Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Quantum Optimization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Equivalence of quantum barren plateaus to cost concentration and narrow gorges

Optimizing parameterized quantum circuits (PQCs) is the leading approach to make use of near-term quantum computers. However, very little is known about the cost function landscape for PQCs, which hinders progress towards quantum-aware optimizers. In this work, we investigate the connection between three different landscape features that have been observed for PQCs: (1) exponentially vanishing gradients (called barren plateaus (BPs)), (2) exponential cost concentration about the mean, and (3) the exponential narrowness of minima (called narrow gorges). Here we analytically prove that these three phenomena occur together, i.e., when one occurs then so do the other two. A key implication of this result is that one can numerically diagnose BPs via cost differences rather than via the computationally more expensive gradients. More broadly, our work shows that quantum mechanics rules out certain cost landscapes (which otherwise would be mathematically possible), and hence our results could be interesting from a quantum foundations perspective.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimized low-depth quantum circuits for molecular electronic structure using a separable-pair approximation

We present a classically tractable model that leads to optimized low-depth quantum circuits leveraging separable-pair approximations. The obtained circuits are well suited as a baseline circuit for emerging quantum hardware and can, in the long term, provide significantly improved initial states for quantum algorithms. The associated wave functions can be represented with linear memory requirement, which allows classical optimization of the circuits and naturally defines a minimum benchmark for quantum algorithms. In this work we employ directly determined pair-natural orbitals within a basis-set-free approach. This leads to accurate representation of the one- and many-body parts for weakly correlated systems and we explicitly illustrate how the model can be integrated into other quantum algorithms for stronger correlated systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

QAOAKit: A Toolkit for Reproducible Study, Application, and Verification of the QAOA

Understanding the best known parameters, performance, and systematic behavior of the Quantum Approximate Optimization Algorithm (QAOA) remain open research questions, even as the algorithm gains popularity. We introduce QAOAKit, a Python toolkit for the QAOA built for exploratory research. QAOAKit is a unified repository of preoptimized QAOA parameters and circuit generators for common quantum simulation frameworks. We combine, standardize, and cross-validate previously known parameters for the MaxCut problem, and incorporate this into QAOAKit. We also build conversion tools to use these parameters as inputs in several quantum simulation frameworks that can be used to reproduce, compare, and extend known results from various sources in the literature. We describe QAOAKit and provide examples of how it can be used to reproduce research results and tackle open problems in quantum optimization.

Shaydulin, Ruslan↗
DOE OSTI2016

Time-optimal excitation of maximum quantum coherence: Physical limits and pulse sequences

Here we study the optimum efficiency of the excitation of maximum quantum (MaxQ) coherence using analytical and numerical methods based on optimal control theory. The theoretical limit of the achievable MaxQ amplitude and the minimum time to achieve this limit are explored for a set of model systems consisting of up to five coupled spins. In addition to arbitrary pulse shapes, two simple pulse sequence families of practical interest are considered in the optimizations. Compared to conventional approaches, substantial gains were found both in terms of the achieved MaxQ amplitude and in pulse sequence durations. For a model system, theoretically predicted gains of a factor of three compared to the conventional pulse sequence were experimentally demonstrated. Motivated by the numerical results, also two novel analytical transfer schemes were found: Compared to conventional approaches based on non-selective pulses and delays, double-quantum coherence in two-spin systems can be created twice as fast using isotropic mixing and hard spin-selective pulses. Also it is proved that in a chain of three weakly coupled spins with the same coupling constants, triple-quantum coherence can be created in a time-optimal fashion using so-called geodesic pulses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

QCAD Simulation and Optimization of Semiconductor Double Quantum Dots

We present the Quantum Computer Aided Design (QCAD) simulator that targets modeling quantum devices, particularly silicon double quantum dots (DQDs) developed for quantum qubits. The simulator has three differentiating features: (i) its core contains nonlinear Poisson, effective mass Schrodinger, and Configuration Interaction solvers that have massively parallel capability for high simulation throughput, and can be run individually or combined self-consistently for 1D/2D/3D quantum devices; (ii) the core solvers show superior convergence even at near-zero-Kelvin temperatures, which is critical for modeling quantum computing devices; (iii) it couples with an optimization engine Dakota that enables optimization of gate voltages in DQDs for multiple desired targets. The Poisson solver includes MaxwellBoltzmann and Fermi-Dirac statistics, supports Dirichlet, Neumann, interface charge, and Robin boundary conditions, and includes the effect of dopant incomplete ionization. The solver has shown robust nonlinear convergence even in the milli-Kelvin temperature range, and has been extensively used to quickly obtain the semiclassical electrostatic potential in DQD devices. The self-consistent Schrodinger-Poisson solver has achieved robust and monotonic convergence behavior for 1D/2D/3D quantum devices at very low temperatures by using a predictor-correct iteration scheme. The QCAD simulator enables the calculation of dot-to-gate capacitances, and comparison with experiment and between solvers. It is observed that computed capacitances are in the right ballpark when compared to experiment, and quantum confinement increases capacitance when the number of electrons is fixed in a quantum dot. In addition, the coupling of QCAD with Dakota allows to rapidly identify which device layouts are more likely leading to few-electron quantum dots. Very efficient QCAD simulations on a large number of fabricated and proposed Si DQDs have made it possible to provide fast feedback for design comparison and optimization.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Classical optimization with imaginary-time block encoding on quantum computers: The MaxCut problem

Optimization problems in finance, physics, and computer science are typically very hard to tackle in classical computing; quantum computing could help speed up computations and provide efficient methods for tackling large problems. Typically, to treat a problem with a quantum computer, the optimal solution is cast as the ground state of a diagonal Hamiltonian. Here, we develop a method, called imaginary-time evolution block encoding (ITE-BE), based on a recent imaginary-time algorithm, which requires no variational parameter optimization, as all parameters can be derived analytically from the target Hamiltonian. We also demonstrate that our method can be successfully combined with other quantum algorithms such as the quantum approximate optimization algorithm (QAOA). For illustration, here we study the MaxCut problem. We find that the QAOA ansatz increases the postselection success of ITE-BE, and shallow QAOA circuits, when boosted with ITE-BE, achieve better performance than deeper QAOA circuits. For the special case of the transverse initial state, we adapt our block-encoding scheme to allow for a deterministic application of the first layer of the circuit.

Zhong, Dawei [University of Southern California, L↗
DOE OSTI2022

ArQTiC: A Full-stack Software Package for Simulating Materials on Quantum Computers

ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional, time-dependent Heisenberg Hamiltonian. ArQTiC includes modules for generating quantum programs for real- and imaginary-time evolution, quantum circuit optimization, connection to various quantum backends via the cloud, and post-processing of quantum results. By enabling users to seamlessly design, execute, and analyze materials simulations on quantum computers, ArQTiC opens this field to a broader community of scientists from a wider range of scientific domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo

Optimization of atomic coordinates and lattice parameters remains a significant challenge to the wide use of stochastic electronic structure methods such as quantum Monte Carlo (QMC). Measurements of the forces and stress tensor by these methods contain statistical errors, challenging conventional gradient-based numerical optimization methods that assume deterministic results. Additionally, forces are not yet available for some methods, wavefunctions, and basis sets and when available may be expensive to compute to sufficiently high statistical accuracy near energy minima, where the energy surfaces are flat. Here, we explore the use of Gaussian process based techniques to sample the energy surfaces and reduce sensitivity to the statistical nature of the problem. We utilize Latin hypercube sampling, with the number of sampled energy points scaling quadratically with the number of optimized parameters. Furthermore, we show these techniques may be successfully applied to systems consisting of tens of parameters, demonstrating QMC optimization of a benzene molecule starting from a randomly perturbed, broken symmetry geometry.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Variational quantum reinforcement learning via evolutionary optimization

Abstract Recent advances in classical reinforcement learning (RL) and quantum computation point to a promising direction for performing RL on a quantum computer. However, potential applications in quantum RL are limited by the number of qubits available in modern quantum devices. Here, we present two frameworks for deep quantum RL tasks using gradient-free evolutionary optimization. First, we apply the amplitude encoding scheme to the Cart-Pole problem, where we demonstrate the quantum advantage of parameter saving using amplitude encoding. Second, we propose a hybrid framework where the quantum RL agents are equipped with a hybrid tensor network-variational quantum circuit (TN-VQC) architecture to handle inputs of dimensions exceeding the number of qubits. This allows us to perform quantum RL in the MiniGrid environment with 147-dimensional inputs. The hybrid TN-VQC architecture provides a natural way to perform efficient compression of the input dimension, enabling further quantum RL applications on noisy intermediate-scale quantum devices.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Optimal control of coupled quantum systems based on the first-order Magnus expansion: Application to multiple dipole-dipole-coupled molecular rotors

This paper presents a method for performing approximate optimal control simulations for quantum systems with multiple coupled degrees of freedom. In this work, the time evolution is simulated using the first-order Magnus expansion in the interaction picture, where the couplings between different degrees of freedom are treated as the perturbation. A numerical implementation procedure is presented that leverages upon pairwise couplings and the separability of the zeroth-order time evolution operator to achieve a reduced computational cost, which is analyzed with respect to the number of degrees of freedom. The formulation is compatible with gradient-free methods to optimize the control field, and a stochastic hill climbing algorithm is adopted for this purpose. As illustrations, optimal control simulations are performed for systems of two and three dipole-dipole-coupled molecular rotors under the influence of a control field. For the two-rotor system, the field is optimized to achieve either orientation or entanglement objectives. For the three-rotor system, the field is optimized either to orient all three rotors in the same direction or to orient one rotor in a particular direction while the other two rotors point in the opposite direction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Embedding Equality Constraints of Optimization Problems into a Quantum Annealer

Quantum annealers such as D-Wave machines are designed to propose solutions for quadratic unconstrained binary optimization (QUBO) problems by mapping them onto the quantum processing unit, which tries to find a solution by measuring the parameters of a minimum-energy state of the quantum system. While many NP-hard problems can be easily formulated as binary quadratic optimization problems, such formulations almost always contain one or more constraints, which are not allowed in a QUBO. Embedding such constraints as quadratic penalties is the standard approach for addressing this issue, but it has drawbacks such as the introduction of large coefficients and using too many additional qubits. In this paper, we propose an alternative approach for implementing constraints based on a combinatorial design and solving mixed-integer linear programming (MILP) problems in order to find better embeddings of constraints of the type Σ x i = k for binary variables x i . Our approach is scalable to any number of variables and uses a linear number of ancillary variables for a fixed k.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Visual Analytics of Performance of Quantum Computing Systems and Circuit Optimization

Driven by potential exponential speedups in business, security, and scientific scenarios, interest in quantum computing is surging. This interest feeds the development of quantum computing hardware, but several challenges arise in optimizing application performance for hardware metrics (e.g., qubit coherence and gate fidelity). In this work, we describe a visual analytics approach for analyzing the performance properties of quantum devices and quantum circuit optimization. Our approach allows users to explore spatial and temporal patterns in quantum device performance data and it computes similarities and variances in key performance metrics. Detailed analysis of the error properties characterizing individual qubits is also supported. We also describe a method for visualizing the optimization of quantum circuits. The resulting visualization tool allows researchers to design more efficient quantum algorithms and applications by increasing the interpretability of quantum computations.

Chae, Junghoon↗
DOE OSTI2024

On the emerging potential of quantum annealing hardware for combinatorial optimization

Abstract Over the past decade, the usefulness of quantum annealing hardware for combinatorial optimization has been the subject of much debate. Thus far, experimental benchmarking studies have indicated that quantum annealing hardware does not provide an irrefutable performance gain over state-of-the-art optimization methods. However, as this hardware continues to evolve, each new iteration brings improved performance and warrants further benchmarking. To that end, this work conducts an optimization performance assessment of D-Wave Systems’ Advantage Performance Update computer, which can natively solve sparse unconstrained quadratic optimization problems with over 5,000 binary decision variables and 40,000 quadratic terms. We demonstrate that classes of contrived problems exist where this quantum annealer can provide run time benefits over a collection of established classical solution methods that represent the current state-of-the-art for benchmarking quantum annealing hardware. Although this work does not present strong evidence of an irrefutable performance benefit for this emerging optimization technology, it does exhibit encouraging progress, signaling the potential impacts on practical optimization tasks in the future.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Optimal function estimation with photonic quantum sensor networks

The problem of optimally measuring an analytic function of unknown local parameters each linearly coupled to a qubit sensor is well understood, with applications ranging from field interpolation to noise characterization. Here we resolve a number of open questions that arise when extending this framework to Mach-Zehnder interferometers and quadrature displacement sensing. In particular, we derive lower bounds on the achievable mean square error in estimating a linear function of either local phase shifts or quadrature displacements. In the case of local phase shifts, these results prove, and somewhat generalize, a conjecture by Proctor []. For quadrature displacements, we extend proofs of lower bounds to the case of arbitrary linear functions. We provide optimal protocols achieving these bounds up to small (multiplicative) constants and describe an algebraic approach to deriving new optimal protocols, possibly subject to additional constraints. Using this approach, we prove necessary conditions for the amount of entanglement needed for any optimal protocol for both local phase and displacement sensing. Published by the American Physical Society 2024

Bringewatt, Jacob↗
DOE OSTI2017

Quantum Circuit Designs of Integer Division Optimizing T-Count and T-Depth

Quantum circuits for basic mathematical functions such as division are required to implement scientific computing algorithms on quantum computers. In this work, we propose two designs for quantum integer division. The designs are based on quantum Clifford+T gates and are optimized for T-count and T-depth. Quantum circuits that are based on Clifford+T gates can be made fault tolerant in nature but the T gate is very costly to implement. As a result, reducing T-count and T-depth have become important optimization goals. Existing quantum hardware is limited in terms of number of available qubits. Thus, ancillary qubits are a circuit overhead that needs to be kept to a minimum. We propose two quantum integer division circuits. The first quantum integer division circuit is based on the non-restoring division algorithm. The proposed non-restoring division circuit is optimized for total quantum hardware (T-count and T-depth) cost but requires 2* n + 1 ancillary qubits. We also propose a quantum integer division circuit based on the restoring division algorithm. The proposed restoring division circuit is optimized for total qubits. The design requires only n ancillary qubits but will need more quantum hardware than the non-restoring division circuit. Both proposed quantum circuits are based on (i) a new quantum conditional addition circuit, (ii) a new quantum adder-subtractor and (iii) a new quantum subtraction circuit. Further, both designs are compared and shown to be superior to existing work in terms of T-count and T-depth. The proposed quantum non-restoring integer division circuit has a 96% improvement in terms of T-count and a 93% improvement in terms of T-depth compared to existing work. The proposed quantum restoring integer division circuit has a 91% improvement in terms of T-count and a 86% improvement in terms of T-count compared to the existing work.

Thapliyal, Himanshu↗
DOE OSTI2021

Machine learning framework for quantum sampling of highly constrained, continuous optimization problems

In recent years, there is growing interest in using quantum computers for solving combinatorial optimization problems. In this work, we developed a generic, machine learning-based framework for mapping continuous-space inverse design problems into surrogate quadratic unconstrained binary optimization (QUBO) problems by employing a binary variational autoencoder and a factorization machine. The factorization machine is trained as a low-dimensional, binary surrogate model for the continuous design space and sampled using various QUBO samplers. Using the D-Wave Advantage hybrid sampler and simulated annealing, we demonstrate that by repeated resampling and retraining of the factorization machine, our framework finds designs that exhibit figures of merit exceeding those of its training set. We showcase the framework’s performance on two inverse design problems by optimizing (i) thermal emitter topologies for thermophotovoltaic applications and (ii) diffractive meta-gratings for highly efficient beam steering. This technique can be further scaled to leverage future developments in quantum optimization to solve advanced inverse design problems for science and engineering applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗