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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Emission of photons by positrons channeled in single crystals near an energy of 100 GeV

Emission by 120-GeV positrons in the channeling regime in the (011) plane of a silicon single crystal has been considered. Trajectories of positrons under different initial conditions have been calculated within the theory of nonlinear oscillations. The amplitude distribution function of channeled particles has been determined taking into account the nonlinearity of their motion. The intensity of radiation under various initial conditions has been calculated by two different methods. These results can be useful for comparison with experimental data at energies of positrons beginning with 100 GeV and higher.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Resonance Extraction from the Finite Volume

The spectrum of excited hadrons becomes accessible in simulations of Quantum Chromodynamics on the lattice. Extensions of Lüscher's method allow to address multi-channel scattering problems using moving frames or modified boundary conditions to obtain more eigenvalues in finite volume. As these are at different energies, interpolations are needed to relate different eigenvalues and to help determine the amplitude. Expanding the T- or the K-matrix locally provides a controlled scheme by removing the known non-analyticities of thresholds. This can be stabilized by using Chiral Perturbation Theory. Different examples to determine resonance pole parameters and to disentangle resonances from thresholds are dis- cussed, like the scalar meson f0(980) and the excited baryons N(1535)1/2^- and Lambda(1405)1/2^-.

Doring, Michael↗
NASA NTRS1998

Simulation of Ultra-Small MOSFETs Using a 2-D Quantum-Corrected Drift-Diffusion Model

We describe an electronic transport model and an implementation approach that respond to the challenges of device modeling for gigascale integration. We use the density-gradient (DG) transport model, which adds tunneling and quantum smoothing of carrier density profiles to the drift-diffusion model. We present the current implementation of the DG model in PROPHET, a partial differential equation solver developed by Lucent Technologies. This implementation approach permits rapid development and enhancement of models, as well as run-time modifications and model switching. We show that even in typical bulk transport devices such as P-N diodes and BJTs, DG quantum effects can significantly modify the I-V characteristics. Quantum effects are shown to be even more significant in small, surface transport devices, such as sub-0.1 micron MOSFETs. In thin-oxide MOS capacitors, we find that quantum effects may reduce gate capacitance by 25% or more. The inclusion of quantum effects in simulations dramatically improves the match between C-V simulations and measurements. Significant quantum corrections also occur in the I-V characteristics of short-channel MOSFETs due to the gate capacitance correction.

Biegel, Bryan A.↗
NASA NTRS2000

Statistical 3D 'Atomistic' Simulation of Decanano MOSFETs

A 3D statistical 'atomistic' simulation technique has been developed to study the effect of the random dopant induced parameter fluctuations in aggressively scaled MOSFETs. Efficient implementation of the 'atomistic' simulation approach has been used to investigate the threshold voltage standard deviation and lowering in the case of uniformly doped MOSFETs, and in fluctuation-resistant architectures utilising epitaxial-layers and delta-doping. The effect of the random doping in the polysilicon gate on the threshold voltage fluctuations has also been thoroughly investigated. The influence of a single-charge trapping on the channel conductivity in decanano MOSFETs is studied in the 'atomistic' framework as well. Quantum effects are taken into consideration in our 'atomistic' simulations using the density gradient formalism.

Asenov, Asen↗
DOE OSTI2016

Possible role of interference, protein noise, and sink effects in nonphotochemical quenching in photosynthetic complexes

Here, we analyze theoretically a simple and consistent quantum mechanical model that reveals the possible role of quantum interference, protein noise, and sink effects in the nonphotochemical quenching (NPQ) in light-harvesting complexes (LHCs). The model consists of a network of five interconnected sites (excitonic states of light-sensitive molecules) responsible for the NPQ mechanism. The model also includes the “damaging” and the dissipative channels. The damaging channel is responsible for production of singlet oxygen and other destructive outcomes. In this model, both damaging and “dissipative” charge transfer channels are described by discrete electron energy levels attached to their sinks, that mimic the continuum part of electron energy spectrum. All five excitonic sites interact with the protein environment that is modeled using a stochastic process. Our approach allowed us to derive the exact and closed system of linear ordinary differential equations for the reduced density matrix and its first momentums. Moreover, these equations are solved numerically including for strong interactions between the light-sensitive molecules and protein environment. As an example, we apply our model to demonstrate possible contributions of quantum interference, protein noise, and sink effects in the NPQ mechanism in the CP29 minor LHC. The numerical simulations show that using proper combination of quantum interference effects, properties of noise, and sinks, one can significantly suppress the damaging channel. Finally, our findings demonstrate the possible role of interference, protein noise, and sink effects for modeling, engineering, and optimizing the performance of the NPQ processes in both natural and artificial light-harvesting complexes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Band-to-band tunneling distance analysis in the heterogate electron–hole bilayer tunnel field-effect transistor

In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron–hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Dual-map framework for noise characterization of quantum computers

In order to understand the capabilities and limitations of quantum computers, it is necessary to develop methods that efficiently characterize and benchmark error channels present on these devices. In this paper, we present a method that faithfully reconstructs a marginal (local) approximation of the effective noise (MATEN) channel, that acts as a single layer at the end of the circuit. We first introduce a dual-map framework that allows us to analytically derive expectation values of observables with respect to noisy circuits. These findings are supported by numerical simulations of the quantum approximate optimization algorithm (QAOA) that also justify the MATEN, even in the presence of nonlocal errors that occur during a circuit. Finally, we demonstrate the performance of the method on Rigetti's Aspen-11 quantum computer for QAOA circuits up to six qubits, successfully predicting the observed measurements on a majority of the qubits.

Sud, James↗
DOE OSTI2018

Dynamical signature of fractionalization at a deconfined quantum critical point

Deconfined quantum critical points govern continuous quantum phase transitions at which fractionalized (deconfined) degrees of freedom emerge. Here we study dynamical signatures of the fractionalized excitations in a quantum magnet (the easy-plane J-Q model) that realize a deconfined quantum critical point with emergent O(4) symmetry. By means of large-scale quantum Monte Carlo simulations and stochastic analytic continuation of imaginary-time correlation functions, we obtain the dynamic spin-structure factors in the $S^x$ and $S^z$ channels. In both channels, we observe broad continua that originate from the deconfined excitations. We further identify several distinct spectral features of the deconfined quantum critical point, including the lower edge of the continuum and its form factor on moving through the Brillouin zone. We provide field-theoretical and lattice model calculations that explain the overall shapes of the computed spectra, which highlight the importance of interactions and gauge fluctuations to explain the spectral-weight distribution. We make further comparisons with the conventional Landau O(2) transition in a different quantum magnet, at which no signatures of fractionalization are observed. The distinctive spectral signatures of the deconfined quantum critical point suggest the feasibility of its experimental detection in neutron scattering and nuclear magnetic resonance experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Application health monitoring for extreme-scale resiliency using cooperative fault management

Resiliency is and will be a critical factor in determining scientific productivity on current and exascale supercomputers, and beyond. Applications oblivious to and incapable of handling transient soft and hard errors could waste supercomputing resources or, worse, yield misleading scientific insights. In this work, we introduce a novel application-driven silent error detection and recovery strategy based on application health monitoring. Our methodology uses application output that follows known patterns, as indicators of an application's health and knowledge that violation of these patterns could be indication of faults. Information from system monitors that report hardware and software health status is used to corroborate faults. Collectively, this information is used by a fault coordinator agent to take preventive and corrective measures by applying computational steering to an application between checkpoints. This cooperative fault management system uses the Fault Tolerance Backplane as a communication channel. The benefits of this framework are demonstrated with two real application case studies, molecular dynamics, and quantum chemistry simulations, on scalable clusters with simulated memory and I/O corruptions. Lastly, the developed approach is general and can be easily applied to other applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Quantum Tunneling of Water in Beryl. A New State of the Water Molecule

When using neutron scattering and ab initio simulations, we document the discovery of a new “quantum tunneling state” of the water molecule confined in 5 Å channels in the mineral beryl, characterized by extended proton and electron delocalization. We observed a number of peaks in the inelastic neutron scattering spectra that were uniquely assigned to water quantum tunneling. Additionally, the water proton momentum distribution was measured with deep inelastic neutron scattering, which directly revealed coherent delocalization of the protons in the ground state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Self-action of Bessel wave packets in a system of coupled light guides and formation of light bullets

The self-action of two-dimensional and three-dimensional Bessel wave packets in a system of coupled light guides is considered using the discrete nonlinear Schrödinger equation. The features of the self-action of such wave fields are related to their initial strong spatial inhomogeneity. The numerical simulation shows that for the field amplitude exceeding a critical value, the development of an instability typical of a medium with the cubic nonlinearity is observed. Various regimes are studied: the self-channeling of a wave beam in one light guide at powers not strongly exceeding a critical value, the formation of the “kaleidoscopic” picture of a wave packet during the propagation of higher-power radiation along a stratified medium, the formation of light bullets during competition between self-focusing and modulation instabilities in the case of three-dimensional wave packets, etc. In the problem of laser pulse shortening, the situation is considered when the wave-field stratification in the transverse direction dominates. This process is accompanied by the self-compression of laser pulses in well enough separated light guides. The efficiency of conversion of the initial Bessel field distribution to two flying parallel light bullets is about 50%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum algorithm to simulate Lindblad master equations

We present a quantum algorithm for simulating a family of Markovian master equations that can be realized through a probabilistic application of unitary channels and state preparation. Our approach employs a second-order product formula for the Lindblad master equation, achieved by decomposing the dynamics into dissipative and Hamiltonian components and replacing the dissipative segments with randomly compiled, easily implementable elements. The sampling approach eliminates the need for ancillary qubits to simulate the dissipation process and reduces the gate complexity in terms of the number of jump operators. We provide a rigorous performance analysis of the algorithm. We also extend the algorithm to time-dependent Lindblad equations, generalize the family of Markovian master equations it can be applied to, and explore applications beyond the Markovian noise model. A new error bound, in terms of the diamond norm, for second-order product formulas for time-dependent Liouvillians is provided that might be of independent interest. Published by the American Physical Society 2025

Borras, Evan (ORCID:000900017709037X)↗
DOE OSTI2020

Imaging multiphoton ionization dynamics of CH 3 I at a high repetition rate XUV free-electron laser

XUV multiphoton ionization of molecules is commonly used in free-electron laser experiments to study charge transfer dynamics. However, molecular dissociation and electron dynamics, such as multiple photon absorption, Auger decay, and charge transfer, often happen on competing time scales, and the contributions of individual processes can be difficult to unravel. We experimentally investigate the Coulomb explosion dynamics of methyl iodide upon core–hole ionization of the shallow inner-shell of iodine (4d) and classically simulate the fragmentation by phenomenologically introducing ionization dynamics and charge transfer. Under our experimental conditions with medium fluence and relatively long XUV pulses (~75 fs), we find that fast Auger decay prior to charge transfer significantly contributes to the charging mechanism, leading to a yield enhancement of higher carbon charge states upon molecular dissociation. Furthermore, we argue for the existence of another charging mechanism for the weak fragmentation channels leading to triply charged carbon atoms. This study shows that classical simulations can be a useful tool to guide the quantum mechanical description of the femtosecond dynamics upon multiphoton absorption in molecular systems.

Optics↗
DOE OSTI2015

Electron mobility enhancement in (100) oxygen-inserted silicon channel

High performance improvement (+88% in peak G{sub m} and >30% in linear and saturation region drain currents) was observed for N-MOSFETs with Oxygen-Inserted (OI) Si channel. From TCAD analysis of the C-V measurement data, the improvement was confirmed to be due to electron mobility enhancement of the OI Si channel (+75% at N{sub inv} = 4.0 × 10{sup 12} cm{sup −2} and +25% at N{sub inv} = 8.0 × 10{sup 12} cm{sup −2}). Raman and high-resolution Rutherford backscattering measurements confirmed that negligible strain is induced in the OI Si layer, and hence, it cannot be used to explain the origin of mobility improvement. Poisson-Schrödinger based quantum mechanical simulation was performed, taking into account phonon, surface roughness and Coulomb scatterings. The OI layer was modeled as a “quasi barrier” region with reference to the Si conduction band edge to confine inversion electrons. Simulation explains the measured electron mobility enhancement as the confinement effect of inversion electrons while the formation of an super-steep retrograde well doping profile in the channel (as a result of dopant diffusion blocking effect accompanied by introduction of the OI layer) also contributes 50%–60% of the mobility improvement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A quantum dot asymmetric self-gated nanowire FET for high sensitive detection

We present a novel device for weak light detection based on self-gated nanowire field effect structure with embedded quantum dots beside the nanowire current channel. The quantum dot with high localization energy will make the device work at high detecting temperature and the nano-channel structure will provide high photocurrent gain. Simulation has been done to optimize the structure, explain the working principle and electrical properties of the devices. The nonlinear current-voltage characteristics have been demonstrated at different temperatures. The responsivity of the device is proven to be more than 4.8 × 10{sup 6}A/W at 50 K.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Securing and Auto-Synchronizing Communication over Free-Space Optics Using Quantum Key Distribution and Chaotic Systems

Free-Space Optical (FSO) communication provides very large bandwidth, relatively low cost, low power, low mass of implementation, and improved security when compared to conventional Free-Space Radio-Frequency (FSRF) systems. In this paper, we demonstrate a communication protocol that demonstrates improved security and longer-range FSO communication, compared to existing FSO security techniques, such as N-slit interferometers. The protocol integrates chaotic communications with Quantum Key Distribution (QKD) techniques. A Lorenz chaotic system, which is inherently secure and auto-synchronized, is utilized for secure data communications over a classical channel, while QKD is used to exchange crucial chaotic system parameters over a secure quantum channel. We also provide a concept of operations for a NASA mission combining chaotic communications and QKD operating synergistically in an end-to-end space communications link. The experimental simulation results and analysis are favorable towards our approach.

Chaotic Communication↗
DOE OSTI2023

Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations

The dehydration of aqueous calcium and magnesium cations is the most fundamental process controlling their reactivity in chemical and biological phenomena, such as the formation of ionic solids or passing through ion channels. It holds particular relevance in light of recent advancements in the development of carbon capture techniques that rely on mineralization for long-term carbon storage. Specifically, dehydration of Ca 2+ and Mg 2+ is a key step in proposed carbon capture processes aiming to exploit the relatively high concentration of dissolved carbon dioxide in seawater via the formation of carbonate minerals from solvated Ca 2+ and Mg 2+ cations for sequestration and storage. Nevertheless, atomic-scale understanding of the dehydration of aqueous Ca 2+ and Mg 2+ cations remains limited. Here, we utilize rare event sampling via density functional theory molecular dynamics and embedded wavefunction theory calculations to elucidate the dehydration dynamics of aqueous Ca 2+ and Mg 2+ . Emphasis is placed on the investigation of the effect pH has on the stability of the different coordination environments. Here, our results reveal significant differences in the dehydration dynamics of the two cations and provide insight into how they may be modulated by pH changes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗