Multiobjective Optimization of Silver-Nanowire Deposition for Flexible Transparent Conducting Electrodes
Not Available
36 MATERIALS SCIENCE↗
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.
Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca²⁺ or Ca²⁺ substituted by Sr²⁺
The oxygen-evolving complex of photosystem II can function with either Ca²⁺ or Sr²⁺ as the heterocation, but the reason for differing turnover rates remains unresolved despite reported X-ray crystal structures for both forms. Using quantum mechanics/molecular mechanics (QM/MM) calculations, we optimize structures with each cation in both the resting state (S₁) and in a series of reduced states (S₀, S₋₁, and S-₂). Through comparison with experimental data, we determine that X-ray crystal structures with either Ca²⁺ or Sr²⁺ are most consistent with the S-₂ state, Mn₄[III,III,III,II] with O4 and O5 protonated. As expected, the QM/MM models show that Ca²⁺/Sr²⁺ substitution results in elongation of the heterocation bonds and displaces terminal waters W3 and W4. The optimized structures also show that hydrogen-bonded W5 is displaced in all S states with Sr²⁺ as the heterocation, suggesting that this water may play a critical role during water oxidation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Deep Absorbing Porphyrin Small Molecule for High-Performance Organic Solar Cells with Very Low Energy Losses
In this work, we designed and synthesized the DPPEZnP-TEH molecule, with a porphyrin ring linked to two diketopyrrolopyrrole units by ethynylene bridges. The resulting material exhibits a very low energy band gap of 1.37 eV and a broad light absorption to 907 nm. An open-circuit voltage of 0.78 V was obtained in bulk heterojunction (BHJ) organic solar cells, showing a low energy loss of only 0.59 eV, which is the first report that small molecule solar cells show energy losses <0.6 eV. The optimized solar cells show remarkable external quantum efficiency, short circuit current, and power conversion efficiency up to 65%, 16.76 mA/cm 2 , and 8.08%, respectively, which are the best values for BHJ solar cells with very low energy losses. Additionally, the morphology of DPPEZnP-TEH neat and blend films with PC61BM was studied thoroughly by grazing incidence X-ray diffraction, resonant soft X-ray scattering, and transmission electron microscopy under different fabrication conditions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Comparison of temperature and doping dependence of elastoresistivity near a putative nematic quantum critical point
Abstract Strong electronic nematic fluctuations have been discovered near optimal doping for several families of Fe-based superconductors, motivating the search for a possible link between these fluctuations, nematic quantum criticality, and high temperature superconductivity. Here we probe a key prediction of quantum criticality, namely power-law dependence of the associated nematic susceptibility as a function of composition and temperature approaching the compositionally tuned putative quantum critical point. To probe the ‘bare’ quantum critical point requires suppression of the superconducting state, which we achieve by using large magnetic fields, up to 45 T, while performing elastoresistivity measurements to follow the nematic susceptibility. We performed these measurements for the prototypical electron-doped pnictide, Ba(Fe 1− x Co x ) 2 As 2 , over a dense comb of dopings. We find that close to the putative quantum critical point, the elastoresistivity appears to obey power-law behavior as a function of composition over almost a decade of variation in composition. Paradoxically, however, we also find that the temperature dependence for compositions close to the critical value cannot be described by a single power law.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Quantum data gathering
Measurement of a quantum system – the process by which an observer gathers information about it – provides a link between the quantum and classical worlds. The nature of this process is the central issue for attempts to reconcile quantum and classical descriptions of physical processes. Here, we show that the conventional paradigm of quantum measurement is directly responsible for a well-known disparity between the resources required to extract information from quantum and classical systems. We introduce a simple form of quantum data gathering, ‘‘coherent measurement’’, that eliminates this disparity and restores a pleasing symmetry between classical and quantum statistical inference. To illustrate the power of quantum data gathering, we demonstrate that coherent measurements are optimal and strictly more powerful than conventional one-at-a-time measurements for the task of discriminating quantum states, including certain entangled many-body states (e.g., matrix product states).
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Antimony mediated growth of high-density InAs quantum dots for photovoltaic cells
We report enhanced solar cell performance using high-density InAs quantum dots. The high-density quantum dot was grown by antimony mediated molecular beam epitaxy. In-plane quantum dot density over 1 × 10{sup 11} cm{sup −2} was achieved by applying a few monolayers of antimony on the GaAs surface prior to quantum dot growth. The formation of defective large clusters was reduced by optimization of the growth temperature and InAs coverage. Comparing with a standard quantum dot solar cell without the incorporation of antimony, the high-density quantum dot solar cell demonstrates a distinct improvement in short-circuit current from 7.4 mA/cm{sup 2} to 8.3 mA/cm{sup 2}.
36 MATERIALS SCIENCE↗
Design of AlGaN-Zn(Si,Ge)N2 quantum wells for high-efficiency ultraviolet light emitters
The effect of inserting a nm-scale layer of Zn(Si,Ge)N2 into an AlGaN quantum well structure designed for light emission in the wavelength range from 255 to 305 nm is investigated here. The enhanced confinement of the hole within the quantum well results in an enhancement of the overlap of the hole and electron wave functions, resulting in an enhancement of the radiative recombination rate. In this theoretical calculation, for emission at a 270 nm wavelength, the enhancement in the wavefunction overlap can reach a factor of 7 when compared to an AlGaN quantum well device specifically engineered for optimal emission at the identical wavelength. Increases of almost an order of magnitude in both the peak spontaneous emission intensity and the radiative recombination rate are predicted. The peak emission wavelength can be tuned from 255 to 305 nm by adjusting the width and/or the composition of the inserted layer. The proposed structures provide a route to higher efficiency ultraviolet practical light emitting diodes and lasers.
Physics↗
High-throughput spin-bath characterization of spin defects in semiconductors
Detailed knowledge of the local environments of spin defects in semiconductors, such as nitrogenvacancy (NV) centers in diamond or divacancies in silicon carbide, is crucial for optimizing control and entanglement protocols in quantum sensing and information applications. However, at present a direct experimental characterization of individual defect environments is not scalable, as conventional spin-bath measurements are time consuming and difficult to automate. Achieving high-throughput characterization requires short experiments to probe the spin bath. However, with fewer and noisier measurements, the inverse problem of recovering spin-bath properties from measured data becomes ill posed, with multiple spin baths having a high likelihood of yielding the same data. In this work, we present a set of computational tools to resolve the ill-posed inverse problem of recovering the atomic positions and hyperfine couplings of random nuclei surrounding spin defects from sparse, noisy experimental coherence data, which can be obtained in hours. Here, we use a trans-dimensional Bayesian approach that incorporates ab initio data to yield full posterior distributions over nuclear spin environments, enabling robust recovery from limited data. We also provide practical tools and guidelines to determine the limits of detectability for hyperfine couplings under specific dynamical decoupling sequences and sampling conditions. In addition, we demonstrate how the tools developed here, in combination with ab initio simulations of spin baths, can guide the design of efficient experimental protocols for application-specific high-throughput screening. To showcase the utility of our approach, we apply it to design fast dynamical decoupling experiments to characterize the spin baths often individual NV centers in diamond. While the primary focus is on accelerating spin-bath characterization of spin defects, this Bayesian approach also lays the foundation for digital-twin studies of spin defects, where a virtual model of the spin-defect system evolves in real time with ongoing experimental measurements. Together, the set of tools we designed and applied paves the way for scalable deployment of spin defects in semiconductors for quantum sensing and information applications.
Bayesian methods↗
Uniaxial pressure effect on the magnetic ordered moment and transition temperatures in BaFe 2 - x T x As 2 ( T = Co , Ni )
In this paper, we use neutron diffraction and muon spin relaxation to study the effect of in-plane uniaxial pressure on the antiferromagnetic (AF) orthorhombic phase in BaFe 2 As 2 and its Co- and Ni-substituted members near optimal superconductivity. In the low-temperature AF ordered state, uniaxial pressure necessary to detwin the orthorhombic crystals also increases the magnetic ordered moment, reaching an 11% increase under 40 MPa for BaFe 1.9 Co 0.1 As 2 , and a 15% increase for BaFe 1.915 Ni 0.085 As 2 . We also observe an increase of the AF ordering temperature (T N ) of about 0.25 K/MPa in all compounds, consistent with density functional theory calculations that reveal better Fermi surface nesting for itinerant electrons under uniaxial pressure. Finally, the doping dependence of the magnetic ordered moment is captured by combining dynamical mean field theory with density functional theory, suggesting that the pressure-induced moment increase near optimal superconductivity is closely related to quantum fluctuations and the nearby electronic nematic phase.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Spin squeezing of macroscopic nuclear spin ensembles
Spin squeezing has been explored in atomic systems as a tool for quantum sensing, improving experimental sensitivity beyond the spin standard quantum limit for certain measurements. To optimize absolute metrological sensitivity, it is beneficial to consider macroscopic spin ensembles, such as nuclear spins in solids and liquids. Coupling a macroscopic spin ensemble to a parametrically-modulated resonant circuit can create collective spin squeezing by generating spin correlations mediated by the circuit. We analyze the squeezing dynamics in the presence of decoherence and finite spin polarization, showing that achieving 7 dB spin squeezing is feasible in several nuclear spin systems. The metrological benefit of squeezing a macroscopic spin ensemble lies in the suppression of technical noise sources in the spin detection system relative to the spin projection noise. This expands the experimental sensitivity bandwidth when searching for signals of unknown frequency and can improve the resonant signal-to-noise ratio. Squeezing macroscopic spin ensembles may prove to be a useful technique for fundamental physics experiments aimed at detecting spin interactions with oscillating background fields, such as ultralight dark matter. Published by the American Physical Society 2025
Boyers, Eric↗
Optimizing the formation of depth-confined nitrogen vacancy center spin ensembles in diamond for quantum sensing
Spin ensembles of nitrogen vacancy (NV) centers in diamond are emerging as powerful spin-based sensors for magnetic, electric and thermal field imaging with high spatial and temporal resolution. In this work, we characterize the formation of depth-confined NV center ensembles, activated by electron irradiation in diamond layers grown by plasma enhanced chemical vapor deposition with nitrogen co-doping. To do so, we exploit the high magnetic sensitivity of ensembles of NV centers to probe their spin environment as a function of growth and irradiation parameters. We engineer an NV ensemble whose magnetic sensitivity is within a factor of two of the static NV-NV dipolar interaction limit, thus demonstrating a powerful platform for quantum sensing.
36 MATERIALS SCIENCE↗
Toward perturbation theory methods on a quantum computer
Perturbation theory, used in a wide range of fields, is a powerful tool for approximate solutions to complex problems, starting from the exact solution of a related, simpler problem. Advances in quantum computing, especially over the past several years, provide opportunities for alternatives to classical methods. Here, we present a general quantum circuit estimating both the energy and eigenstates corrections that is far superior to the classical version when estimating second-order energy corrections. We demonstrate our approach as applied to the two-site extended Hubbard model. In addition to numerical simulations based on qiskit, results on IBM’s quantum hardware are also presented. Our work offers a general approach to studying complex systems with quantum devices, with no training or optimization process needed to obtain the perturbative terms, which can be generalized to other Hamiltonian systems both in chemistry and physics.
97 MATHEMATICS AND COMPUTING↗
Max-independent set and the quantum alternating operator ansatz
he maximum-independent set (MIS) problem of graph theory using the quantum alternating operator ansatz is studied. We perform simulations on the Rigetti Forest simulator for the square ring, K 2,3 , and K3,3 graphs and analyze the dependence of the algorithm on the depth of the circuit and initial states. The probability distribution of observation of the feasible states representing maximum-independent sets is observed to be asymmetric for the MIS problem, which is unlike the Max-Cut problem where the probability distribution of feasible states is symmetric. For asymmetric graphs, it is shown that the algorithm clearly favors the independent set with the larger number of elements even for finite circuit depth. Finally, we also compare the approximation ratios for the algorithm when we choose different initial states for the square ring graph and show that it is dependent on the choice of the initial state.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Second Target Station Project (CHESS Technical Report)
CHESS is a direct geometry neutron spectrometer designed to detect and analyze weak signals intrinsic to small cross-sections (e.g., small mass, small magnetic moments or neutron absorbing materials). This instrument is optimized to enable unprecedented characterization of quantum materials, spin liquids, thermoelectric and battery materials, liquids, and soft matter. The ability to simultaneously measure dynamic processes over a wide energy range for very small samples will make CHESS the spectrometer of choice for the initial exploration of new materials. The broad dynamic range will also be well matched to measurements of relaxation processes and excitations in soft and biological matter. The 15 Hz repetition rate of STS enables use of multiple incident energies within a single source pulse, greatly expanding the information gained in a single experiment. An essential feature of CHESS is the capability for polarization analysis to separate nuclear from magnetic scattering or coherent from incoherent scattering in hydrogenous materials, and better understanding spin-anisotropic correlations. This instrument will employ advanced sample environments such as high-pressure cells, dilution refrigerators, high field cryo-magnets and polarization devices, as well as combinations of these, to solve problems at the forefront of materials research. CHESS will be one of the flagship spectrometers of the Second Target Station (STS), providing world leading capabilities.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Optimal Control for Fourier Transform on Qudits
In this work, we develop a protocol to find the optimal control pulse for implementing the Quantum Fourier Transform (QFT) on qudit-based hardware. We focus on two types of controls: (1) qubit-qudit dispersive coupling with qubit and qudit drives, and (2) qubit-qudit system with tunable coupling and qubit drive. We observe that for both systems, the minimum gate time grows linearly as a function of the size of the logical space. We find that the latter system supports faster pulses, requiring 45% shorter pulse time.
Ha, Triet↗
Unconventional Quantum Advantages for Computation (U-QuAC)
While quantum computing offers the promise of exponential advantages, limited quantum speedups are known, especially for practical applications. To open new avenues for quantum advantages, we propose Unconventional Quantum Advantages for Computation (U-QuACs), with respect to unconventional resources such as space (number of bits or quantum bits of memory required to solve a problem), accuracy of solution, communication, or energy consumption. We focus on space-efficient quantum algorithms, where we seek to design algorithms that solve a problem using much less space than the total size of the input. A natural setting in which space is critical is the streaming model of computation, where the input data arrives sequentially in pieces that must each be processed individually. Streaming is motivated by a variety of problems including analysis of internet traffic or social networks. We design the first exponential quantum space advantage for a natural streaming problem, which also constitutes the first quantum advantage for approximating a discrete optimization problem, albeit with respect to space.
97 MATHEMATICS AND COMPUTING↗
Dimensionality Reduction with Variational Encoders Based on Subsystem Purification
Efficient methods for encoding and compression are likely to pave the way toward the problem of efficient trainability on higher-dimensional Hilbert spaces, overcoming issues of barren plateaus. Here, we propose an alternative approach to variational autoencoders to reduce the dimensionality of states represented in higher dimensional Hilbert spaces. To this end, we build a variational algorithm-based autoencoder circuit that takes as input a dataset and optimizes the parameters of a Parameterized Quantum Circuit (PQC) ansatz to produce an output state that can be represented as a tensor product of two subsystems by minimizing $Tr(ρ^2)$. The output of this circuit is passed through a series of controlled swap gates and measurements to output a state with half the number of qubits while retaining the features of the starting state in the same spirit as any dimension-reduction technique used in classical algorithms. The output obtained is used for supervised learning to guarantee the working of the encoding procedure thus developed. We make use of the Bars and Stripes (BAS) dataset for an 8 × 8 grid to create efficient encoding states and report a classification accuracy of 95% on the same. Thus, the demonstrated example provides proof for the working of the method in reducing states represented in large Hilbert spaces while maintaining the features required for any further machine learning algorithm that follows.
97 MATHEMATICS AND COMPUTING↗
Self-consistent calculations and design considerations for a GaAs nipi doping superlattice solar cell
The authors present design constraints which show that a previously proposed GaAs nipi doping superlattice solar cell structure would not work as an efficient space solar cell. A structure based on the CLEFT process, which shows promise of being an efficient cell with very high radiation tolerance, is proposed. In order to test theoretically its viability and to optimize its design, self-consistent quantum mechanical calculations were made for a number of thicknesses of the n, i, and p layers and the dopings in the n and p layers. These results show that: 1) an i layer is not necessary; in fact, its presence makes it difficult to satisfy one of the key constraints; 2) a near-optimum design with 750-A thick n and p layers with dopings of 2.5E18/cu cm and a selective contact separation of 20 microns would yield both high efficiency and very high radiation tolerance.
Clark, Ralph O.↗