Hybrid Quantum-classical Approach Research Articles

Reduced density matrix sampling: Self-consistent embedding and multiscale electronic structure on current generation quantum computers

We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum chemistry and condensed matter physics. In both of these contexts, a strongly correlated quantum region of the extended system is isolated and self-consistently coupled to its environment via the sampling of reduced density matrices. We analyze the viability of current generation quantum devices to provide the required fidelity of these objects for a robust and efficient optimization of this subspace. We show that with a simple error mitigation strategy and optimization of compact tensor product bases to minimize the number of terms to sample, these self-consistent algorithms are indeed highly robust, even in the presence of significant noises on quantum hardware. Furthermore, we demonstrate the use of these density matrices for the sampling of non-energetic properties, including dipole moments and Fermi liquid parameters in condensed phase systems, achieving a reliable accuracy with sparse sampling. It appears that uncertainties derived from the iterative optimization of these subspaces is smaller than variances in the energy for a single subspace optimization with current quantum hardware. This boosts the prospect for routine self-consistency to improve the choice of correlated subspaces in hybrid quantum-classical approaches to electronic structure for large systems in this multiscale fashion.

Quantum simulation of nuclear Hamiltonian with a generalized transformation for Gray code encoding

We present the quantum simulation of the deuteron to calculate its binding energy using the variational quantum eigensolver, which is based on a hybrid quantum-classical approach. Apart from a commonly used Hamiltonian derived from pionless effective field theory, we consider the interaction which can be easily studied with conventional classical methods but the corresponding operator leading to nonzero off-tridiagonal matrix elements. To map the many-body basis states on the qubit states, three encodings are explored, namely, one-hot, Bravyi-Kitaev, and the Gray code. We perform a generalized transformation for many-body operators in Gray code encoding, and simulate the Hamiltonians with nonzero off-tridiagonal matrix elements. Furthermore, the analyses of the relative efficiency of all encodings and corresponding transformations are carried out using the noise model of a real IBM quantum device. We demonstrate that the Gray code is more efficient for a large basis, irrespective of the form of potential and the presence of hardware noise.

A Hybrid Quantum-Classical Approach to Solving Scheduling Problems

An effective approach to solving complex problems is to decompose them and integrate dedicated solvers for those subproblems. We introduce a hybrid decomposition that incorporates: (1) a quantum annealer that samples from the configuration space of a relaxed problem to obtain strong candidate solutions, and (2) a classical processor that maintains a global search tree and enforces constraints on the relaxed components of the problem. Our framework is the first to use quantum annealing as part of a complete search. We consider variants of our approach with differing amounts of guidance from the quantum annealer. We empirically test our algorithm and compare the variants on problems from three scheduling domains: graph-coloring-type scheduling, simplified Mars Lander task scheduling, and airport runway scheduling. While we were only able to test on problems of small sizes, due to the limitation of currently available quantum annealing hardware, the empirical results show that results obtained from the quantum annealer can be used for more effective search node pruning and to improve node selection heuristics when compared to a standard classical approach.

Variational preparation of finite-temperature states on a quantum computer

The preparation of thermal equilibrium states is important for the simulation of condensed matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators and demonstrate this technique experimentally using a gate-based quantum processor. Our method targets the generation of thermofield double states using a hybrid quantum-classical variational approach motivated by quantum-approximate optimization algorithms, without prior calculation of optimal variational parameters by numerical simulation. The fidelity of generated states to the thermal-equilibrium state smoothly varies from 99 to 75% between infinite and near-zero simulated temperature, in quantitative agreement with numerical simulations of the noisy quantum processor with error parameters drawn from experiment.

Electrolyte-Guided Design of Electroreductive CO Coupling on Copper Surfaces

Engineering the interfacial distribution of electrolytic ions can aid in modulating the electrocatalyst performance and efficiency. Using a hybrid quantum-classical modeling approach, we describe how predictive tuning of the solution microenvironment on copper can enhance the efficiency of CO2 reduction (CO2R) to C2 products. We elucidate how competing electrolyte constituents in mixed electrolyte solutions stimulate restructuring of the electrochemical double layer (EDL) and stabilize the OCCO* dimer (* denotes surface adsorbed), with predictions validated in flow reactors using copper gas diffusion electrodes (Cu-GDEs). Our findings highlight how molecular-scale electrolyte engineering with informed models of the EDL can be leveraged to tailor CO2R activity and selectivity toward C2 products.

Dimensional Expressivity Analysis of Parametric Quantum Circuits

Parametric quantum circuits play a crucial role in the performance of many variational quantum algorithms. To successfully implement such algorithms, one must design efficient quantum circuits that sufficiently approximate the solution space while maintaining a low parameter count and circuit depth. In this paper, develop a method to analyze the dimensional expressivity of parametric quantum circuits. Our technique allows for identifying superfluous parameters in the circuit layout and for obtaining a maximally expressive ansatz with a minimum number of parameters. Using a hybrid quantum-classical approach, we show how to efficiently implement the expressivity analysis using quantum hardware, and we provide a proof of principle demonstration of this procedure on IBM's quantum hardware. We also discuss the effect of symmetries and demonstrate how to incorporate or remove symmetries from the parametrized ansatz.

Hybrid quantum-classical approach to enhanced quantum metrology

Quantum metrology plays a fundamental role in many scientific areas. However, the complexity of engineering entangled probes and the external noise raise technological barriers for realizing the expected precision of the to-be-estimated parameter with given resources. Here, we address this problem by introducing adjustable controls into the encoding process and then utilizing a hybrid quantum-classical approach to automatically optimize the controls online. Our scheme does not require any complex or intractable off-line design, and it can inherently correct certain unitary errors during the learning procedure. We also report the first experimental demonstration of this promising scheme for the task of finding optimal probes for frequency estimation on a nuclear magnetic resonance (NMR) processor. The proposed scheme paves the way to experimentally auto-search optimal protocol for improving the metrology precision.

Energy-Efficient Cluster Head Selection via Quantum Approximate Optimization

This paper proposes an energy-efficient cluster head selection method in the wireless ad hoc network by using a hybrid quantum-classical approach. The wireless ad hoc network is divided into several clusters via cluster head selection, and the performance of the network topology depends on the distribution of these clusters. For an energy-efficient network topology, none of the selected cluster heads should be neighbors. In addition, all the selected cluster heads should have high energy-consumption efficiency. Accordingly, an energy-efficient cluster head selection policy can be defined as a maximum weight independent set (MWIS) formulation. The cluster head selection policy formulated with MWIS is solved by using the quantum approximate optimization algorithm (QAOA), which is a hybrid quantum-classical algorithm. The accuracy of the proposed energy-efficient cluster head selection via QAOA is verified via simulations.

A Hybrid Quantum-Classical Approach to Mitigating Measurement Errors in Quantum Algorithms

When noisy intermediate scalable quantum (NISQ) devices are applied in information processing, all of the stages through preparation, manipulation, and measurement of multipartite qubit states contain various types of noise that are generally hard to be verified in practice. In this work, we present a scheme to deal with unknown quantum noise and show that it can be used to mitigate errors in measurement readout with NISQ devices. Quantum detector tomography that identifies a type of noise in a measurement can be circumvented. The scheme applies single-qubit operations only, that are with relatively higher precision than measurement readout or two-qubit gates. A classical post-processing is then performed with measurement outcomes. The scheme is implemented in quantum algorithms with NISQ devices: the Bernstein-Vazirani algorithm and a quantum amplitude estimation algorithm in IBMQ yorktown and IBMQ essex. The enhancement in the statistics of the measurement outcomes is presented for both of the algorithms with NISQ devices.

Hybrid Helmholtz machines: a gate-based quantum circuit implementation

Quantum machine learning has the potential to overcome problems that current classical machine learning algorithms face, such as large data requirements or long learning times. Sampling is one of the aspects of classical machine learning that might benefit from quantum machine learning, as quantum computers intrinsically excel at sampling. Current hybrid quantum-classical implementations provide ways to already use near-term quantum computers for practical applications. By expanding the horizon on hybrid quantum-classical approaches, this work proposes the first implementation of a gated quantum-classical hybrid Helmholtz machine, a gate-based quantum circuit approximation of a neural network for unsupervised tasks. Our approach focuses on parameterized shallow quantum circuits and effectively implements an approximate Bayesian network, overcoming the exponential complexity of exact networks. In addition, a new balanced cost function is introduced, preventing the need of millions of training samples. Using a bars and stripes data set, the model, implemented on the Quantum Inspire platform, is shown to outperform classical Helmholtz machines in terms of the Kullback–Leibler divergence.

Nonunitary Operations for Ground-State Calculations in Near-Term Quantum Computers.

We introduce a quantum MonteCarlo inspired reweighting scheme to accurately compute energies from optimally short quantum circuits. This effectively hybrid quantum-classical approach features both entanglement provided by a short quantum circuit, and the presence of an effective nonunitary operator at the same time. The functional form of this projector is borrowed from classical computation and is able to filter out high-energy components generated by a suboptimal variational quantum heuristic Ansatz. The accuracy of this approach is demonstrated numerically in finding energies of entangled ground states of many-body lattice models. We demonstrate a practical implementation on IBM quantum hardware up to an 8-qubit circuit.

Polarizable embedding for simulating redox potentials of biomolecules.

Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational characterization of redox events is therefore highly desirable for enriching our knowledge on mechanistic features of biological redox-active macromolecules. Here, we present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters. Environment (protein and the solvent) polarization is shown to be crucial for accurate estimates of the redox potential: hybrid quantum-classical results with and without account for environment polarization differ by 1.4 V. Long-range electrostatic interactions are shown to contribute significantly to the computed redox potential value even at the distances far beyond the protein outer surface. The approach is tested on simulating reduction potential of cryptochrome 1 protein from Arabidopsis thaliana. The theoretical estimate (0.07 V) of the midpoint reduction potential is in good agreement with available experimental data (-0.15 V).

Gradient-based closed-loop quantum optimal control in a solid-state two-qubit system

Quantum optimal control can play a crucial role to realize a set of universal quantum logic gates with error rates below the threshold required for fault-tolerance. Open-loop quantum optimal control relies on accurate modeling of the quantum system under control, and does not scale efficiently with system size. These problems can be avoided in closed-loop quantum optimal control, which utilizes feedback from the system to improve control fidelity. In this paper, two gradient-based closed-loop quantum optimal control algorithms, the hybrid quantum-classical approach (HQCA) described in [Phys. Rev. Lett. 118, 150503 (2017)] and the finite-difference (FD) method, are experimentally investigated and compared to the open-loop quantum optimal control utilizing the gradient ascent method. We employ a solid-state ensemble of coupled electron-nuclear spins serving as a two-qubit system. Specific single-qubit and two-qubit state preparation gates are optimized using the closed-loop and open-loop methods. The experimental results demonstrate the implemented closed-loop quantum control outperforms the open-loop control in our system. Furthermore, simulations reveal that HQCA is more robust than the FD method to gradient noise which originates from measurement noise in this experimental setting. On the other hand, the FD method is more robust to control field distortions coming from non-ideal hardware

Potential of quantum computing for drug discovery

Quantum computing has rapidly advanced in recent years due to substantial development in both hardware and algorithms. These advances are carrying quantum computers closer to their impending commercial utility. Drug discovery is a promising area of application that will find a number of uses for these new machines. As a prominent example, quantum simulation will enable faster and more accurate characterizations of molecular systems than existing quantum chemistry methods. Furthermore, algorithmic developments in quantum machine learning offer interesting alternatives to classical machine learning techniques, which may also be useful for the biochemical efforts involved in early phases of drug discovery. Meanwhile, quantum hardware is scaling up rapidly into a regime where an exact simulation is difficult even using the world’s largest supercomputers. We review how these recent advances can shift the paradigm with which one thinks about drug discovery, focusing on both the promises and caveats associated with each development. In particular, we highlight how hybrid quantum-classical approaches to quantum simulation and quantum machine learning could yield substantial progress using noisy-intermediate scale quantum devices, whereas fault-tolerant, error-corrected quantum computers are still in their development phase.

Hybrid quantum-classical modeling of quantum dot devices

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semi-classical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: It enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non-)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.

Hybrid Quantum-Classical Approach to Quantum Optimal Control.

A central challenge in quantum computing is to identify more computational problems for which utilization of quantum resources can offer significant speedup. Here, we propose a hybrid quantum-classical scheme to tackle the quantum optimal control problem. We show that the most computationally demanding part of gradient-based algorithms, namely, computing the fitness function and its gradient for a control input, can be accomplished by the process of evolution and measurement on a quantum simulator. By posing queries to and receiving answers from the quantum simulator, classical computing devices update the control parameters until an optimal control solution is found. To demonstrate the quantum-classical scheme in experiment, we use a seven-qubit nuclear magnetic resonance system, on which we have succeeded in optimizing state preparation without involving classical computation of the large Hilbert space evolution.

Hybrid quantum-classical hierarchy for mitigation of decoherence and determination of excited states

Using quantum devices supported by classical computational resources is a promising approach to quantum-enabled computation. One example of such a hybrid quantum-classical approach is the variational quantum eigensolver (VQE) built to utilize quantum resources for the solution of eigenvalue problems and optimizations with minimal coherence time requirements by leveraging classical computational resources. These algorithms have been placed among the candidates for first to achieve supremacy over classical computation. Here, we provide evidence for the conjecture that variational approaches can automatically suppress even non-systematic decoherence errors by introducing an exactly solvable channel model of variational state preparation. Moreover, we show how variational quantum-classical approaches fit in a more general hierarchy of measurement and classical computation that allows one to obtain increasingly accurate solutions with additional classical resources. We demonstrate numerically on a sample electronic system that this method both allows for the accurate determination of excited electronic states as well as reduces the impact of decoherence, without using any additional quantum coherence time or formal error correction codes.

Hybrid Quantum-Classical Approach to Correlated Materials

Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure problems and idealized model Hamiltonians, the highly relevant problem of directly solving a complex correlated material appears to require a prohibitive amount of resources. Here, we show that by using a hybrid quantum-classical algorithm that incorporates the power of a small quantum computer into a framework of classical embedding algorithms, the electronic structure of complex correlated materials can be efficiently tackled using a quantum computer. In our approach, the quantum computer solves a small effective quantum impurity problem that is self-consistently determined via a feedback loop between the quantum and classical computation. Use of a quantum computer enables much larger and more accurate simulations than with any known classical algorithm, and will allow many open questions in quantum materials to be resolved once a small quantum computer with around one hundred logical qubits becomes available.

Al3+ induced planarization, conformational arrest and metallochromic shift in a pyrimidine dione dye: insight from integrated hybrid quantum–classical calculations

In order to explore the possibilities of simulating metallochromism by modern molecular modeling, we apply a sequential hybrid quantum-classical approach to a prototype metallochromic system-the Al(3+) ion and pyrimidinedione (PY) dye complex. The complex shows several structural features with relevance for the metallochromism: the PY dye exhibits conformers with dynamical transitions between twisted structures, which are inhibited by the addition of the metal ion leading to planarization and a conformational arrest: the Al(3+) ion behaves like a structure-modifier for both intra and intermolecular degrees of freedom and with respect to the intermolecular solvation shell structure. The sequential approach that we have employed uses DFT/MM molecular dynamics for structure modeling and TDDFT/PCM for property modeling. The computed metallochromic shift between PY and the Al(PY)(3+) complex in DMSO solvent is obtained in excellent agreement with experiment. The results infer optimism for future use of such modeling techniques to design metallochromic indicators.

Hybrid quantum-classical approach for atomistic simulation of metallic systems

The learn-on-the-fly (LOTF) method [G. Cs\`anyi et al., Phys. Rev. Lett. 93, 175503 (2004)] serves to seamlessly embed quantum-mechanical computations within a molecular-dynamics framework by continual local retuning of the potential's parameters so that it reproduces the quantum-mechanical forces. In its current formulation, it is suitable for systems where the interaction is short-ranged, such as covalently bonded semiconductors. We propose a substantial extension of the LOTF scheme to metallic systems, where the interaction range is longer and the many-body nature of the potential prevents a straightforward application of the original LOTF technique. We propose to realize the force optimization stage in a divide-and-conquer fashion and give detailed analysis of the difficulties encountered and the means to overcome them. We show how the technique, which we have termed divide and conquer learn-on-the-fly, can be parallelized to utilize several tens of processors. Finally, we present the results of an application of the proposed scheme (utilizing tight binding for the quantum-mechanical part) to nanoindentation and nanoscratching of single-crystal Cu.