Search NASA⌕ Search

SEARCH · Search NASA

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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Conical intersection seams in polyenes derived from their chemical composition

The knowledge of conical intersection seams is important to predict and explain the outcome of ultrafast reactions in photochemistry and photobiology. They define the energetic low-lying reachable regions that allow for the ultrafast non-radiative transitions. In complex molecules it is not straightforward to locate them. We present a systematic approach to predict conical intersection seams in multifunctionalized polyenes and their sensitivity to substituent effects. Included are seams that facilitate the photoreaction of interest as well as seams that open competing loss channels. The method is based on the extended two-electron two-orbital method [A. Nenov and R. de Vivie-Riedle, J. Chem. Phys. 135, 034304 (2011)]. It allows to extract the low-lying regions for non-radiative transitions, which are then divided into small linear segments. Rules of thumb are introduced to find the support points for these segments, which are then used in a linear interpolation scheme for a first estimation of the intersection seams. Quantum chemical optimization of the linear interpolated structures yields the final energetic position. We demonstrate our method for the example of the electrocyclic isomerization of trifluoromethyl-pyrrolylfulgide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Superscattering of light optimized by a genetic algorithm

We analyse scattering of light from multi-layer plasmonic nanowires and employ a genetic algorithm for optimizing the scattering cross section. We apply the mode-expansion method using experimental data for material parameters to demonstrate that our genetic algorithm allows designing realistic core-shell nanostructures with the superscattering effect achieved at any desired wavelength. This approach can be employed for optimizing both superscattering and cloaking at different wavelengths in the visible spectral range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Near-surface depletion of antimony during the growth of GaAsSb and GaAs/GaAsSb nanowires

The near-surface reduction of the Sb mole fraction during the growth of GaAsSb nanowires (NWs) and GaAs NWs with GaAsSb inserts has been studied using quantitative high-angle annular dark field scanning transmission electron microscopy (STEM). A model for diffusion of Sb in the hexagonal NWs was developed and employed in combination with the quantitative STEM analysis. GaAsSb NWs grown by Ga-assisted molecular beam epitaxy (MBE) and GaAs/GaAsSb NWs grown by Ga- and Au-assisted MBE were investigated. At the high temperatures employed in the NW growth, As-Sb exchange at and outward diffusion of Sb towards the surface take place, resulting in reduction of the Sb concentration at and near the surface in the GaAsSb NWs and the GaAsSb inserts. In GaAsSb NWs, an increasing near-surface depletion of Sb was observed towards the bottom of the NW due to longer exposure to the As beam flux. In GaAsSb inserts, an increasing change in the Sb concentration profile was observed with increasing post-insert axial GaAs growth time, resulting from a combined effect of radial GaAs overgrowth and diffusion of Sb. The effect of growth temperature on the diffusion of Sb in the GaAsSb inserts was identified. The consequences of these findings for growth optimization and the optoelectronic properties of GaAsSb are discussed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Ultrahigh efficiencies in vertical epitaxial heterostructure architectures

Optical to electrical power converting semiconductor devices were achieved with breakthrough performance by designing a Vertical Epitaxial Heterostructure Architecture. The devices are featuring modeled and measured conversion efficiencies greater than 65%. The ultrahigh conversion efficiencies were obtained by monolithically integrating several thin GaAs photovoltaic junctions tailored with submicron absorption thicknesses and grown in a single crystal by epitaxy. The heterostructures that were engineered with a number N of such ultrathin junctions yielded an optimal external quantum efficiencies approaching 100%/N. The heterostructures are capable of output voltages that are multiple times larger than the corresponding photovoltage of the input light. The individual nanoscale junctions are each generating up to ∼1.2 V of output voltage when illuminated in the infrared. We compare the optoelectronic properties of phototransducers prepared with designs having 5 to 12 junctions and that are exhibiting voltage outputs between >5 V and >14 V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

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.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Magnetic devil's staircaselike behavior in quasiperiodic qubit lattices

The devil's staircase (DS) phenomenon is a fractal response of magnetization to external fields, traditionally observed in periodic ferromagnetic systems, where the commensurability between spin arrangements, lattice parameters, and external magnetic fields governs abrupt changes in magnetization. Its occurrence in aperiodic, fractal-type systems has remained largely unexplored, despite their natural compatibility with such phenomena. Using a quantum annealing device, we uncover a wealth of abrupt magnetic transitions between spin manifolds driven by increasing external magnetic fields within a simple yet effective Ising-model framework. In contrast to periodic systems, where DS arises from long-range competing interactions, our findings reveal that short-range, purely antiferromagnetic couplings in aperiodic geometries produce equally rich ground-state magnetization patterns. Here, we demonstrate that while magnetic textures are determined by the lattice size, their formation remains remarkably robust and independent of scale, with commensurability emerging locally. Our results challenge the prevailing view that DS behavior is limited to periodic systems and establish quasiperiodic geometries as a natural host for this phenomenon.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Efficient state preparation for the Schwinger model with a theta term

We present a comparison of different quantum state preparation algorithms and their overall efficiency for the Schwinger model with a theta term. While adiabatic state preparation is proved to be effective, in practice it leads to large gate counts to prepare the ground state. The quantum approximate optimization algorithm (QAOA) provides excellent results while keeping the counts small by design, at the cost of an expensive classical minimization process. We introduce a “blocked” modification of the Schwinger Hamiltonian to be used in the QAOA that further decreases the length of the algorithms as the size of the problem is increased. The rodeo algorithm (RA) provides a powerful tool to efficiently prepare any eigenstate of the Hamiltonian, as long as its overlap with the initial guess is large enough. We obtain the best results when combining the blocked QAOA ansatz and the RA, as this provides an excellent initial state with a relatively short algorithm without the need to perform any classical steps for large problem sizes. Published by the American Physical Society 2025

Bazavov, Alexei (ORCID:0000000321411901)↗
DOE OSTI2021

Dynamical Large Deviations of Two-Dimensional Kinetically Constrained Models Using a Neural-Network State Ansatz

We use a neural-network ansatz originally designed for the variational optimization of quantum systems to study dynamical large deviations in classical ones. We use recurrent neural networks to describe the large deviations of the dynamical activity of model glasses, kinetically constrained models in two dimensions. We present the first finite size-scaling analysis of the large-deviation functions of the two-dimensional Fredrickson-Andersen model, and explore the spatial structure of the high-activity sector of the South-or-East model. These results provide a new route to the study of dynamical large-deviation functions, and highlight the broad applicability of the neural-network state ansatz across domains in physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Low-depth Clifford circuits approximately solve MaxCut

We introduce a quantum-inspired approximation algorithm for MaxCut based on low-depth Clifford circuits. We start by showing that the solution unitaries found by the adaptive quantum approximation optimization algorithm (ADAPT-QAOA) for the MaxCut problem on weighted fully connected graphs are (almost) Clifford circuits. Motivated by this observation, we devise an approximation algorithm for MaxCut, ADAPT-Clifford, that searches through the Clifford manifold by combining a minimal set of generating elements of the Clifford group. Our algorithm finds an approximate solution of MaxCut on an N -vertex graph by building a depth O ( N ) Clifford circuit. The algorithm has runtime complexity O ( N 2 ) and O ( N 3 ) for sparse and dense graphs, respectively, and space complexity O ( N 2 ) , with improved solution quality achieved at the expense of more demanding runtimes. We implement ADAPT-Clifford and characterize its performance on graphs with positive and signed weights. The case of signed weights is illustrated with the paradigmatic Sherrington-Kirkpatrick model, for which our algorithm finds solutions with ground-state mean energy density corresponding to ∼ 94 % of the Parisi value in the thermodynamic limit. The case of positive weights is investigated by comparing the cut found by ADAPT-Clifford with the cut found with the Goemans-Williamson (GW) algorithm. For both sparse and dense instances we provide copious evidence that, up to hundreds of nodes, ADAPT-Clifford finds cuts of lower energy than GW. Published by the American Physical Society 2024

Muñoz-Arias, Manuel H. (ORCID:000000025711029X)↗
DOE OSTI2012

Optimal control equations for the one dimensional quantum harmonic oscillator under the influence of external dipole effects

This study focuses on the construction of the optimal control equations for one dimensional quantum harmonic oscillator under the influence of external dipol effects and the solution of these equations by using Fluctuationlessness Theorem and a recently developed scheme called Characteristic Evolutions Method. The dipole function of the system has been taken as odd cubic spatial polynomial. Optimal control equations of the system under consideration are constructed by using expectation values of the position and the momentum operators instead of the wave and costate evolutions. It is shown that, the resulting equations are systems of ordinary differential equations and there are infinitely many ODEs. The solution strategy is based on the approximation of the expectation values for the operator products in the sense of Fluctuationlessness Theorem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

We investigate the use of optimized correlation-consistent Gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the second-order Møller–Plesset perturbation theory (MP2) energy in a small unit cell of the solid. We compare against other alternative basis sets proposed in the literature, namely, calculations in the Kohn–Sham basis and in the natural orbitals of an MP2 calculation. We find that our optimized basis sets accelerate the convergence of the AFQMC correlation energy compared to a Kohn–Sham basis and offer similar convergence to MP2 natural orbitals at a fraction of the cost needed to generate them. We also suggest the use of an improved, method independent, MP2-based basis set correction that significantly reduces the required basis set sizes needed to converge the correlation energy. With these developments, we study the relative performance of these basis sets in LiH, Si, and MgO and determine that our optimized basis sets yield the most consistent results as a function of volume. Using these optimized basis sets, we systematically converge the AFQMC calculations to the complete basis set and thermodynamic limit and find excellent agreement with experiment for the systems studied. Although we focus on AFQMC, our basis set generation procedure is independent of the subsequent correlated wavefunction method used.

Morales, Miguel A. (ORCID:0000000263893067)↗