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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Robust multiresonant nonlocal metasurfaces by rational design

Abstract Dielectric metasurfaces supporting optical resonances have become a promising platform for quantum and nonlinear optics. However, resonant metasurfaces remain limited in their capacity to independently control the behavior of many distinct resonances despite efforts in computational optimization and inverse design. In this work, we overcome longstanding limitations by introducing a generalized rational design paradigm based on symmetry. Specifically, we use symmetry-broken metasurfaces with periodic “quadromer” lattices comprised of four nanostructures per unit cell to enable extensive control of multiple optical resonances. The rationally designed metasurfaces are readily fabricable, and we experimentally demonstrate metasurfaces that support up to four high Q-factor resonances with deliberately chosen free-space polarizations, spectral separations, and mode profiles. Our design paradigm may unlock new applications for multiresonant metasurfaces in quantum and nonlinear optics, optical sensing, and augmented reality displays.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Dancing the Quantum Waltz: Compiling Three-Qubit Gates on Four Level Architectures

Superconducting quantum devices are a leading technology for quantum computation, but they face several challenges. Gate errors, coherence errors and a lack of connectivity all contribute to low fidelity results. In particular, connectivity restrictions enforce a gate set that requires three-qubit gates to be decomposed into one- or two-qubit gates. This substantially increases the number of two-qubit gates that need to be executed. However, many quantum devices have access to higher energy levels. We can expand the qubit abstraction of |0〉 and |1〉 to a ququart which has access to the |2〉 and |3〉 state, but with shorter coherence times. This allows for two qubits to be encoded in one ququart, enabling increased virtual connectivity between physical units from two adjacent qubits to four fully connected qubits. This connectivity scheme allows us to more efficiently execute three-qubit gates natively between two physical devices.We present direct-to-pulse implementations of several three-qubit gates, synthesized via optimal control, for compilation of three-qubit gates onto a superconducting-based architecture with access to four-level devices with the first experimental demonstration of four-level ququart gates designed through optimal control. We demonstrate strategies that temporarily use higher level states to perform Toffoli gates and always use higher level states to improve fidelities for quantum circuits. We find that these methods improve expected fidelities with increases of 2x across circuit sizes using intermediate encoding, and increases of 3x for fully-encoded ququart compilation.

Litteken, Andrew↗
DOE OSTI2019

Nonthermal Plasma-Synthesized Phosphorus–Boron co-Doped Si Nanocrystals: A New Approach to Nontoxic NIR-Emitters

We report on the successful creation of nonthermal plasma-synthesized phorphorus and boron co-doped Si nanocrystals (PB:Si NCs) with diameters ( D NC ) ranging from 2.9 to 7.3 nm. Peak photoluminescence (PL) emission energies for all PB:Si NC diameters are ca. 400-500 meV lower than the excitonic emission values in intrinsic Si NCs, which can be attributed to prevalent donor-acceptor (D-A) transitions within the co-doped system. This D-A transition model is further evidenced by PL lifetimes within the range of 40-80 us, faster than what is observed for intrinsic Si NCs. By reducing the level of confinement within PB:Si NCs (i.e., D NC > 4 nm), we are able to red-shift the near-infrared (NIR)-emitting D-A transitions to below the band gap of bulk Si (1.12 eV). We quantify the PL quantum yield (PLQY) for a range of DNC and show that the plasma method can achieve reasonably high PLQY values (12% for D NC = 2.9 nm), even without any optimization of the synthesis or surface chemistry. We posit that perfect charge compensation cannot explain these results and propose a model in which dominant n-type doping accounts for the observations. Furthermore, these results demonstrate that nonthermal plasma synthesis is a viable pathway for preparing PB:Si NCs featuring NIR sub-band gap D-A transitions with relatively high quantum yields. More generally, this study provides insight into how doping affects energy and charge transfer within quantum-confined systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Optimisation of the parameters of a broadband multibeam-pumped optical parametric amplifier

We report the results of the numerical simulation of the output amplifier stage of a high-power laser system based on parametric amplification of femtosecond pulses in an LBO crystal under multibeam pumping. A technique is described for choosing an optimal amplifier configuration with an arbitrary number of pump beams to provide a wide spectral gain band with a minimum loss due to parametric diffraction. The results of simulating the parametric amplification, amplification efficiency, and spatial profile of amplified radiation with allowance for the interference of amplified parasitic beams are presented. A possibility of eliminating the spatial modulation of the amplified radiation intensity, which occurs when using spatial filters, is demonstrated. An increase in the number of pump beams is found to rise the amplified pulse duration, slightly (from 20 to 21 fs) for incoherent pump beams and more significantly (to 25 fs) for coherent beams. The amplification efficiency is reduced from 23% to 21% in the former case and to 11% in the latter case. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Studies of NMR, molecular docking, and molecular dynamics simulation of new promising inhibitors of cruzaine from the parasite Trypanosoma cruzi

Cruzaine is the major cysteine protease of Trypanosoma cruzi. Cruzaine is involved throughout the parasite’s life cycle in host cells, and is a promising target in the search for new antichagasic agents. Quantum chemical calculations based on density functional theory (DFT B3LYP/cc-pVDZ) were performed to obtain nuclear magnetic resonance data and to optimize the geometry of four dihydrochalcones. The results showed good agreement with the experimental data and were used to suggest the relative stereochemistry of one of the four dihydrochalcones studied. In addition, we evaluated the interaction of cruzaine with these new inhibitors. We used molecular dynamics simulations, free energy calculations, and a per-residue energy decomposition method. It was observed that these molecules are capable of interacting with residues important for enzymatic activity, like Cys25, His161, and Asp160. The ranking of the inhibitors obtained from the binding free energy calculations is in agreement with that experimentally reported. The evaluation of the energy components involved in these calculations demonstrated that the van der Waals term is the major contributor to the drug–receptor stabilizing interactions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Implications of theoretical analysis to explore the functional core dimension in one-rod core microstructured optical fibers

A new development in optical fiber technology that has attracted interest for multitude of novel and potential applications is an all-in-silica microstructured optical fibre (MOF) with one-rod core. We aim to estimate the functional core dimension for one-rod core triangular MOF (T-MOF) from its geometrical characteristics by using an alternative analytical field model. Moreover, to scrutinize the validity of the choice of effective core dimension (by adapting V-parameter, i.e., the normalized frequency) for T-MOF, we have explored the rudimentary propagation characteristics of the T-MOF in single mode guidance realm. We made comparisons with those which are based on the experimental and numerical studies. Relative errors are also reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Optimization of cathodic arc deposition and pulsed plasma melting techniques for growing smooth superconducting Pb photoemissive films for SRF injectors

Superconducting photoinjectors have a potential to be the optimal solution for moderate and high current cw operating free electron lasers. For this application, a superconducting lead (Pb) cathode has been proposed to simplify the cathode integration into a 1.3 GHz, TESLA-type, 1.6-cell long purely superconducting gun cavity. In the proposed design, a lead film several micrometres thick is deposited onto a niobium plug attached to the cavity back wall. Traditional lead deposition techniques usually produce very non-uniform emission surfaces and often result in a poor adhesion of the layer. A pulsed plasma melting procedure reducing the non-uniformity of the lead photocathodes is presented. In order to determine the parameters optimal for this procedure, heat transfer from plasma to the film was first modelled to evaluate melting front penetration range and liquid state duration. The obtained results were verified by surface inspection of witness samples. The optimal procedure was used to prepare a photocathode plug, which was then tested in an electron gun. In conclusion, the quantum efficiency and the value of cavity quality factor have been found to satisfy the requirements for an injector of the European-XFEL facility.

42 ENGINEERING↗
DOE OSTI2018

Polarization-resolved black phosphorus [bP] / molybdenum disulfide [MoS 2 ] mid-wave infrared photodiodes with high detectivity at room temperature

Infrared photodetectors are currently subject to a rapidly expanding application space, with an increasing demand for compact, sensitive and inexpensive detectors. Despite continued advancement, technological factors limit the widespread usage of such detectors, specifically, the need for cooling and the high costs associated with processing of III-V/II-VI semiconductors. Here, black phosphorous (bP)/MoS 2 heterojunction photodiodes are explored as mid-wave infrared (MWIR) detectors. Although previous studies have demonstrated photodiodes using bP, here we significantly improve the performance, showing that such devices can be competitive with conventional MWIR photodetectors. By optimizing the device structure and light management, we demonstrate a two-terminal device that achieves room-temperature external quantum efficiencies (ηe) of 35% and specific detectivities (D*) as high as 1.1 × 10 10 cm Hz 1/2 W -1 in the MWIR region. Furthermore, by leveraging the anisotropic optical properties of bP we demonstrate the first bias-selectable polarization-resolved photodetector that operates without the need for external optics.

42 ENGINEERING↗
DOE OSTI2023

From Optimization to Sampling Through Gradient Flows

Optimization and sampling algorithms play a central role in science and engineering as they enable finding optimal predictions, policies, and recommendations, as well as expected and equilibrium states of complex systems. The notion of “optimality” is formalized by the choice of an objective function, while the notion of an “expected” state is specified by a probabilistic model for the distribution of states. Optimizing rugged objective functions and sampling multimodal distributions is computationally challenging, especially in high-dimensional problems. Here, for this reason, many optimization and sampling methods have been developed by researchers working in disparate fields such as Bayesian statistics, molecular dynamics, genetics, quantum chemistry, machine learning, weather forecasting, econometrics, and medical imaging.

Trillos, N. García↗
DOE OSTI2019

All-Optical Frequency Processor for Networking Applications

Herein, we propose an electro-optic approach for transparent optical networking, in which frequency channels are actively transformed into any desired mapping in a wavelength-multiplexed environment. Based on electro-optic phase modulators and Fourier-transform pulse shapers, our all-optical frequency processor (AFP) is examined numerically for the specific operations of frequency channel hopping and broadcasting, and found capable of implementing these transformations with favorable component requirements. Extending our analysis via a mutual-information–based metric for system optimization, we show how to optimize transformation performance under limited resources in a classical context, contrasting the results with those found using metrics motivated by quantum information, such as fidelity and success probability. Given its compatibility with on-chip implementation, as well as elimination of optical-to-electrical conversion in frequency channel switching, the AFP looks to offer valuable potential in silicon photonic network design, as well as the realization of high-dimensional frequency-bin gates.

42 ENGINEERING↗
DOE OSTI2019

Electronic structure at coarse-grained resolutions from supervised machine learning

Computational studies aimed at understanding conformationally dependent electronic structure in soft materials require a combination of classical and quantum-mechanical simulations, for which the sampling of conformational space can be particularly demanding. Coarse-grained (CG) models provide a means of accessing relevant time scales, but CG configurations must be back-mapped into atomistic representations to perform quantum-chemical calculations, which is computationally intensive and inconsistent with the spatial resolution of the CG models. A machine learning approach, denoted as artificial neural network electronic coarse graining (ANN-ECG), is presented here in which the conformationally dependent electronic structure of a molecule is mapped directly to CG pseudo-atom configurations. By averaging over decimated degrees of freedom, ANN-ECG accelerates simulations by eliminating backmapping and repeated quantum-chemical calculations. The approach is accurate, consistent with the CG spatial resolution, and can be used to identify computationally optimal CG resolutions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Astronomical Spectroscopy with Skipper CCDs: First Results from a Skipper CCD Focal Plane Prototype at SIFS

We present the first on-sky results from an ultra-low-readout-noise Skipper CCD focal plane prototype for the SOAR Integral Field Spectrograph (SIFS). The Skipper CCD focal plane consists of four 6k $\times$ 1k, 15 $\mu$m pixel, fully-depleted, $p$-channel devices that have been thinned to $\sim$250 $\mu$m, backside processed, and treated with an anti-reflective coating. These Skipper CCDs were configured for astronomical spectroscopy, i.e., a single-sample readout noise $< 4.3$\,e$^-$\,rms/pixel, the ability to achieve multi-sample readout noise $\ll 1\,$e$^-$\,rms/pix, full-well capacities $\sim$40,000--65,000 e$^-$, low dark current and charge transfer inefficiency ($\sim 2$ $\times$ $10^{-4}$ e$^-$/pixel/s and 3.44 $\times$ $10^{-7}$, respectively), and an absolute quantum efficiency of $\gtrsim 80\%$ between 450\,nm and 980\,nm ($\gtrsim 90\%$ between 600\,nm and 900\,nm). We optimize the readout sequence timing to achieve sub-electron noise ($\sim 0.5$\,e$^-$\,rms/pix) and photon-counting ($\sim 0.22$\,e$^-$\,rms/pix) readout noise over an area of 2k $\times$ 4k and 110 $\times$ 4k pixels, respectively in a readout time of $\lesssim 17$min. We observed two Lyman-$\alpha$ emitting quasars (HB89\,1159$+$123 and QSO\,J1621$–$0042) at redshift $z \sim 3.5$, two moderate redshift galaxy clusters (CL\,J1001$+$0220 and SPT-CL\,J2040$-$4451), an emission line galaxy at $z = 0.3239$, a candidate member star of the Bo\"{o}tes~II ultra-faint dwarf galaxy, and five CALSPEC spectrophotometric standard stars (HD074000, HD60753, HD106252, HD101452, HD200654). We present charge-quantized, photon-counting observation of the quasar HB89\,1159$+$123 and show the detector sensitivity increase for faint spectral features. We demonstrate signal-to-noise performance improvement for SIFS for observations in the low-background, readout-noise-dominated regime. We outline preliminary scientific studies that will leverage the SIFS-Skipper CCD data to derive new cosmological measurements in the context of dark matter and galaxy evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

SPARTAN (Scalable Probabilistic Application Reconfigurable Tensor Autonomous Network)

The technical founder of Ludwig Computing Inc has been competitively selected for support by Cyclotron Road, a U.S. Department of Energy (DOE) Advanced Manufacturing Office (AMO) Lab-Embedded Entrepreneurship Program (LEEP) through an approved merit review process. Ludwig Computing Inc, supported by the U.S. Department of Energy's Advanced Manufacturing Office through the Cyclotron Road program, has investigated the advantages of probabilistic computing for real-world compute-intensive applications. This research adds to the understanding of alternative computing paradigms by exploring a unique hardware-software co-design that integrates quantum computing methods with nature-inspired problem-solving techniques. The project's focus on areas such as combinatorial optimization, graph analytics, and machine learning demonstrates the potential for significant advancements in computational efficiency and performance. By harnessing natural randomness to streamline large circuits into fewer devices, Ludwig's approach enables massive parallelism, potentially offering higher throughput, speed, and energy efficiency compared to conventional hardware solutions. This work benefits the public by paving the way for more efficient computing solutions that could address complex real-world problems while potentially reducing energy consumption in data-intensive industries.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

Theoretical study of the nitrogen atom hyperfine coupling constant

The nitrogen-atom isotropic hyperfine coupling constant A(iso) is studied as a function of improvements in both the one-particle and n-particle basis sets. The study underscores the importance of diffuse basis functions. For example, the (9s 5p) primitive set of Huzinaga (1965) augmented with an even-tempered diffuse s function yields values for A(iso) that are virtually identical to an energy-optimized (23s 12p) even-tempered set. The A(iso) constant is found to converge relatively quickly with increasing l quantum numbers: d, f, and g functions are estimated to contribute 2.5 + or - 0.2, 0.4 + or - 0.1, and 0.05 + or - 0.05 MHz, respectively. Full CI calibration calculations indicate that very high levels of correlation treatment are required for quantitative results. In addition, a strong coupling is observed between the one-particle and n-particle requirements. The best result, 10.4 MHz, is in excellent agreement with the accurate experimental value of 10.4509 MHz.

Bauschlicher, Charles W., Jr.↗
NASA NTRS1994

Quantum state transfer in double-quantum-well devices

A Monte Carlo simulation of double-quantum-well (DQW) devices is presented in view of analyzing the quantum state transfer (QST) effect. Different structures, based on the AlGaAs/GaAs system, were simulated at 77 and 300 K and optimized in terms of electron transfer and device speed. The analysis revealed the dominant role of the impurity scattering for the QST. Different approaches were used for the optimization of QST devices and basic physical limitations were found in the electron transfer between the QWs. The maximum transfer of electrons from a high to a low mobility well was at best 20%. Negative differential resistance is hampered by the almost linear rather than threshold dependent relation of electron transfer on electric field. By optimizing the doping profile the operation frequency limit could be extended to 260 GHz.

Jakumeit, Jurgen↗
DOE OSTI2024

Astronomical Spectroscopy with Skipper CCDs: First Results from a Skipper CCD Focal Plane Prototype at SIFS

We present the first on-sky results from an ultra-low-readout-noise Skipper CCD focal plane prototype for the SOAR Integral Field Spectrograph (SIFS). The Skipper CCD focal plane consists of four 6k x 1k, 15 $\mu$m pixel, fully-depleted, p-channel devices that have been thinned to ~250 $\mu$m, backside processed, and treated with an anti-reflective coating. These Skipper CCDs were configured for astronomical spectroscopy, i.e., single-sample readout noise < 4.3 e- rms/pixel, the ability to achieve multi-sample readout noise $\ll$ 1 e- rms/pixel, full-well capacities ~40,000-65,000 e-, low dark current and charge transfer inefficiency (~2 x 10$^{-4}$ e-/pixel/s and 3.44 x 10$^{-7}$, respectively), and an absolute quantum efficiency of $\gtrsim$ 80% between 450 nm and 980 nm ($\gtrsim$ 90% between 600 nm and 900 nm). We optimized the readout sequence timing to achieve sub-electron noise (~0.5 e- rms/pixel) in a region of 2k x 4k pixels and photon-counting noise (~0.22 e- rms/pixel) in a region of 220 x 4k pixels, each with a readout time of $\lesssim$ 17 min. We observed two quasars (HB89 1159+123 and QSO J1621-0042) at redshift z ~ 3.5, two high-redshift galaxy clusters (CL J1001+0220 and SPT-CL J2040-4451), an emission line galaxy at z = 0.3239, a candidate member star of the Bo\"{o}tes II ultra-faint dwarf galaxy, and five CALSPEC spectrophotometric standard stars (HD074000, HD60753, HD106252, HD101452, HD200654). We present charge-quantized, photon-counting observations of the quasar HB89 1159+123 and show the detector sensitivity increase for faint spectral features. We demonstrate signal-to-noise performance improvements for SIFS observations in the low-background, readout-noise-dominated regime. We outline scientific studies that will leverage the SIFS-Skipper CCD data and new detector architectures that utilize the Skipper floating gate amplifier with faster readout times.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Learning Quantum States and Unitaries of Bounded Gate Complexity

While quantum state tomography is notoriously hard, most states hold little interest to practically minded tomographers. Given that states and unitaries appearing in nature are of bounded gate complexity, it is natural to ask if efficient learning becomes possible. In this work, we prove that to learn a state generated by a quantum circuit with G two-qubit gates to a small trace distance, a sample complexity scaling linearly in G is necessary and sufficient. We also prove that the optimal query complexity to learn a unitary generated by G gates to a small average-case error scales linearly in G . While sample-efficient learning can be achieved, we show that under reasonable cryptographic conjectures, the computational complexity for learning states and unitaries of gate complexity G must scale exponentially in G . We illustrate how these results establish fundamental limitations on the expressivity of quantum machine-learning models and provide new perspectives on no-free-lunch theorems in unitary learning. Together, our results answer how the complexity of learning quantum states and unitaries relate to the complexity of creating these states and unitaries. Published by the American Physical Society 2024

Zhao, Haimeng (ORCID:0000000166751489)↗