classes: Variational Quantum Eigensolver (VQE) and Quantum Support Vector Machine (QSVM), and measure the impact on quality of the result, circuit execution times, quantum resource usage, and processing overheads, relative to a baseline without such parallelization. The results are obtained on real hardware and complemented by simulations. We see that (1) VQE with circuit cutting is ~ 39% better in ground state estimation than the uncut version, and (2) QSVM that combines data parallelization with a reduced feature set yields upto 3 ×improvement in quantum workload execution time and reduces quantum resource use by 3 ×, while providing comparable accuracy. Error mitigation can improve the accuracy by ≈ 7% and reduce resource footprint by ≈4% compared to the best case among the considered scenarios.

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.

Quantum computing simulation platform can simulate the computation results of the quantum computer based on traditional computers, which is an effective way to promote the development of quantum computing software, algorithms and hardware at the current immature stage of the real quantum computer. Since quantum computers have exponential calculation acceleration compared with traditional computers, the main problems in implementing quantum computing simulation on traditional computers are low computational efficiency and long time-consuming. A quantum circuit which is a sequence of quantum gates acting on a collection of qubits is the general quantum computing model. So by the means of quantum circuit optimization, the calculation speed can be significantly increased while keeping the calculation result unchanged. The existing empirical rules of quantum circuit optimization methods have limitations and there is no common and automatic quantum circuit optimization method. In this paper, a general and automatic quantum circuit optimization method based on the genetic algorithm is proposed, by which the equivalent optimal quantum circuit is obtained through a finite number of searching in a large searching space. This method is not limited by the hardware of the quantum computing simulation and the composition of the quantum circuit. The experimental results show that for the QFT algorithm of 29 qubits, the running time can be shortened by 41.4% and for the variational circuit of 6 qubits, the running time can be shortened by 18.8% compared with the state-of-the-art quantum circuit optimization method. So this method can improve the quantum computing simulation capability and operating efficiency and provide a rapid development way for quantum algorithms and applications.

There is no unique way to encode a quantum algorithm into a quantum circuit. With limited qubit counts, connectivities, and coherence times, circuit optimization is essential to make the best use of quantum devices produced over a next decade. We introduce two separate ideas for circuit optimization and combine them in a multi-tiered quantum circuit optimization protocol called AQCEL. The first ingredient is a technique to recognize repeated patterns of quantum gates, opening up the possibility of future hardware optimization. The second ingredient is an approach to reduce circuit complexity by identifying zero- or low-amplitude computational basis states and redundant gates. As a demonstration, AQCEL is deployed on an iterative and effcient quantum algorithm designed to model final state radiation in high energy physics. For this algorithm, our optimization scheme brings a significant reduction in the gate count without losing any accuracy compared to the original circuit. Additionally, we have investigated whether this can be demonstrated on a quantum computer using polynomial resources. Our technique is generic and can be useful for a wide variety of quantum algorithms.

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.

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.

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).

Natural evolutionary strategies (NES) are a family of gradient-free black-box optimization algorithms. This study illustrates their use for the optimization of randomly initialized parameterized quantum circuits (PQCs) in the region of vanishing gradients. We show that using the NES gradient estimator the exponential decrease in variance can be alleviated. We implement two specific approaches, the exponential and separable NES, for parameter optimization of PQCs and compare them against standard gradient descent. We apply them to two different problems of ground state energy estimation using variational quantum eigensolver and state preparation with circuits of varying depth and length. We also introduce batch optimization for circuits with larger depth to extend the use of ES to a larger number of parameters. We achieve accuracy comparable to state-of-the-art optimization techniques in all the above cases with a lower number of circuit evaluations. Our empirical results indicate that one can use NES as a hybrid tool in tandem with other gradient-based methods for optimization of deep quantum circuits in regions with vanishing gradients.

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.

Quantum computation can solve certain problems much faster than classical computation. However, quantum computations are more susceptible to errors than conventional digital computations. Thus, a fault-tolerant (FT) quantum circuit design is required for a practical implementation. Quantum circuits consist of a cascade of quantum gates. These gates are themselves realized using primitive quantum operations that are supported by the quantum physical machine description (PMD). As different quantum systems are associated with different Hamiltonians, they have different PMDs. In addition, the quantum cost for implementing a quantum operation may differ from one PMD to another. Thus, a quantum logic circuit needs to be realized with and optimized for the set of primitive quantum operations supported by the given PMD. In this paper, an FT quantum logic synthesis (FTQLS) methodology and tool is described for six different PMDs. A methodology, such as this, which can be targeted at multiple PMDs, has not been attempted before, to the best of our knowledge. The input to FTQLS is an unoptimized quantum circuit realized using a set of commonly used gates and its output is an optimized FT quantum circuit that only comprises of primitive quantum operations supported by the given PMD. FTQLS does technology mapping for different PMDs and then converts non-FT circuits to FT circuits. For technology mapping, it utilizes an optimized quantum gate library targeted at various PMDs that decomposes gates into primitive operations. Efficient conversion to FT circuits is done by integrating two quantum compilers and an FT cache table into FTQLS. For improving the synthesis results, an FT set of gates that is directly supported by each PMD is proposed. Quantum circuit optimization is done by utilizing quantum identity rules. The performance of FTQLS is evaluated using two cost metrics: number of primitive operations (#ops) and execution cycles on the critical path (#cycles). Experiment results show that the decrease in #ops varies between 58.1% and 87.0% and in #cycles between 42.8% and 76.4%, on an average, depending on the PMD.

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.

Quantum computers, more specifically quantum circuits, take on the eyes with their computational promises such as reversibility. In this paper, we perform synthesis and optimization of quantum circuits. In the first part, we propose a fast synthesis algorithm that implements any given reversible Boolean function with quantum gates. Instead of an exhaustive search on every given function, our algorithm creates a library of essential functions and performs sorting. As an example, to implement 4 bit circuits we only use 120 essential functions out of all 20922789888000 functions. In the second part, we optimize our circuits by using new templates. The proposed templates mainly consist of Toffoli gates with negative and positive controlling lines. These templates also show us that optimum area solutions proposed in the literature are not actually optimum; they can be improved.

Quantum computing is attracting more and more attention in material and biological science. In the noisy intermediate-scale quantum (NISQ) computing era, the variational quantum eigensolver (VQE) is expected as an effective method to solve quantum chemistry problems which has potential quantum advantage. Classically simulating quantum algorithms plays a critical role in algorithmic development and the validation of noisy quantum devices before large-scale, fully fault-tolerant quantum computers are developed. However, most existing simulators are based on the state vector or density matrix representation of the quantum state which is faced with the memory bottleneck due to the exponential growth of memory requirement as the number of qubits increases. In this work, we present a VQE simulator based on the matrix product states (MPS) method from quantum many-body physics, and a detailed study of our MPS-VQE simulator in quantum chemistry applications. The memory requirement of MPS-VQE grows only polynomially and we demonstrate that accurate results can be obtained despite the truncation of the smallest singular values during the algorithm. A distributed parallelization scheme is also presented for massively parallel computer systems, and different implementations of the parallelization scheme based on the Julia language are benchmarked which demonstrate the efficiency and scalability of our method. Our method could open a new avenue towards large-scale classical simulation of quantum computational chemistry.

Variational hybrid quantum–classical algorithms are powerful tools to maximize the use of noisy intermediate-scale quantum devices. While past studies have developed powerful and expressive ansatze, their near-term applications have been limited by the difficulty of optimizing in the vast parameter space. In this work, we propose a heuristic optimization strategy for such ansatze used in variational quantum algorithms, which we call ‘parameter-efficient circuit training (PECT)’. Instead of optimizing all of the ansatz parameters at once, PECT launches a sequence of variational algorithms, in which each iteration of the algorithm activates and optimizes a subset of the total parameter set. To update the parameter subset between iterations, we adapt the Dynamic Sparse Reparameterization scheme which was originally proposed for training deep convolutional neural networks. We demonstrate PECT for the Variational Quantum Eigensolver, in which we benchmark unitary coupled-cluster ansatze including UCCSD and k-UpCCGSD, as well as the Low-Depth Circuit Ansatz (LDCA), to estimate ground state energies of molecular systems. We additionally use a layerwise variant of PECT to optimize a hardware-efficient circuit for the Sycamore processor to estimate the ground state energy densities of the one-dimensional Fermi-Hubbard model. From our numerical data, we find that PECT can enable optimizations of certain ansatze that were previously difficult to converge and more generally can improve the performance of variational algorithms by reducing the optimization runtime and/or the depth of circuits that encode the solution candidate(s).

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.