Variational Quantum Eigensolver Research Articles

A qubit-efficient variational selected configuration-interaction method

Abstract Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that tackles the molecular groundstate problem and is regarded as one of the flagships of quantum computing. Yet, to date, only very small molecules were computed via VQE, due to high noise levels in current quantum devices. Here we present an alternative variational quantum scheme that requires significantly less qubits than VQE. The reduction in the qubit number allows for shallower circuits to be sufficient, rendering the method more resistant to noise. The proposed algorithm, termed variational quantum selected-configuration-interaction (VQ-SCI), is based on: (a) representing the target groundstate as a superposition of Slater determinant configurations, encoded directly upon the quantum computational basis states; and (b) selecting a-priory only the most dominant configurations. This is demonstrated through a set of groundstate calculations of the H2, LiH, BeH2, H2O, NH3 and C2H4 molecules in the sto-3g basis set, performed on IBM quantum devices. We show that the VQ-SCI reaches the full configuration interaction energy within chemical accuracy using the lowest number of qubits reported to date. Moreover, when the SCI matrix is generated ‘on the fly’, the VQ-SCI requires exponentially less memory than classical SCI methods. This offers a potential remedy to a severe memory bottleneck problem in classical SCI calculations. Finally, the proposed scheme is general and can be straightforwardly applied for finding the groundstate of any Hermitian matrix, outside the chemical context.

A circuit-generated quantum subspace algorithm for the variational quantum eigensolver.

Recent research has shown that wavefunction evolution in real and imaginary time can generate quantum subspaces with significant utility for obtaining accurate ground state energies. Inspired by these methods, we propose combining quantum subspace techniques with the variational quantum eigensolver (VQE). In our approach, the parameterized quantum circuit is divided into a series of smaller subcircuits. The sequential application of these subcircuits to an initial state generates a set of wavefunctions that we use as a quantum subspace to obtain high-accuracy groundstate energies. We call this technique the circuit subspace variational quantum eigensolver (CSVQE) algorithm. By benchmarking CSVQE on a range of quantum chemistry problems, we show that it can achieve significant error reduction in the best case compared to conventional VQE, particularly for poorly optimized circuits, greatly improving convergence rates. Furthermore, we demonstrate that when applied to circuits trapped at local minima, CSVQE can produce energies close to the global minimum of the energy landscape, making it a potentially powerful tool for diagnosing local minima.

A computational study and analysis of Variational Quantum Eigensolver over multiple parameters for molecules and ions

AbstractMaterial discovery is a phenomenon practiced since the evolution of the world. The discovery of materials has led to significant development in varied fields such as Science, Engineering and Technology. Computationally simulating molecules has been an area of interest in the industry as well as academia. However, simulating large molecules can be computationally expensive in terms of computing power and complexity. Quantum computing is a recent development that can improve the efficiency in predicting properties of atoms and molecules which will be useful for material design. The Variational Quantum Eigensolver (VQE) is one such quantum algorithm used to calculate the ground state energy of molecules or ions. In this study, we have done a comparative analysis of the parameters that constitute the VQE algorithm. This includes components such as basis, qubit mapping, ansatz, and optimizers used. We have also developed a database consisting of 79 single atoms and their variations of oxidation states and 33 molecules with the data of their Hamiltonian and ground state energy and dipole moment.

Qudit-based variational quantum eigensolver using photonic orbital angular momentum states.

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.

OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices

Abstract The Variational Quantum Eigensolver (VQE) is one of the most promising and widely used algorithms for exploiting the capabilities of current Noisy Intermediate-Scale Quantum (NISQ) devices. However, VQE algorithms suffer from a plethora of issues, such as barren plateaus, local minima, quantum hardware noise, and limited qubit connectivity, thus posing challenges for their successful deployment on hardware and simulators. In this work, we propose a VQE optimization strategy that builds upon recent advances in the literature, and exhibits very shallow circuit depths when applied to the specific system of interest, namely a model Hamiltonian representing a cuprate superconductor. These features make our approach a favorable candidate for generating good ground state approximations on current NISQ devices. Our findings illustrate the potential of VQE algorithmic development for leveraging the full capabilities of NISQ devices.

Towards determining the presence of barren plateaus in some chemically inspired variational quantum algorithms

In quantum chemistry, the variational quantum eigensolver (VQE) is a promising algorithm for molecular simulations on near-term quantum computers. However, VQEs using hardware-efficient circuits face scaling challenges due to the barren plateau problem. This raises the question of whether chemically inspired circuits from unitary coupled cluster (UCC) methods can avoid this issue. Here we provide theoretical evidence indicating they may not. By examining alternated dUCC ansätzes and relaxed Trotterized UCC ansätzes, we find that in the infinite depth limit, a separation occurs between particle-hole one- and two-body unitary operators. While one-body terms yield a polynomially concentrated energy landscape, adding two-body terms leads to exponential concentration. Numerical simulations support these findings, suggesting that popular 1-step Trotterized unitary coupled-cluster with singles and doubles (UCCSD) ansätze may not scale. Our results emphasize the link between trainability and circuit expressiveness, raising doubts about VQEs’ ability to surpass classical methods.

Simulating adiabatic quantum computing with parameterized quantum circuits

Abstract Adiabatic quantum computing is a universal model for quantum computing whose implementation using a gate-based quantum computer requires depths that are unreachable in the early fault-tolerant era. To mitigate the limitations of near-term devices, a number of hybrid approaches have been pursued in which a parameterized quantum circuit prepares and measures quantum states and a classical optimization algorithm minimizes an objective function that encompasses the solution to the problem of interest. In this work, we propose a different approach starting by analyzing how a small perturbation of a Hamiltonian affects the parameters that minimize the energy within a family of parameterized quantum states. We derive a set of equations that allow us to compute the new minimum by solving a constrained linear system of equations that is obtained from measuring a series of observables on the unperturbed system. We then propose a discrete version of adiabatic quantum computing that can be implemented in a near-term device while at the same time is insensitive to the initialization of the parameters and to other limitations hindered in the optimization part of variational quantum algorithms. We compare our proposed algorithm with the variational quantum eigensolver on two classical optimization problems, namely MaxCut and number partitioning, and on a quantum-spin configuration problem, the transverse-field ising chain model, and confirm that our approach demonstrates superior performance.

Mapping quantum circuits to shallow-depth measurement patterns based on graph states

Abstract The paradigm of measurement-based quantum computing (MBQC) starts from a highly entangled resource state on which unitary operations are executed through adaptive measurements and corrections ensuring determinism. This is set in contrast to the more common quantum circuit model, in which unitary operations are directly implemented through quantum gates prior to final measurements. In this work, we incorporate concepts from MBQC into the circuit model to create a hybrid simulation technique, permitting us to split any quantum circuit into a classically efficiently simulatable Clifford-part and a second part consisting of a stabilizer state and local (adaptive) measurement instructions—a so-called standard form—which is executed on a quantum computer. We further process the stabilizer state with the graph state formalism, thus, enabling a significant decrease in circuit depth for certain applications. We show that groups of mutually-commuting operators can be implemented using fully-parallel, i.e. non-adaptive, measurements within our protocol. In addition, we discuss how groups of mutually commuting observables can be simulatenously measured by adjusting the resource state, rather than performing a costly basis transformation prior to the measurement as it is done in the circuit model. Finally, we demonstrate the utility of our technique on two examples of high practical relevance—the Quantum Approximate Optimization Algorithm and the Variational Quantum Eigensolver (VQE) for the ground-state energy estimation of the water molecule. For the VQE, we find a reduction of the depth by a factor of 4 to 5 using measurement patterns vs. the standard circuit model. At the same time, since we incorporate the simultaneous measurements, our patterns allow us to save shots by a factor of at least 3.5 compared to measuring Pauli strings individually in the circuit model.

Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations.

Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate-scale quantum (NISQ) devices. While ground states of small molecular systems are typically explored using hybrid variational algorithms like the variational quantum eigensolver (VQE), the study of excited states has received much less attention, partly due to the absence of efficient algorithms. In this work, we introduce the subspace search quantum imaginary time evolution (SSQITE) method, which calculates excited states using quantum devices by integrating key elements of the subspace search variational quantum eigensolver (SSVQE) and the variational quantum imaginary time evolution (VarQITE) method. The effectiveness of SSQITE is demonstrated through calculations of low-lying excited states of benchmark model systems including H2 and LiH molecules. A toy Hamiltonian is also employed to demonstrate that the robustness of VarQITE in avoiding local minima extends to its use in excited state algorithms. With this robustness in avoiding local minima, SSQITE shows promise for advancing quantum computations of excited states across a wide range of applications.

Quantum Information Driven Ansatz (QIDA): Shallow-Depth Empirical Quantum Circuits from Quantum Chemistry.

Hardware-efficient empirical variational ansätze for Variational Quantum Eigensolver (VQE) simulations of quantum chemistry often lack a direct connection to classical quantum chemistry methods. In this work, we propose a method to bridge this gap by introducing a novel approach to constructing a starting point for variational quantum circuits, leveraging quantum mutual information from classical quantum chemistry states to design simple yet effective heuristic ansätze with a topology reflecting the molecular system's correlations. As a first step, we make use of quantum chemistry calculations, such as Mo̷ller-Plesset (MP2) perturbation theory, to initially provide approximate Natural Orbitals, which have been shown to be the best candidate one-electron basis for developing compact empirical wave functions.1 Second, we evaluate the quantum mutual information matrix, which provides insights about the main correlations between qubits of the quantum circuit, and enables a direct design of entangling blocks for the circuit. The resulting ansatz is then used with a VQE to obtain a short-depth variational ground state of the electronic Hamiltonian. To validate our approach, we perform a comprehensive statistical analysis through simulations of various molecular systems (H2, LiH, H2O) and apply it to the more complex NH3 molecule. The reported results demonstrate that the proposed methodology gives rise to highly effective ansätze, outperforming the standard empirical ladder-entangler ansatz. Overall, our approach can be used as an effective state preparation, providing a promising route for designing efficient variational quantum circuits for large molecular systems.

The Localized Active Space Method with Unitary Selective Coupled Cluster.

We introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method, LAS-USCCSD first performs a classical LASSCF calculation, then selectively identifies the most important parameters (cluster amplitudes used to build the multireference UCC ansatz) for restoring interfragment interaction energy using this reduced set of parameters with the variational quantum eigensolver method. We benchmark LAS-USCCSD against LAS-UCCSD by calculating the total energies of (H2)2, (H2)4, and trans-butadiene, and the magnetic coupling constant for a bimetallic compound [Cr2(OH)3(NH3)6]3+. For these systems, we find that LAS-USCCSD reduces the number of required parameters and thus the circuit depth by at least 1 order of magnitude, an aspect which is important for the practical implementation of multireference hybrid quantum-classical algorithms like LAS-UCCSD on near-term quantum computers.

Quantum subspace expansion in the presence of hardware noise

Finding ground state energies on current quantum processing units (QPUs) using algorithms such as the variational quantum eigensolver (VQE) continues to pose challenges. Hardware noise severely affects both the expressivity and trainability of parameterized quantum circuits, limiting them to shallow depths in practice. Here, we demonstrate that both issues can be addressed by synergistically integrating VQE with a quantum subspace expansion, allowing for an optimal balance between quantum and classical computing capabilities and costs. We perform a systematic benchmark analysis of the iterative quantum-assisted eigensolver in the presence of hardware noise. We determine ground state energies of 1D and 2D mixed-field Ising spin models on noisy simulators and the IBM QPUs ibmq_quito (5 qubits) and ibmq_guadalupe (16 qubits). To maximize accuracy, we propose a suitable criterion to select the subspace basis vectors according to the trace of the noisy overlap matrix. Finally, we show how to systematically approach the exact solution by performing controlled quantum error mitigation based on probabilistic error reduction on the noisy backend fake_guadalupe.

Low depth virtual distillation of quantum circuits by deterministic circuit decomposition

Virtual distillation using measurements of multiple copies of a quantum circuit have recently been proposed as a method of noise mitigation of expectation values. Circuit decompositions known as B gates were found only for 1-local Hamiltonians, however practical problems for chemistry require n-local Hamiltonians, which cannot be corrected with B gates. We discover low depth circuit decompositions for expectation values for n-local Pauli strings by combining multiple projections to recover the correct measurement statistics or expectation values. Our method adds linear entangling gates with the number of qubits, but it requires extra measurements. Furthermore, in applications to find ground states such as the variational quantum eigensolver (VQE) algorithm, the variational principle is required which states that the energy cannot go below the ground-state energy. We find that the variational principle is violated when using B gates and is preserved if we use our low depth decomposition on all expectation values. We perform a demonstration on real devices, and we show that our decomposition can mitigate real experimental noise in VQE for the H2 molecule with a two-qubit tapered mapping, H3 with three qubits, and H2 with four qubits. Our decomposition provides a way to perform duplicate circuit virtual distillation on real devices at significantly lower depth and for arbitrary observables. Published by the American Physical Society 2024

Estimating Molecular Thermal Averages with the Quantum Equation of Motion and Informationally Complete Measurements.

By leveraging the Variational Quantum Eigensolver (VQE), the "quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near-term quantum computers and has been used extensively to estimate molecular excited states. Here, we explore a novel application of this method, employing it to compute thermal averages of quantum systems, specifically molecules like ethylene and butadiene. A drawback of qEOM is that it requires measuring the expectation values of a large number of observables on the ground state of the system, and the number of necessary measurements can become a bottleneck of the method. In this work, we focus on measurements through informationally complete positive operator-valued measures (IC-POVMs) to achieve a reduction in the measurement overheads by estimating different observables of interest through the measurement of a single set of POVMs. We show with numerical simulations that the qEOM combined with IC-POVM measurements ensures satisfactory accuracy in the reconstruction of the thermal state with a reasonable number of shots.

Solving constrained optimization problems via the variational quantum eigensolver with constraints

Solving constrained optimization problems via the variational quantum eigensolver with constraints

Estimating Bethe roots with VQE

Abstract Bethe equations, whose solutions determine exact eigenvalues and eigenstates of corresponding integrable Hamiltonians, are generally hard to solve. We implement a Variational Quantum Eigensolver approach to estimating Bethe roots of the spin-1/2 XXZ quantum spin chain, by using Bethe states as trial states, and treating Bethe roots as variational parameters. In numerical simulations of systems of size up to 6, we obtain estimates for Bethe roots corresponding to both ground states and excited states with up to 5 down-spins, for both the closed and open XXZ chains. This approach is not limited to real Bethe roots.

The quantum Ising model for perfect matching and solving it with variational quantum eigensolver

The quantum Ising model for perfect matching and solving it with variational quantum eigensolver

Construction of Antisymmetric Variational Quantum States with Real Space Representation.

Electronic state calculations using quantum computers are mostly based on the second quantized formulation, which is suitable for qubit representation. Another way to describe electronic states on a quantum computer is based on the first quantized formulation, which is expected to achieve smaller scaling with respect to the number of basis functions than the second quantized formulation. Among basis functions, a real space basis is an attractive option for quantum dynamics simulations in the fault-tolerant quantum computation (FTQC) era. A major difficulty in the first quantized algorithm with a real space basis is state preparation for many-body electronic systems. This difficulty stems from the antisymmetry of electrons, and it is not straightforward to construct antisymmetric quantum states on a quantum circuit. In this study, we provide a design principle for constructing variational quantum circuits to prepare an antisymmetric quantum state. The proposed circuit generates the superposition of exponentially many Slater determinants, that is, multiconfiguration state, which provides a systematic approach to approximating the exact ground state. We performed the variational quantum eigensolver (VQE) to obtain the ground state of a one-dimensional hydrogen molecular system. As a result, the proposed circuit well reproduced the exact antisymmetric ground state and its energy, whereas the conventional variational circuit yielded neither the antisymmetric nor the symmetric state. Furthermore, we analyzed the many-body wave functions based on the quantum information theory, which illustrated the relation between the electron correlation and the quantum entanglement.

Quantum annealer accelerates the variational quantum eigensolver in a triple-hybrid algorithm

Hybrid algorithms that combine quantum and classical resources have become commonplace in quantum computing. The variational quantum eigensolver (VQE) is routinely used to solve prototype problems. Currently, hybrid algorithms use no more than one kind of quantum computer connected to a classical computer. In this work, a novel triple-hybrid algorithm combines the effective use of a classical computer, a gate-based quantum computer, and a quantum annealer. The solution of a graph coloring problem found using a quantum annealer reduces the resources needed from a gate-based quantum computer to accelerate VQE by allowing simultaneous measurements within commuting groups of Pauli operators. We experimentally validate our algorithm by evaluating the ground state energy of H2 using different IBM Q devices and the DWave Advantage system requiring only half the resources of standard VQE. Other larger problems we consider exhibit even more significant VQE acceleration. Several examples of algorithms are provided to further motivate a new field of multi-hybrid algorithms that leverage different kinds of quantum computers to gain performance improvements.

Quantum Algorithms for optimizing problems

Quantum computing is quickly becoming a field that can change the game. It can completely change how businesses solve optimisation problems. We will be looking at three different quantum algorithms in great detail: the Quantum Approximate Optimisation Algorithm (QAOA), the Variational Quantum Eigensolver (VQE), and Grover's Algorithm. We look into how these algorithms work on the inside, how they compare to more traditional methods, and how they might be used in areas like energy, banking, and logistics. The piece then talks about current research projects that are trying to fix the technical issues and hardware limits of quantum technology. In the end, we look ahead to possible future developments that might help solve optimisation problems, such as better quantum gear and more complex quantum algorithms. By combining what has already been written with what is new, this study aims to shed light on how quantum computing could help solve tough optimisation problems and spark new ideas.