Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “quantum approximate 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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A Logarithmic Bayesian Approach to Quantum Error Detection

We consider the problem of continuous quantum error correction from a Bayesian perspective, proposing a pair of digital filters using logarithmic probabilities that are able to achieve near-optimal performance on a three-qubit bit-flip code, while still being reasonable to implement on low-latency hardware. These practical filters are approximations of an optimal filter that we derive explicitly for finite time steps, in contrast with previous work that has relied on stochastic differential equations such as the Wonham filter. By utilizing logarithmic probabilities, we are able to eliminate the need for explicit normalization and can reduce the Gaussian noise distribution to a simple quadratic expression. The state transitions induced by the bit-flip errors are modeled using a Markov chain, which for log-probabilities must be evaluated using a LogSumExp function. We develop the two versions of our filter by constraining this LogSumExp to have either one or two inputs, which favors either simplicity or accuracy, respectively. Using simulated data, we demonstrate that the single-term and two-term filters are able to significantly outperform both a double threshold scheme and a linearized version of the Wonham filter in tests of error detection under a wide variety of error rates and time steps.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support

Platinum nanoparticles (Pt-NPs) supported on titania surfaces are costly but indispensable heterogeneous catalysts because of their highly effective and selective catalytic properties. Therefore, it is vital to understand their physicochemical processes during catalysis to optimize their use and to further develop better catalysts. However, simulating these dynamic processes is challenging due to the need for a reliable quantum chemical method to describe chemical bond breaking and bond formation during the processes but, at the same time, fast enough to sample a large number of configurations required to compute the corresponding free energy surfaces. Density functional theory (DFT) is often used to explore Pt-NPs; nonetheless, it is usually limited to some minimum-energy reaction pathways on static potential energy surfaces because of its high computational cost. In this work, we report a combination of the density functional tight binding (DFTB) method as a fast but reliable approximation to DFT, the steered molecular dynamics (SMD) technique, and the Jarzynski equality to construct free energy surfaces of the temperature-dependent diffusion and growth of platinum particles on a titania surface. In particular, we present the parametrization for Pt-X (X = Pt, Ti, or O) interactions in the framework of the second-order DFTB method, using a previous parametrization for titania as a basis. The optimized parameter set was used to simulate the surface diffusion of a single platinum atom (Pt 1 ) and the growth of Pt 6 from Pt 5 and Pt 1 on the rutile (110) surface at three different temperatures (T = 400, 600, 800 K). The free energy profile was constructed by using over a hundred SMD trajectories for each process. We found that increasing the temperature has a minimal effect on the formation free energy; nevertheless, it significantly reduces the free energy barrier of Pt atom migration on the TiO 2 surface and the transition state (TS) of its deposition. In a concluding remark, the methodology opens the pathway to quantum chemical free energy simulations of Pt-NPs’ temperature-dependent growth and other transformation processes on the titania support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗
DOE OSTI2021

Simulating non-native cubic interactions on noisy quantum machines

As a milestone for general-purpose computing machines, we demonstrate that quantum processors can be programed to efficiently simulate dynamics that are not native to the hardware. Moreover, on noisy devices without error correction, we show that simulation results are significantly improved when the quantum program is compiled using modular gates instead of a restricted set of standard gates. We demonstrate the general methodology by solving a cubic interaction problem, which appears in nonlinear optics, gauge theories, as well as plasma and fluid dynamics. To encode the non-native Hamiltonian evolution, we decompose the Hilbert space into a direct sum of invariant subspaces in which the nonlinear problem is mapped to a finite-dimensional Hamiltonian simulation problem. Furthermore, in a three-states example, the resultant unitary evolution is realized by a product of approximately 20 standard gates, using which approximately ten simulation steps can be carried out on state-of-the-art quantum hardware before results are corrupted by decoherence. In comparison, the simulation depth is improved by more than an order of magnitude when the unitary evolution is realized as a single cubic gate, which is compiled directly using optimal control. Alternatively, parametric gates may also be compiled by interpolating control pulses. Modular gates thus obtained provide high-fidelity building blocks for quantum Hamiltonian simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Universal control in bosonic systems with weak Kerr nonlinearities

Resonators with weak single-photon self-Kerr nonlinearities can theoretically be used to prepare Fock states in the presence of a loss much larger than their nonlinearities. Two necessary ingredients are large displacements and a two-photon (parametric) drive. Here, in this study, we find that these systems can be controlled to achieve any desired gate operation in a finite-dimensional subspace (whose dimensionality can be chosen at will). Moreover, we show that the two-photon driving requirement can be relaxed and that full controllability is achievable with only one-photon (linear) drives. We make use of both Trotter-Suzuki decompositions and gradient-based optimization to find control pulses for a desired gate, which reduces the computational overhead by using a small blockaded subspace. We also discuss the infidelity arising from input power limitations in realistic settings, as well as from corrections to the rotating-wave approximation. Our universal control protocol opens the possibility for quantum information processing using a wide range of lossy systems with weak nonlinearities.

Yuan, Ming [Univ. of Chicago, IL (United States)] ↗
DOE OSTI2024

Solving the homogeneous Bethe-Salpeter equation with a quantum annealer

The homogeneous Bethe-Salpeter equation (hBSE), describing a bound system in a genuinely relativistic quantum-field theory framework, was solved for the first time by using a D-Wave quantum annealer. After applying standard techniques of discretization, the hBSE, in ladder approximation, can be formally transformed in a generalized eigenvalue problem (GEVP), with two square matrices: one symmetric and the other nonsymmetric. The latter matrix poses the challenge of obtaining a suitable formal approach for investigating the GEVP by means of a quantum annealer, i.e., to recast it as a quadratic unconstrained binary optimization problem. A broad numerical analysis of the proposed algorithms, applied to matrices of dimension up to 64, was carried out by using both the simulated-annealing package and the D-Wave . The numerical results very nicely compare with those obtained with standard classical algorithms, and also show interesting scalability features. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Efficient Unitary Designs from Random Sums and Permutations

A unitary k-design is an ensemble of unitaries that matches the first k moments of the Haar measure. In this work, we provide two efficient constructions of k-designs on n-qubits using new random matrix theory techniques. Our first construction is based on exponentiating sums of random i.i.d. Hermitian matrices and uses O(k2n2)-many gates. In the spirit of central limit theorems, we show that this random sum approximates the Gaussian Unitary Ensemble (GUE). We then show that the product of just two exponentiated GUE matrices is already approximately Haar random. Our second construction is based on products of exponentiated sums of random permutations and uses Õ(k poly (n)) many gates. The k dependence is optimal (up to polylogarithmic factors) and is inherited from the efficiency of existing k-wise independent permutations. Furthermore, replacing random permutations with quantum-secure pseudorandom permutations (PRPs), we also obtain a pseudorandom unitary (PRU) ensemble that is secure under nonadaptive queries. A central feature of both proofs is a new connection between the polynomial method in quantum query complexity and the large-dimension (N) expansion in random matrix theory. In particular, the first construction uses the polynomial method to control high moments of certain random matrix ensembles without requiring delicate Weingarten calculations. In doing so, we define and solve a moment problem on the unit circle, asking whether a finite number of equally weighted points can reproduce a given set of moments. In our second construction, the key step is to exhibit an orthonormal basis for irreducible representations of the partition algebra that has a low-degree large-N expansion. This allows us to show that the distinguishing probability is a low-degree rational polynomial of the dimension N.

algebra↗
DOE OSTI2024

Simplified projection on total spin zero for state preparation on quantum computers

Here, we introduce a simple algorithm for projecting on J = 0 states of a many-body system by performing a series of rotations to remove states with angular momentum projections greater than zero. Existing methods rely on unitary evolution with the two-body operator J 2 , which when expressed in the computational basis contains many complicated Pauli strings requiring Trotterization and leading to very deep quantum circuits. Our approach performs the necessary projections using the one-body operators J x and J z . By leveraging the method of Cartan decomposition, the unitary transformations that perform the projection can be parametrized as a product of a small number of two-qubit rotations, with angles determined by an efficient classical optimization. Given the reduced complexity in terms of gates, this approach can be used to prepare approximate ground states of even-even nuclei by projecting onto the J = 0 component of deformed Hartree-Fock states. We estimate the resource requirements in terms of the universal gate set {H,S, CNOT ,T} and briefly discuss a variant of the algorithm that projects onto J = 1/2 states of a system with an odd number of fermions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Comparison of spontaneous emission in trapped-ion multiqubit gates at high magnetic fields

Penning traps have been used for performing quantum simulations and sensing with hundreds of ions and provide a promising route toward scaling up trapped ion quantum platforms because of the ability to trap and control hundreds or thousands of ions in two- and three-dimensional crystals. In both Penning traps and the more common RF Paul traps, lasers are often used to drive multi-qubit entangling operations. A leading source of decoherence in these operations is off resonant spontaneous emission. While many trapped ion quantum computers or simulators utilize clock qubits, other systems, especially those with high magnetic fields such as Penning traps, rely on Zeeman qubits, which require a more complex calculation of this decoherence. We therefore examine theoretically the impacts of spontaneous emission on quantum gates performed with trapped-ion ground state Zeeman qubits in a high magnetic field. In particular, we consider two types of gates—light-shift ($\hat{σ}^z_i$ $\hat{σ}^z_j$) gates and Mølmer-Sørensen ($\hat{σ}^x_i$ $\hat{σ}^x_j$) gates—obtained with laser beams directed approximately perpendicular to the magnetic field (the quantization axis) and compare the decoherence errors in each. Within each gate type, we also compare different operating points with regards to the detunings, polarizations, and required intensity of the laser beams used to drive the gates. Here, we show that both gates can have similar performance at their optimal operating conditions at high magnetic fields and examine the experimental feasibility of various operating points. By examining the magnetic field dependence of each gate, we demonstrate that, when the P state fine structure splitting is large compared to the Zeeman splittings, the theoretical performance of the Mølmer-Sørensen gate is significantly better than that of the light-shift gate. Additionally, for the light-shift gate, we make an approximate comparison between the fidelities that can be achieved at high fields with the fidelities of state-of-the-art two-qubit trapped ion quantum gates. We show that, with regards to spontaneous emission, the achievable fidelity of the current NIST configuration is about an order of magnitude below that of the best low-field gates, but we also discuss several alternative configurations with potential error rates that are comparable with those for state-of-the art trapped ion gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dynamics of superconducting qubit relaxation times

Superconducting qubits are a leading candidate for quantum computing but display temporal fluctuations in their energy relaxation times T 1 . This introduces instabilities in multi-qubit device performance. Furthermore, autocorrelation in these time fluctuations introduces challenges for obtaining representative measures of T 1 for process optimization and device screening. These T 1 fluctuations are often attributed to time varying coupling of the qubit to defects, putative two level systems (TLSs). In this work, we develop a technique to probe the spectral and temporal dynamics of T 1 in single junction transmons by repeated T 1 measurements in the frequency vicinity of the bare qubit transition, via the AC-Stark effect. Across 10 qubits, we observe strong correlations between the mean T 1 averaged over approximately nine months and a snapshot of an equally weighted T 1 average over the Stark shifted frequency range. These observations are suggestive of an ergodic-like spectral diffusion of TLSs dominating T 1 , and offer a promising path to more rapid T 1 characterization for device screening and process optimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Derivative-free stochastic optimization via adaptive sampling strategies

In this paper, we present a novel derivative-free framework for solving unconstrained stochastic optimization problems. Many problems in fields ranging from simulation optimization to reinforcement learning to quantum computing involve settings where only stochastic function values are obtained via a zeroth-order oracle, which has no available gradient information and necessitates the usage of derivative-free optimization methodologies. Our approach includes estimating gradients using stochastic function evaluations and integrating adaptive sampling techniques to control the accuracy in these stochastic approximations. Our framework encapsulates several gradient estimation techniques, including standard finite-difference, Gaussian smoothing, sphere smoothing, randomized coordinate finite-difference, and randomized subspace finite-difference methods. We provide theoretical convergence guarantees for our framework and analyze the worst-case iteration and sample complexities associated with each gradient estimation method. Finally, we demonstrate the empirical performance of the methods on logistic regression and nonlinear least squares problems.

Adaptive sampling↗
DOE OSTI2022

Bosonic field digitization for quantum computers

Quantum simulation of quantum field theory is a flagship application of quantum computers that promises to deliver capabilities beyond classical computing. The realization of quantum advantage will require methods that can accurately predict error scaling as a function of the resolution and parameters of the model and that can be implemented efficiently on quantum hardware. In this paper, we address the representation of lattice bosonic fields in a discretized field amplitude basis, develop methods to predict error scaling, and present efficient qubit implementation strategies. A low-energy subspace of the bosonic Hilbert space, defined by a boson occupation number cutoff, can be represented with exponentially good accuracy by a low-energy subspace of a finite-size Hilbert space. The finite representation construction and the associated errors are directly related to the accuracy of the Nyquist-Shannon sampling and the finite Fourier transforms of the boson number states in the field and the conjugate-field bases. We analyze the relation between the boson mass, the discretization parameters used for wave function sampling, and the finite representation size. Numerical simulations of small size Φ 4 problems demonstrate that the boson mass optimizing the sampling of the ground state wave function is a good approximation to the optimal boson mass yielding the minimum low-energy subspace size. However, we find that accurate sampling of general wave functions does not necessarily result in accurate representation. Finally, we develop methods for validating and adjusting the discretization parameters to achieve more accurate simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Hidden Spin-Isospin Exchange Symmetry

The strong interactions among nucleons have an approximate spin-isospin exchange symmetry that arises from the properties of quantum chromodynamics in the limit of many colors, N c . However this large- N c symmetry is well hidden and reveals itself only when averaging over intrinsic spin orientations. Furthermore, the symmetry is obscured unless the momentum resolution scale is close to an optimal scale that we call Λ large-N c . We show that the large-N c derivation requires a momentum resolution scale of Λ large-N c ~ 500 MeV. We derive a set of spin-isospin exchange sum rules and discuss implications for the spectrum of 30 P and applications to nuclear forces, nuclear structure calculations, and three-nucleon interactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Quantum simulation of molecules without fermionic encoding of the wave function

Abstract Molecular simulations generally require fermionic encoding in which fermion statistics are encoded into the qubit representation of the wave function. Recent calculations suggest that fermionic encoding of the wave function can be bypassed, leading to more efficient quantum computations. Here we show that the two-electron reduced density matrix (2-RDM) can be expressed as a unique functional of the unencoded N -qubit-particle wave function without approximation, and hence, the energy can be expressed as a functional of the 2-RDM without fermionic encoding of the wave function. In contrast to current hardware-efficient methods, the derived functional has a unique, one-to-one (and onto) mapping between the qubit-particle wave functions and 2-RDMs, which avoids the over-parametrization that can lead to optimization difficulties such as barren plateaus. An application to computing the ground-state energy and 2-RDM of H 4 is presented.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Optimizing entanglement and Bell inequality violation in top antitop events

A top quark and an antitop quark produced together at colliders have correlated spins. These spins constitute a quantum state that can exhibit entanglement and violate Bell’s inequality. In realistic collider experiments, most analyses allow the axes, as well the Lorentz frame, to vary event by event, thus introducing a dependence on the choice of event-dependent basis leading us to adopt “fictitious states,” rather than genuine quantum states. The basis dependence of fictitious states allows for an optimization procedure, which makes the usage of fictitious states advantageous in measuring entanglement and Bell inequality violation. In this work, we show analytically that the basis that diagonalizes the spin-spin correlations is optimal for maximizing spin correlations, entanglement, and Bell inequality violation. We show that the optimal basis is approximately the same as the fixed beam basis (or the rotated beam basis) near the t t ¯ production threshold, while it approaches the helicity basis far above threshold. Using this basis, we present the sensitivity for entanglement and Bell inequality violation in t t ¯ events at the Large Hadron Collider (LHC) and a future e + e − collider. Since observing Bell inequality violation appears to be quite challenging experimentally, and requires a large dataset in collider experiments, choosing the optimal basis is crucially important to observe Bell inequality violation. Our method and general approach are equally applicable to other systems beyond t t ¯ , including interactions beyond the Standard Model. Published by the American Physical Society 2025

Cheng, Kun (ORCID:0000000249592997)↗
DOE OSTI2021

A Radiation-Shielded, Shallow Underground, Long-Coherence Time Quantum Qubit Concept

Ionizing radiation from ambient radioactivity has been shown to reduce the coherence time of superconducting qubits. Qubit performance can be improved by shielding the system from external radiation: operating the system underground to reduce cosmic rays, and use of lead shielding to reduce ambient gammas. Here we present a design for a lead shield optimized for a dilution refrigerator operating in PNNL's Shallow Underground Laboratory. The shield reduces the ambient gamma flux by approximately 99.8%, so that cosmic ray muons dominate the ionizing radiation input to the qubits.

42 ENGINEERING↗
DOE OSTI2024

Probing Quantum Telecloning on Superconducting Quantum Processors

Quantum information cannot be perfectly cloned, but approximate copies of quantum information can be generated. Quantum telecloning combines approximate quantum cloning, more typically referred to as quantum cloning, and quantum teleportation. Quantum telecloning allows approximate copies of quantum information to be constructed by separate parties, using the classical results of a Bell measurement made on a prepared quantum telecloning state. Quantum telecloning can be implemented as a circuit on quantum computers using a classical coprocessor to compute classical feedforward instructions using if statements based on the results of a midcircuit Bell measurement in real time. We present universal symmetric optimal 1 → M telecloning circuits and experimentally demonstrate these quantum telecloning circuits for M = 2 up to M = 10, natively executed with real-time classical control systems on IBM Quantum superconducting processors, known as dynamic circuits. We perform the cloning procedure on many different message states across the Bloch sphere, on seven IBM Quantum processors, optionally using the error suppression technique X–X sequence digital dynamical decoupling. Two circuit optimizations are utilized: one that removes ancilla qubits for M = 2,3 , and one that reduces the total number of gates in the circuit but still uses ancilla qubits. Parallel single-qubit tomography with maximum likelihood estimation density matrix reconstruction is used in order to compute the mixed-state density matrices of the clone qubits, and clone quality is measured using quantum fidelity. These results present one of the largest and most comprehensive noisy intermediate-scale quantum computer experimental analyses on (single qubit) quantum telecloning to date. The clone fidelity sharply decreases to 0.5 for M > 5 , but for M = 2 , we are able to achieve a mean clone fidelity of up to 0.79 using dynamical decoupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗