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Results for “hybrid quantum processing”

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.

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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Rare earth (Eu{sup 3+}, Tb{sup 3+}) centered composite gels Si-O-M (M = B, Ti) through hexafluoroacetyl-acetone building block: Sol-gel preparation, characterization and photoluminescence

Highlights: Black-Right-Pointing-Pointer Composite gel of Si-O-M (M = B, Ti). Black-Right-Pointing-Pointer Hybrids with Si-O-B possess favorable luminescence property. Black-Right-Pointing-Pointer Sol-gel process of different alkoxides. -- Abstract: This report focuses on the syntheses of a series of novel photoactive composite xerogels materials in which the functionalized hexafluoroacetylacetone (HFAASi) organic components are grafted into the different inorganic networks (SiO{sub 2}-B{sub 2}O{sub 3} or SiO{sub 2}-TiO{sub 2}) via covalent bonds through a sol-gel process. Subsequently, the physical characterization and especially photoluminescent properties of the resulting xerogel materials are studied in detail. Except for composite xerogels linked to SiO{sub 2}-TiO{sub 2} networks, all of these composite xerogels exhibit homogeneous microstructures and morphologies, suggesting that molecular-based materials are obtained with strong covalent bonds between the organic {beta}-diketone ligand and inorganic matrices. In addition, the ternary rare earth composite gels present stronger luminescent intensities, longer lifetimes, and higher luminescent quantum efficiencies than the binary ones, indicating that the introduction of the second ligands (phen) can sensitize the luminescent emission of the rare earth ions in the ternary hybrid systems. It should be especially noted that these composite xerogels based on Si-O-B networks possess not only higher thermal stability but also stronger luminescent intensities than the other systems linked to different inorganic networks.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum-classical hybrid algorithm for the simulation of all-electron correlation

While chemical systems containing hundreds to thousands of electrons remain beyond the reach of quantum devices, hybrid quantum-classical algorithms present a promising pathway toward a quantum advantage. Hybrid algorithms treat the exponentially scaling part of the calculation-the static correlation-on the quantum computer and the non-exponentially scaling part-the dynamic correlation-on the classical computer. While a variety of algorithms have been proposed, the dependence of many methods on the total wave function limits the development of easy-to-use classical post-processing implementations. Here, we present a novel combination of quantum and classical algorithms, which computes the all-electron energy of a strongly correlated molecular system on the classical computer from the 2-electron reduced density matrix (2-RDM) evaluated on the quantum device. Significantly, we circumvent the wave function in the all-electron calculations by using density matrix methods that only require input of the statically correlated 2-RDM. Although the algorithm is completely general, we test it with two classical density matrix methods, the anti-Hermitian contracted Schrödinger equation (ACSE) and multiconfiguration pair-density functional theories, using the recently developed quantum ACSE method for simulating the statically correlated 2-RDM. Furthermore, we obtain experimental accuracy for the relative energies of all three benzyne isomers and thereby demonstrate the ability of the developed algorithm to achieve chemically relevant and accurate results on noisy intermediate-scale quantum devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Toward Stable Deep-Blue Luminescent Colloidal Lead Halide Perovskite Nanoplatelets: Systematic Photostability Investigation

Colloidal lead halide perovskite nanocrystals and nanoplatelets have emerged as promising semiconductor nanomaterials because of their spectral tunability, facile processability, and bright emission with high color purity. In particular, strong quantum and dielectric confinement make atomically thin colloidal lead bromide perovskite nanoplatelets a favorable candidate for next-generation deep-blue-emitting (λ max = 437 nm) materials. However, poor photostability poses a critical challenge; colloidal nanoplatelets suffer from photobleaching or transformation into thicker, less-confined nanostructures with red-shifted emission upon UV irradiation. In this study, we synthesize deep-blue-emitting organic–inorganic hybrid perovskite nanoplatelets (formula: L 2 [ABX 3 ]BX 4 , L: butylammonium and octylammonium, A: methylammonium or formamidinium, B: lead, and X: bromide or iodide) with large lateral dimension (~1 μm) by ligand-assisted reprecipitation and systematically investigate the factors that affect the photostability of those nanoplatelets. We find that freshness of the prepared precursor solutions for ligand-assisted reprecipitation is critical to obtain better stability with high photoluminescence quantum yield of perovskite nanoplatelets. Photobleaching is found to result from intrinsic instability of the perovskite lattice against UV irradiation in nanoplatelets, whereas transformation into thicker nanostructures results from extrinsic factors—moisture, primarily. Furthermore, we observe that substitution of the organic cation from formamidinium to methylammonium and addition of excess alkylammonium bromide ligands significantly enhance both the ambient and photostability. Lastly, we demonstrate that the dropcast film of methylammonium lead bromide nanoplatelets with excess alkylammonium bromide ligands shows dramatically improved stability both under UV irradiation and under ambient conditions. Lastly, this study expands our understanding of the factors that affect perovskite nanoplatelet photostability and opens up new possibilities for the fabrication of stable perovskite nanoplatelet-based optoelectronic devices.

2D↗
DOE OSTI2013

WIDE-FIELD WIDE-BAND INTERFEROMETRIC IMAGING: THE WB A-PROJECTION AND HYBRID ALGORITHMS

Variations of the antenna primary beam (PB) pattern as a function of time, frequency, and polarization form one of the dominant direction-dependent effects at most radio frequency bands. These gains may also vary from antenna to antenna. The A-Projection algorithm, published earlier, accounts for the effects of the narrow-band antenna PB in full polarization. In this paper, we present the wide-band A-Projection algorithm (WB A-Projection) to include the effects of wide bandwidth in the A-term itself and show that the resulting algorithm simultaneously corrects for the time, frequency, and polarization dependence of the PB. We discuss the combination of the WB A-Projection and the multi-term multi-frequency synthesis (MT-MFS) algorithm for simultaneous mapping of the sky brightness distribution and the spectral index distribution across a wide field of view. We also discuss the use of the narrow-band A-Projection algorithm in hybrid imaging schemes that account for the frequency dependence of the PB in the image domain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A novel hardmask-to-substrate pattern transfer method for creating 3D, multi-level, hierarchical, high aspect-ratio structures for applications in microfluidics and cooling technologies

Abstract This letter solves a major hurdle that mars photolithography-based fabrication of micro-mesoscale structures in silicon. Conventional photolithography is usually performed on smooth, flat wafer surfaces to lay a 2D design and subsequently etch it to create single-level features. It is, however, unable to process non-flat surfaces or already etched wafers and create more than one level in the structure. In this study, we have described a novel cleanroom-based process flow that allows for easy creation of such multi-level, hierarchical 3D structures in a substrate. This is achieved by introducing an ultra-thin sacrificial silicon dioxide hardmask layer on the substrate which is first 3D patterned via multiple rounds of lithography. This 3D pattern is then scaled vertically by a factor of 200–300 and transferred to the substrate underneath via a single shot deep etching step. The proposed method is also easily characterizable—using features of different topographies and dimensions, the etch rates and selectivities were quantified; this characterization information was later used while fabricating specific target structures. Furthermore, this study comprehensively compares the novel pattern transfer technique to already existing methods of creating multi-level structures, like grayscale lithography and chip stacking. The proposed process was found to be cheaper, faster, and easier to standardize compared to other methods—this made the overall process more reliable and repeatable. We hope it will encourage more research into hybrid structures that hold the key to dramatic performance improvements in several micro-mesoscale devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Hybrid discrete/continuum algorithms for stochastic reaction networks

Direct solutions of the Chemical Master Equation (CME) governing Stochastic Reaction Networks (SRNs) are generally prohibitively expensive due to excessive numbers of possible discrete states in such systems. To enhance computational efficiency we develop a hybrid approach where the evolution of states with low molecule counts is treated with the discrete CME model while that of states with large molecule counts is modeled by the continuum Fokker–Planck equation. The Fokker–Planck equation is discretized using a 2nd order finite volume approach with appropriate treatment of flux components. The numerical construction at the interface between the discrete and continuum regions implements the transfer of probability reaction by reaction according to the stoichiometry of the system. The performance of this novel hybrid approach is explored for a two-species circadian model with computational efficiency gains of about one order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Prospects for Bioinspired Single-Photon Detection Using Nanotube-Chromophore Hybrids

The human eye is an exquisite photodetection system with the ability to detect single photons. The process of vision is initiated by single-photon absorption in the molecule retinal, triggering a cascade of complex chemical processes that eventually lead to the generation of an electrical impulse. Here, we analyze the single-photon detection prospects for an architecture inspired by the human eye: field-effect transistors employing carbon nanotubes functionalized with chromophores. We employ non-equilibrium quantum transport simulations of realistic devices to reveal device response upon absorption of a single photon. We establish the parameters that determine the strength of the response such as the magnitude and orientation of molecular dipole(s), as well as the arrangements of chromophores on carbon nanotubes. Moreover, we show that functionalization of a single nanotube with multiple chromophores allows for number resolution, whereby the number of photons in an incoming light packet can be determined. Finally, we assess the performance prospects by calculating the dark count rate, and we identify the most promising architectures and regimes of operation.

Science & Technology - Other Topics↗
DOE OSTI2016

Large tuning of narrow-beam terahertz plasmonic lasers operating at 78 K

A new tuning mechanism is demonstrated for single-mode metal-clad plasmonic lasers, in which the refractive-index of the laser’s surrounding medium affects the resonant-cavity mode in the same vein as the refractive-index of gain medium inside the cavity. Reversible, continuous, and mode-hop-free tuning of ~57 GHz is realized for single-mode narrow-beam terahertz plasmonic quantum-cascade lasers (QCLs), which is demonstrated at a much more practical temperature of 78 K. The tuning is based on post-process deposition/etching of a dielectric (silicon-dioxide) on a QCL chip that has already been soldered and wire-bonded onto a copper mount. This is a considerably larger tuning range compared to previously reported results for terahertz QCLs with directional far-field radiation patterns. The key enabling mechanism for tuning is a recently developed antenna-feedback scheme for plasmonic lasers, which leads to the generation of hybrid surface-plasmon-polaritons propagating outside the cavity of the laser with a large spatial extent. The effect of dielectric deposition on QCL’s characteristics is investigated in detail including that on maximum operating temperature, peak output power, and far-field radiation patterns. Single-lobed beam with low divergence (<7°) is maintained through the tuning range. The antenna-feedback scheme is ideally suited for modulation of plasmonic lasers and their sensing applications due to the sensitive dependence of spectral and radiative properties of the laser on its surrounding medium.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Liquid-Phase Effects on Adsorption Processes in Heterogeneous Catalysis

Aqueous solvation free energies of adsorption have recently been measured for phenol adsorption on Pt(111). Endergonic solvent effects of ~1 eV suggest solvents dramatically influence a metal catalyst’s activity with significant implications for the catalyst design. However, measurements are indirect and involve adsorption isotherm models, which potentially reduces the reliability of the extracted energy values. Computational, implicit solvation models predict exergonic solvation effects for phenol adsorption, failing to agree with measurements even qualitatively. In this study, an explicit, hybrid quantum mechanical/molecular mechanical approach for computing solvation free energies of adsorption is developed, solvation free energies of phenol adsorption are computed, and experimental data for solvation free energies of phenol adsorption are reanalyzed using multiple adsorption isotherm models. Explicit solvation calculations predict an endergonic solvation free energy for phenol adsorption that agrees well with measurements to within the experimental and force field uncertainties. Computed adsorption free energies of solvation of carbon monoxide, ethylene glycol, benzene, and phenol over the (111) facet of Pt and Cu suggest that liquid water destabilizes all adsorbed species, with the largest impact on the largest adsorbates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Selectively accessing the hotspots of optical nanoantennas by self-aligned dry laser ablation

Plasmonic nanostructures serve as optical antennas for concentrating the energy of incoming light in localized hotspots close to their surface. By positioning nanoemitters in the antenna hotspots, energy transfer is enabled, leading to novel hybrid antenna-emitter-systems, where the antenna can be used to manipulate the optical properties of the nano-objects. The challenge remains how to precisely position emitters within the hotspots. We report a self-aligned process based on dry laser ablation of a calixarene that enables the attachment of molecules within the electromagnetic hotspots at the tips of gold nanocones. Within the laser focus, the ablation threshold is exceeded in nanoscale volumes, leading to selective access of the hotspot areas. A first indication of the site-selective functionalization process is given by attaching fluorescently labelled proteins to the nanocones. In a second example, Raman-active molecules are selectively attached only to nanocones that were previously exposed in the laser focus, which is verified by surface enhanced Raman spectroscopy. Enabling selective functionalization is an important prerequisite e.g. for preparing single photon sources for quantum optical technologies, or multiplexed Raman sensing platforms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Strong Photon‐Magnon Coupling Using a Lithographically Defined Organic Ferrimagnet

Abstract A cavity‐magnonic system composed of a superconducting microwave resonator coupled to a magnon mode hosted by the organic‐based ferrimagnet vanadium tetracyanoethylene (V[TCNE] x ) is demonstrated. This work is motivated by the challenge of scalably integrating a low‐damping magnetic system with planar superconducting circuits. V[TCNE] x has ultra‐low intrinsic damping, can be grown at low processing temperatures on arbitrary substrates, and can be patterned via electron beam lithography. The devices operate in the strong coupling regime, with a cooperativity exceeding 1000 for coupling between the Kittel mode and the resonator mode at T≈0.4 K, suitable for scalable quantum circuit integration. Higher‐order magnon modes are also observed with much narrower linewidths than the Kittel mode. This work paves the way for high‐cooperativity hybrid quantum devices in which magnonic circuits can be designed and fabricated as easily as electrical wires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nanomechanical investigation of thin-film electroceramic/metal-organic framework multilayers

Thin-film multilayer stacks of mechanically hard magnetron sputtered indium tin oxide (ITO) and mechanically soft highly porous surface anchored metal-organic framework (SURMOF) HKUST-1 were studied using nanoindentation. Crystalline, continuous, and monolithic surface anchored MOF thin films were fabricated using a liquid-phase epitaxial growth method. Control over respective fabrication processes allowed for tuning of the thickness of the thin film systems with a high degree of precision. It was found that the mechanical indentation of such thin films is significantly affected by the substrate properties; however, elastic parameters were able to be decoupled for constituent thin-film materials (E{sub ITO} ≈ 96.7 GPa, E{sub HKUST−1} ≈ 22.0 GPa). For indentation of multilayer stacks, it was found that as the layer thicknesses were increased, while holding the relative thickness of ITO and HKUST-1 constant, the resistance to deformation was significantly altered. Such an observation is likely due to small, albeit significant, changes in film texture, interfacial roughness, size effects, and controlling deformation mechanism as a result of increasing material deposition during processing. Such effects may have consequences regarding the rational mechanical design and utilization of MOF-based hybrid thin-film devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

QAOA for Max-Cut requires hundreds of qubits for quantum speed-up

Computational quantum technologies are entering a new phase in which noisy intermediate-scale quantum computers are available, but are still too small to benefit from active error correction. Even with a finite coherence budget to invest in quantum information processing, noisy devices with about 50 qubits are expected to experimentally demonstrate quantum supremacy in the next few years. Defined in terms of artificial tasks, current proposals for quantum supremacy, even if successful, will not help to facilitate solutions to practical problems. In contrast, we believe that future users of quantum computers are interested in actual applications and that noisy quantum devices may still provide value by approximately solving hard combinatorial problems via hybrid classical-quantum algorithms. To lower bound the size of quantum computers with practical utility, we perform realistic simulations of the Quantum Approximate Optimization Algorithm and conclude that quantum speedup will not be attainable, at least for a representative combinatorial problem, until several hundreds of qubits are available.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2011

Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH- in Water

The SN2 mechanism for the reaction of CH3Cl + OH- in aqueous solution was investigated using combined quantum mechanical and molecular mechanics methodology. We analyzed structures of reactant, transition and product states along the reaction pathway. The free energy profile was calculated using the multi-layered representation with the DFT and CCSD(T) level of theory for the quantum-mechanical description of the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process. We find that solvation energy contribution raises the reaction barrier by ~18.9 kcal/mol and the reaction free energy by ~24.5 kcal/mol. The presence of the solvent also induces perturbations in the electronic structure of the solute leading to an increase of 3.5 kcal/mol for the reaction barrier and a decrease of 5.6 kcal/mol for the reaction free energy respectively. Combining the results of two previous calculation results on CHCl3 + OH- and CH2Cl2 + OH- reactions in water, we demonstrate that increase in the chlorination of the methyl group (from CH3Cl to CHCl3) is accompanied by the decrease in the free energy reaction barrier, with the CH3Cl + OH- having the largest barrier among the three reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Lead-Free Organic–Perovskite Hybrid Quantum Wells for Highly Stable Light-Emitting Diodes

Two-dimensional perovskites that could be regarded as natural organic-inorganic hybrid quantum wells (HQWs) are promising for light-emitting diode (LED) applications. High photoluminescence quantum efficiencies (approaching 80%) and extremely narrow emission bandwidth (less than 20 nm) have been demonstrated in their single crystals; however, a reliable electrically driven LED device has not been realized owing to inefficient charge injection and extremely poor stability. Furthermore, the use of toxic lead raises concerns. Here, we report Sn(II)-based organic-perovskite HQWs employing molecularly tailored organic semiconducting barrier layers for efficient and stable LEDs. Utilizing femtosecond transient absorption spectroscopy, we demonstrate the energy transfer from organic barrier to inorganic perovskite emitter occurs faster than the intramolecular charge transfer in the organic layer. Consequently, this process allows efficient conversion of lower-energy emission associated with the organic layer into higher-energy emission from the perovskite layer. Thus, this greatly broadened the candidate pool for the organic layer. Incorporating a bulky small bandgap organic barrier in the HQW, charge transport is enhanced and ion migration is greatly suppressed. We demonstrate a HQW-LED device with pure red emission, a maximum luminance of 3466 cd m -2 , a peak external quantum efficiency up to 3.33%, and an operational stability of over 150 h, which are significantly better than previously reported lead-free perovskite LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

HRSSA – Efficient hybrid stochastic simulation for spatially homogeneous biochemical reaction networks

This paper introduces HRSSA (Hybrid Rejection-based Stochastic Simulation Algorithm), a new efficient hybrid stochastic simulation algorithm for spatially homogeneous biochemical reaction networks. HRSSA is built on top of RSSA, an exact stochastic simulation algorithm which relies on propensity bounds to select next reaction firings and to reduce the average number of reaction propensity updates needed during the simulation. HRSSA exploits the computational advantage of propensity bounds to manage time-varying transition propensities and to apply dynamic partitioning of reactions, which constitute the two most significant bottlenecks of hybrid simulation. A comprehensive set of simulation benchmarks is provided for evaluating performance and accuracy of HRSSA against other state of the art algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Ultrafast terahertz snapshots of excitonic Rydberg states and electronic coherence in an organometal halide perovskite

How photoexcitations evolve into Coulomb-bound electron and hole pairs, called excitons, and unbound charge carriers is a key cross-cutting issue in photovoltaics and optoelectronics. Until now, the initial quantum dynamics following photoexcitation remains elusive in the hybrid perovskite system. Furthermore we reveal excitonic Rydberg states with distinct formation pathways by observing the multiple resonant, internal quantum transitions using ultrafast terahertz quasi-particle transport. Nonequilibrium emergent states evolve with a complex co-existence of excitons, carriers and phonons, where a delayed buildup of excitons under on- and off-resonant pumping conditions allows us to distinguish between the loss of electronic coherence and hot state cooling processes. The nearly ~1 ps dephasing time, efficient electron scattering with discrete terahertz phonons and intermediate binding energy of ~13.5 meV in perovskites are distinct from conventional photovoltaic semiconductors. In addition to providing implications for coherent energy conversion, these are potentially relevant to the development of light-harvesting and electron-transport devices.

14 SOLAR ENERGY↗
DOE OSTI2022

Tensor Network Quantum Virtual Machine for Simulating Quantum Circuits at Exascale

The numerical simulation of quantum circuits is an indispensable tool for development, verification, and validation of hybrid quantum-classical algorithms intended for near-term quantum co-processors. The emergence of exascale high-performance computing (HPC) platforms presents new opportunities for pushing the boundaries of quantum circuit simulation. Here, we present a modernized version of the Tensor Network Quantum Virtual Machine (TNQVM) that serves as the quantum circuit simulation backend in the eXtreme-scale ACCelerator (XACC) framework. The new version is based on the scalable tensor network processing library ExaTN (Exascale Tensor Networks). It provides multiple configurable quantum circuit simulators that perform either an exact quantum circuit simulation via the full tensor network contraction or an approximate simulation via a suitably chosen tensor factorization scheme. Upon necessity, stochastic noise modeling from real quantum processors is incorporated into the simulations by modeling quantum channels with Kraus tensors. By combining the portable XACC quantum programming frontend and the scalable ExaTN numerical processing backend, we introduce an end-to-end virtual quantum development environment that can scale from laptops to future exascale platforms. We report initial benchmarks of our framework, which include a demonstration of the distributed execution, incorporation of quantum decoherence models, and simulation of the random quantum circuits used for the certification of quantum supremacy on Google’s Sycamore superconducting architecture.

Nguyen, Thien↗