Hybrid variational quantum algorithms, which combine a classical optimizer with evaluations on a quantum chip, are the most promising candidates to show quantum advantage on current noisy, intermediate-scale quantum (NISQ) devices. The classical optimizer is required to perform well in the presence of noise in the objective function evaluations, or else it becomes the weakest link in the algorithm. We introduce the use of Gaussian Processes (GP) as surrogate models to reduce the impact of noise and to provide high quality seeds to escape local minima, whether real or noise-induced. We build this as a framework on top of local optimizations, for which we choose Implicit Filtering (ImFil) in this study. ImFil is a state-of-the-art, gradient-free method, which in comparative studies has been shown to outperform on noisy VQE problems. The result is a new method: "GP+ImFil". We show that when noise is present, the GP+ImFil approach finds results closer to the true global minimum in fewer evaluations than standalone ImFil, and that it works particularly well for larger dimensional problems. Using GP to seed local searches in a multi-modal landscape shows mixed results: although it is capable of improving on ImFil standalone, it does not do so consistently and would only be preferred over other, more exhaustive, multistart methods if resources are constrained.
Combinatorial optimization on near-term quantum devices is a promising path to demonstrating quantum advantage. However, the capabilities of these devices are constrained by high noise or error rates. In this paper, we propose an iterative Layer VQE (L-VQE) approach, inspired by the Variational Quantum Eigensolver (VQE). We present a large-scale numerical study, simulating circuits with up to 40 qubits and 352 parameters, that demonstrates the potential of the proposed approach. We evaluate quantum optimization heuristics on the problem of detecting multiple communities in networks, for which …
Variational quantum eigensolver (VQE) is promising to show quantum advantage on near-term noisy-intermediate-scale quantum (NISQ) computers. One central problem of VQE is the effect of noise, especially the physical noise on realistic quantum computers. We study systematically the effect of noise for the VQE algorithm, by performing numerical simulations with various local noise models, including the 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 normally noise will accumulate as…
We study the performance and resource usage of the variational quantum factoring (VQF) algorithm for different instance sizes and optimization algorithms. Our simulations show better chance of finding the ground state when using VQE rather than QAOA for optimization. In gradient-based optimization we find that the time required for quantum circuit gradient estimation is a significant problem if VQF is to become competitive with classical factoring algorithms. Further, we compare entangled and non-entangled circuits in VQE optimization and fail to see significant evidence in favour of including…
We present a collection of optimizers tuned for usage on Noisy Intermediate-Scale Quantum (NISQ) devices. Optimizers have a range of applications in quantum computing, including the Variational Quantum Eigensolver (VQE) and Quantum Approximate Optimization (QAOA) algorithms. They are also used for calibration tasks, hyperparameter tuning, in machine learning, etc. We analyze the efficiency and effectiveness of different optimizers in a VQE case study. VQE is a hybrid algorithm, with a classical minimizer step driving the next evaluation on the quantum processor. While most results to date conc…
The computation of interaction energies on noisy intermediate-scale quantum (NISQ) computers appears to be challenging with straightforward application of existing quantum algorithms. For example, use of the standard supermolecular method with the variational quantum eigensolver (VQE) would require extremely precise resolution of the total energies of the fragments to provide for accurate subtraction to the interaction energy. Here we present a symmetry-adapted perturbation theory (SAPT) method that may provide interaction energies with high quantum resource efficiency. Of particular note, we …
The reconstruction of trajectories of charged particles is a key computational challenge for current and future collider experiments. Considering the rapid progress in quantum computing, it is crucial to explore its potential for this and other problems in high-energy physics. The problem can be formulated as a quadratic unconstrained binary optimization (QUBO) and solved using the variational quantum eigensolver (VQE) algorithm. In this work the effects of dividing the QUBO into smaller sub-QUBOs that fit on the hardware available currently or in the near term are assessed. Then, the performa…
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 an…
The number of measurements demanded by hybrid quantum-classical algorithms such as the variational quantum eigensolver (VQE) is prohibitively high for many problems of practical value. For such problems, realizing quantum advantage will require methods which dramatically reduce this cost. Previous quantum algorithms that reduce the measurement cost (e.g. quantum amplitude and phase estimation) require error rates that are too low for near-term implementation. Here we propose methods that take advantage of the available quantum coherence to maximally enhance the power of sampling on noisy quant…
The variational quantum eigensolver (VQE) is one of the most appealing quantum algorithms to simulate electronic structure properties of molecules on near-term noisy intermediate-scale quantum devices. In this work, we generalize the VQE algorithm for simulating extended systems. However, the numerical study of an one-dimensional (1D) infinite hydrogen chain using existing VQE algorithms shows a remarkable deviation of the ground state energy with respect to the exact full configuration interaction (FCI) result. Here, we present two schemes to improve the accuracy of quantum simulations for ex…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is combined with the original system Hamiltonian leading to a new variational problem with a simplified wavefunction Ansatz. In the present work, we use, as non-unitary operator, the Jastrow factor, inspired from classical Quantum Monte Carlo techniques for simulation of strongly correlated electrons. The method is applied to prototypical molecular Hamiltonians for wh…
Molecular simulations with the variational quantum eigensolver (VQE) are a promising application for emerging noisy intermediate-scale quantum computers. Constructing accurate molecular ansätze that are easy to optimize and implemented by shallow quantum circuits is crucial for the successful implementation of such simulations. Ansätze are, generally, constructed as series of fermionic-excitation evolutions. Instead, we demonstrate the usefulness of constructing ansätze with "qubit-excitation evolutions", which, contrary to fermionic excitation evolutions, obey "qubit commutation relations". W…
The contextual subspace variational quantum eigensolver (CS-VQE) is a hybrid quantum-classical algorithm that approximates the ground-state energy of a given qubit Hamiltonian. It achieves this by separating the Hamiltonian into contextual and noncontextual parts. The ground-state energy is approximated by classically solving the noncontextual problem, followed by solving the contextual problem using VQE, constrained by the noncontextual solution. In general, computation of the contextual correction needs fewer qubits and measurements compared with solving the full Hamiltonian via traditional …
Quantum chemistry is a promising application for noisy intermediate-scale quantum (NISQ) devices. However, quantum computers have thus far not succeeded in providing solutions to problems of real scientific significance, with algorithmic advances being necessary to fully utilise even the modest NISQ machines available today. We discuss a method of ground state energy estimation predicated on a partitioning the molecular Hamiltonian into two parts: one that is noncontextual and can be solved classically, supplemented by a contextual component that yields quantum corrections obtained via a Varia…
The variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm used to find the ground state of a Hamiltonian using variational methods. In the context of this Lattice symposium, the procedure can be used to study lattice gauge theories (LGTs) in the Hamiltonian formulation. Bayesian optimization (BO) based on Gaussian process regression (GPR) is a powerful algorithm for finding the global minimum of a cost function, e.g. the energy, with a very low number of iterations using data affected by statistical noise. This work proposes an implementation of GPR and BO specifically …
Non-equilibrium physics including many-body localization (MBL) has attracted increasing attentions, but theoretical approaches of reliably studying non-equilibrium properties remain quite limited. In this Letter, we propose a systematic approach to probe MBL phases via the excited-state variational quantum eigensolver (VQE) and demonstrate convincing results of MBL on a quantum hardware, which we believe paves a promising way for future simulations of non-equilibrium systems beyond the reach of classical computations in the noisy intermediate-scale quantum (NISQ) era. Moreover, the MBL probing…
Quantum computing brings a promise of new approaches into computational quantum chemistry. While universal, fault-tolerant quantum computers are still not available, we want to utilize today's noisy quantum processors. One of their flagship applications is the variational quantum eigensolver (VQE) -- an algorithm to calculate the minimum energy of a physical Hamiltonian. In this study, we investigate how various types of errors affect the VQE, and how to efficiently use the available resources to produce precise computational results. We utilize a simulator of a noisy quantum device, an exact …
Establishing the nature of the ground state of the Heisenberg antiferromagnet (HAFM) on the kagome lattice is well known to be a prohibitively difficult problem for classical computers. Here, we give a detailed proposal for a Variational Quantum Eigensolver (VQE) intending to solve this physical problem on a quantum computer. At the same time, this VQE constitutes an explicit experimental proposal for showing a useful quantum advantage on Noisy Intermediate-Scale Quantum (NISQ) devices because of its natural hardware compatibility. We classically emulate noiseless and noisy quantum computers w…
We describe the contextual subspace variational quantum eigensolver (CS-VQE), a hybrid quantum-classical algorithm for approximating the ground state energy of a Hamiltonian. The approximation to the ground state energy is obtained as the sum of two contributions. The first contribution comes from a noncontextual approximation to the Hamiltonian, and is computed classically. The second contribution is obtained by using the variational quantum eigensolver (VQE) technique to compute a contextual correction on a quantum processor. In general the VQE computation of the contextual correction uses f…
Perturbative Variational Quantum Eigensolver via Reduced Density Matrices
University of Science and Technology of China（中国科学技术大学）；Beijing Academy of Quantum Information Sciences（北京量子信息科学研究院）；Institute of High Energy Physics, Chinese Academy of Sciences（中国科学院高能物理研究所）
Variational Quantum Eigensolver (VQE) method is the way to derive the wave functions from their eigen energies using quantum computers. But, the methods to utilize the superposition states between them haven't been developed yet. The method to calculate the off diagonal element of observables between two states derived by VQE method requires large numbers of gate operations for Noisy Intermediate Scale Quantum (NISQ) devices. We proposed the novel method to drive the superposition state between the states the derived by VQE method. We call it Frame superposition cluster (FSC) method. Using the…
Classical Pre-optimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
Hybrid quantum-classical variational algorithms such as the variational quantum eigensolver (VQE) and the quantum approximate optimization algorithm (QAOA) are promising applications for noisy, intermediate-scale quantum (NISQ) computers. Both VQE and QAOA variationally extremize the expectation value of a Hamiltonian. All work to date on VQE and QAOA has been limited to Pauli representations of Hamiltonians. However, many cases exist in which a sparse representation of the Hamiltonian is known but there is no efficient Pauli representation. We extend VQE to general sparse Hamiltonians. We pro…
The rapid development of noisy intermediate-scale quantum (NISQ) devices has raised the question of whether or not these devices will find commercial use. Unfortunately, a major shortcoming of many proposed NISQ-amenable algorithms, such as the variational quantum eigensolver (VQE), is coming into view: the algorithms require too many independent quantum measurements to solve practical problems in a reasonable amount of time. This motivates the central question of our work: how might we speed up such algorithms in spite of the impact of error on NISQ computations? We demonstrate on quantum har…
The Variational Quantum Eigensolver (VQE) is a promising candidate for quantum applications on near-term Noisy Intermediate-Scale Quantum (NISQ) computers. Despite a lot of empirical studies and recent progress in theoretical understanding of VQE's optimization landscape, the convergence for optimizing VQE is far less understood. We provide the first rigorous analysis of the convergence of VQEs in the over-parameterization regime. By connecting the training dynamics with the Riemannian Gradient Flow on the unit-sphere, we establish a threshold on the sufficient number of parameters for efficie…
We propose a variational quantum eigensolver (VQE) algorithm that uses a fault-tolerant gate-set, and is hence suitable for implementation on a future error-corrected quantum computer. VQE quantum circuits are typically designed for near-term, noisy quantum devices and have continuously parameterized rotation gates as the central building block. On the other hand, a fault-tolerant quantum computer can only implement a discrete set of logical gates, such as the so-called Clifford+T gates. We show that the energy minimization of VQE can be performed with such a fault-tolerant discrete gate-set, …
