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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum Sensing of Electric Fields Using Spin-Correlated Radical Ion Pairs

Quantum sensing affords the possibility of using quantum entanglement to probe electromagnetic fields with exquisite sensitivity. In this work, we show that a photogenerated spin-correlated radical ion pair (SCRP) can be used to sense an electric field change created at one radical ion of the pair using molecular recognition. The SCRP is generated within a covalent donor–chromophore–acceptor system PXX–PMI–NDI, 1, where PXX = peri-xanthenoxanthene, PMI = 1,6-bis(p-t-butylphenoxy)perylene-3,4-dicarboximide, and NDI = naphthalene-1,8:4,5-bis(dicarboximide). The electron-rich PXX donor in 1 acts as a guest molecule that can be encapsulated selectively by a tetracationic cyclophane ExBox4+ host to give a supramolecular complex 1 ⊂ ExBox 4+ . Selective photoexcitation of the PMI chromophore results in ultrafast generation of the PXX •+ –PMI–NDI •– SCRP. When PXX is encapsulated by ExBox 4+ , the cyclophane generates an electric field that repels the positive charge on PXX •+ within PXX •+ –PMI–NDI •– , reducing the SCRP distance, i.e., the distance between the centers-of-charge on the donor and acceptor. Pulse-EPR measurements are used to measure the coherent oscillations created primarily by the electron–electron dipolar coupling in the SCRP, which yields the distance between the two charges (spins) of PXX •+ –PMI–NDI •– . Here, the experimental results show that the distance between PXX •+ and NDI •– decreases when ExBox 4+ encapsulates PXX •+ , which demonstrates that the SCRP can function as a quantum sensor to detect electric field changes in the vicinity of the radical ions.

Anions↗
DOE OSTI2015

Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels

This work presents a computational study of charge hopping dynamics along a one-dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time dependent square displacements are calculated directly from numerical solutions of Pauli master equations, for five different rate kernels: exact Fermi golden rule (FGR) rate expression, stationary phase interpolation (SPI) approximation, semiclassical (SC) approximation, classical Marcus rate expression, and Miller-Abrahams expression. All results demonstrate diffusive behavior in the steady state limit. The results based on the FGR rate expression show that the charge transport in the quantum bath can be much more sensitive to the disorder than the prediction from the classical Marcus expression. While the SPI approximation captures this general trend reasonably well, the SC approximation tends to be unreliable at both quantitative and qualitative levels and becomes even worse than the classical Marcus expression under certain conditions. Furthermore, these results offer useful guidance in the choice of approximate rate kernels for larger-scale simulations and also demonstrate significant but fragile positive effects of quantum environments on the charge hopping dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Next-generation in vivo optical imaging with short-wave infrared quantum dots

For in vivo imaging, the short-wavelength infrared region (SWIR; 1,000–2,000 nm) provides several advantages over the visible and near-infrared regions: general lack of autofluorescence, low light absorption by blood and tissue, and reduced scattering. However, the lack of versatile and functional SWIR emitters has prevented the general adoption of SWIR imaging by the biomedical research community. In this work, we introduce a class of high-quality SWIR-emissive indium-arsenide-based quantum dots that are readily modifiable for various functional imaging applications, and that exhibit narrow and size-tunable emission and a dramatically higher emission quantum yield than previously described SWIR probes. To demonstrate the unprecedented combination of deep penetration, high spatial resolution, multicolour imaging and fast acquisition speed afforded by the SWIR quantum dots, we quantified, in mice, the metabolic turnover rates of lipoproteins in several organs simultaneously and in real time as well as heartbeat and breathing rates in awake and unrestrained animals, and generated detailed three-dimensional quantitative flow maps of the mouse brain vasculature.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

Electroluminescence of quantum-dash-based quantum cascade laser structures

We developed two mid-infrared quantum cascade structures based on InAs quantum dashes. The dashes were embedded either in AlInGaAs lattice-matched to InP or in tensile-strained AlInAs. The devices emit between 7 and 11 {mu}m and are a step forward in the development of quantum cascade lasers based on 3-D confined active regions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region

Ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) were successfully applied to Cu(II) embedded in water to elucidate structure and to understand dynamics of ligand exchange mechanism. From the simulation studies, it was found that using an extended large quantum mechanical region including two shells of hydration is required for a better description of the dynamics of exchanging water molecules. The structural features characterized by radial distribution function, angular distribution function and other analytical parameters were consistent with experimental data. The major outcome of this study was the dynamics of exchange mechanism and reactions in the first hydration shell that could not be studied so far. The dynamical data such as mean residence time of the first shell water molecules and other relevant data from the simulations are close to the results determined experimentally. Another major characteristic of hydrated Cu(II) is the Jahn-Teller distortion which was also successfully reproduced, leading to the final conclusion that the dominating aqua complex is a 6-coordinated species. The ab initio QMCF-MD formalism proved again its capabilities of unraveling even ambiguous properties of hydrated species that are far difficult to explore by any conventional quantum mechanics/molecular mechanics (QM/MM) approach or experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Suppression of the quantum-confined Stark effect in Al{sub x}Ga{sub 1−x}N/Al{sub y}Ga{sub 1−y}N corrugated quantum wells

We report comparative studies of 6-nm-thick Al{sub x}Ga{sub 1−x}N/Al{sub y}Ga{sub 1−y}N pyroelectric quantum wells (QWs) grown by plasma-assisted molecular beam epitaxy on c-sapphire substrates with a thick AlN buffer deposited under different growth conditions. The Al-rich growth conditions result in a 2D growth mode and formation of a planar QW, whereas the N-rich conditions lead to a 3D growth mode and formation of a QW corrugated on the size scale of 200–300 nm. Time-resolved photoluminescence (PL) measurements reveal a strong quantum-confined Stark effect in the planar QW, manifested by a long PL lifetime and a red shift of the PL line. In the corrugated QW, the emission line emerges 200 meV higher in energy, the low-temperature PL lifetime is 40 times shorter, and the PL intensity is stronger (∼4 times at 4.5 K and ∼60 times at 300 K). The improved emission properties are explained by suppression of the quantum-confined Stark effect due to the reduction of the built-in electric field within the QW planes, which are not normal to the [0001] direction, enhanced carrier localization, and improved efficiency of light extraction.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Influence of the electron-exchange and quantum shielding on the bremsstrahlung spectrum in degenerate quantum plasmas

The influence of the electron-exchange and quantum shielding on the bremsstrahlung spectrum is investigated in degenerate quantum plasmas. The impact-parameter analysis with the Shukla-Eliasson potential is applied to obtain the electron-ion bremsstrahlung radiation cross section as a function of the impact parameter, photon energy, projectile energy, electron-exchange parameter, Fermi energy, and plasmon energy. The result shows that the electron-exchange effect strongly enhances the bremsstrahlung radiation spectrum in degenerate quantum plasmas. It is also shown that the influence of the electron-exchange broadens the photon emission range in the electron-ion bremsstrahlung process. It is found that the electron-exchange effect focuses the bremsstrahlung photon energy in the soft photon domain. In addition, it is found that the bremsstrahlung radiation cross section increases with an increase of the Fermi energy and, however, decreases with increasing plasmon energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Quantum-ring spin interference device tuned by quantum point contacts

We introduce a spin-interference device that comprises a quantum ring (QR) with three embedded quantum point contacts (QPCs) and study theoretically its spin transport properties in the presence of Rashba spin-orbit interaction. Two of the QPCs conform the lead-to-ring junctions while a third one is placed symmetrically in the upper arm of the QR. Using an appropriate scattering model for the QPCs and the S-matrix scattering approach, we analyze the role of the QPCs on the Aharonov-Bohm (AB) and Aharonov-Casher (AC) conductance oscillations of the QR-device. Exact formulas are obtained for the spin-resolved conductances of the QR-device as a function of the confinement of the QPCs and the AB/AC phases. Conditions for the appearance of resonances and anti-resonances in the spin-conductance are derived and discussed. We predict very distinctive variations of the QR-conductance oscillations not seen in previous QR proposals. In particular, we find that the interference pattern in the QR can be manipulated to a large extend by varying electrically the lead-to-ring topological parameters. The latter can be used to modulate the AB and AC phases by applying gate voltage only. We have shown also that the conductance oscillations exhibits a crossover to well-defined resonances as the lateral QPC confinement strength is increased, mapping the eigenenergies of the QR. In addition, unique features of the conductance arise by varying the aperture of the upper-arm QPC and the Rashba spin-orbit coupling. Our results may be of relevance for promising spin-orbitronics devices based on quantum interference mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Investigation of quantum confinement behavior of zinc sulphide quantum dots synthesized via various chemical methods

In this work, undoped and Ag-doped ZnS quantum dots were synthesized using various chemical methods. The products were characterized using X-ray diffraction (XRD), UV-visible spectroscopy and Photoluminescence spectroscopy. Our results revealed that the size of the as-prepared samples range from 1–6 nm in diameter and have a cubic zinc-blende structure. Also, we observed the emission of different wavelength of light from different sized quantum dots of the same material due to quantum confinement effect. The results will be presented in detail and ZnS can be a potential candidate for optical device development and applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

History dependent quantum random walks as quantum lattice gas automata

Quantum Random Walks (QRW) were first defined as one-particle sectors of Quantum Lattice Gas Automata (QLGA). Recently, they have been generalized to include history dependence, either on previous coin (internal, i.e., spin or velocity) states or on previous position states. These models have the goal of studying the transition to classicality, or more generally, changes in the performance of quantum walks in algorithmic applications. We show that several history dependent QRW can be identified as one-particle sectors of QLGA. This provides a unifying conceptual framework for these models in which the extra degrees of freedom required to store the history information arise naturally as geometrical degrees of freedom on the lattice.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Linear-algebraic bath transformation for simulating complex open quantum systems

In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath can be transformed into a nearest-neighbor interacting chain of oscillators. The chain-bath model has been widely used in renormalization group approaches. The transformation can be obtained by recursion relations or orthogonal polynomials. Based on a simple linear algebraic approach, we propose a bath partition strategy to reduce the system-bath coupling strength. As a result, the non-interacting star-bath is transformed into a set of weakly coupled multiple parallel chains. Furthermore, the transformed bath model allows complex problems to be practically implemented on quantum simulators, and it can also be employed in various numerical simulations of open quantum dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Consistency tests of classical and quantum models for a quantum annealer

Lately the question of whether the D-Wave processors exhibit large-scale quantum behavior or can be described by a classical model has attracted significant interest. In this work we address this question by studying a 503 qubit D-Wave Two device in the "black box" model, i.e., by studying its input-output behavior. Our work generalizes an approach introduced in Boixo et al. [Nat. Commun. 4, 2067 (2013)], and uses groups of up to 20 qubits to realize a transverse Ising model evolution with a ground state degeneracy whose distribution acts as a sensitive probe that distinguishes classical and quantum models for the D-Wave device. Our findings rule out all classical models proposed to date for the device and provide evidence that an open system quantum dynamical description of the device that starts from a quantized energy level structure is well justified, even in the presence of relevant thermal excitations and a small value of the ratio of the single-qubit decoherence time to the annealing time.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Transformer quantum state: A multipurpose model for quantum many-body problems

Here, inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific models, TQS can generate the entire phase diagram, predict field strengths with experimental measurements, and transfer such a knowledge to new systems it has never been trained on before, all within a single model. With specific tasks, fine-tuning the TQS produces accurate results with small computational cost. Versatile by design, TQS can be easily adapted to new tasks, thereby pointing towards a general-purpose model for various challenging quantum problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Energy density matrix formalism for interacting quantum systems: a quantum Monte Carlo study

We develop an energy density matrix that parallels the one-body reduced density matrix (1RDM) for many-body quantum systems. Just as the density matrix gives access to the number density and occupation numbers, the energy density matrix yields the energy density and orbital occupation energies. The eigenvectors of the matrix provide a natural orbital partitioning of the energy density while the eigenvalues comprise a single particle energy spectrum obeying a total energy sum rule. For mean-field systems the energy density matrix recovers the exact spectrum. When correlation becomes important, the occupation energies resemble quasiparticle energies in some respects. We explore the occupation energy spectrum for the finite 3D homogeneous electron gas in the metallic regime and an isolated oxygen atom with ground state quantum Monte Carlo techniques imple- mented in the QMCPACK simulation code. The occupation energy spectrum for the homogeneous electron gas can be described by an effective mass below the Fermi level. Above the Fermi level evanescent behavior in the occupation energies is observed in similar fashion to the occupation numbers of the 1RDM. A direct comparison with total energy differences demonstrates a quantita- tive connection between the occupation energies and electron addition and removal energies for the electron gas. For the oxygen atom, the association between the ground state occupation energies and particle addition and removal energies becomes only qualitative. The energy density matrix provides a new avenue for describing energetics with quantum Monte Carlo methods which have traditionally been limited to total energies.

density matrix↗
DOE OSTI2023

Preparations for quantum simulations of quantum chromodynamics in 1+1 dimensions. II. Single-baryon β-decay in real time

Here, a framework for quantum simulations of real-time weak decays of hadrons and nuclei in a two-flavor lattice theory in one spatial dimension is presented. A single generation of the Standard Model is found to require 16 qubits per spatial lattice site after mapping to spin operators via the Jordan-Wigner transformation. Both quantum chromodynamics and flavor-changing weak interactions are included in the dynamics, the latter through four-Fermi effective operators. Quantum circuits that implement time evolution in this lattice theory are developed and run on Quantinuum’s H1-1 20-qubit trapped ion system to simulate the β-decay of a single baryon on one lattice site. These simulations include the initial state preparation and are performed for both one and two Trotter time steps. The potential intrinsic error-correction properties of this type of lattice theory are discussed, and the leading lattice Hamiltonian required to simulate 0νββ-decay of nuclei induced by a neutrino Majorana mass term is provided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Event Horizon Telescope observations as probes for quantum structure of astrophysical black holes

The need for a consistent quantum evolution for black holes has led to proposals that their semiclassical description is modified not just near the singularity, but at horizon or larger scales. If such modifications extend beyond the horizon, they influence regions accessible to distant observeration. Natural candidates for these modifications behave like metric fluctuations, with characteristic length and time scales set by the horizon radius. In this study, we investigate the possibility of using the Event Horizon Telescope to observe these effects, if they have a strength sufficient to make quantum evolution consistent with unitarity. We find that such quantum fluctuations can introduce a strong time dependence for the shape and size of the shadow that a black hole casts on its surrounding emission. For the black hole in the center of the Milky Way, detecting the rapid time variability of its shadow will require non-imaging timing techniques. However, for the much larger black hole in the center of the M87 galaxy, a variable black-hole shadow, if present with these parameters, would be readily observable in the individual snapshots that will be obtained by the Event Horizon Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗