Search NASA⌕ Search

SEARCH · Search NASA

Results for “time Green function”

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.

At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Quantum simulation of QED in Coulomb gauge

A recent work considered quantum simulation of Quantum Electrodynamics on a lattice in the Coulomb gauge with gauge degrees of freedom represented in the occupation basis in momentum space. In this work, we consider the more efficient representation of the gauge degrees of freedom in field basis in position space and develop a quantum algorithm for real-time simulation. We show that the continuum Coulomb gauge Hamiltonian is equivalent to the temporal gauge Hamiltonian when acting on physical states consisting of fermion and transverse gauge fields. The Coulomb gauge Hamiltonian is discretized by using the Green’s function of the discrete Laplacian operator under the Dirichlet boundary conditions. Both the continuum Coulomb gauge Hamiltonian and the discretized one proposed here guarantee that the unphysical longitudinal gauge fields are decoupled and commute with the corresponding Hamiltonian. Thus there is no need to impose any constraint. The local gauge field basis and the canonically conjugate variable basis are swapped efficiently using the quantum Fourier transform. We prove that the qubit cost to represent physical states and the gate count for real-time simulation scale polynomially with the lattice size, energy, time, accuracy, and Hamiltonian parameters in lattice units. The gate cost here for implementing the time evolution of the gauge field is reduced at least by a factor on the order of 10 8 for modest lattice size and accuracy level compared with the previous work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Viscosity in water from first-principles and deep-neural-network simulations

Abstract We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory (DFT). In order to cope with the long simulation times necessary to achieve an acceptable statistical accuracy, our ab initio approach is enhanced with deep-neural-network potentials (NNP). This approach is first validated against AIMD results, obtained by using the Perdew–Burke–Ernzerhof (PBE) exchange-correlation functional and paying careful attention to crucial, yet often overlooked, aspects of the statistical data analysis. Then, we train a second NNP to a dataset generated from the Strongly Constrained and Appropriately Normed (SCAN) functional. Once the error resulting from the imperfect prediction of the melting line is offset by referring the simulated temperature to the theoretical melting one, our SCAN predictions of the shear viscosity of water are in very good agreement with experiments.

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

Development of the self-consistent approximation and its application to the problem of magnetoelastic resonance in an inhomogeneous medium

Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green’s function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ε(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green’s function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ε and rms fluctuation Δε of the coupling parameter between waves from the homogeneous case (ε ≠ 0, Δε = 0) to the extremely randomized case (ε = 0, Δε ≠ 0) at various correlation wavenumbers of inhomogeneities k{sub c}. For the limiting case of infinite correlation radius (k{sub c} = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green’s function are obtained. The results calculated for an arbitrary k{sub c} value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green’s functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green’s function of spin waves and a narrow antiresonance on the Green’s function of elastic waves, which was previously predicted in the standard self-consistent approximation, is confirmed. With an increase in the parameter k{sub c}, the Green’s functions calculated in the standard and new approximations approach each other and almost coincide with each other at k{sub c}/k ≥ 0.5. At the same time, the results of this work indicate that the new self-consistent approximation has a certain advantage for studying the problems of stochastic radiophysics in media with long-wavelength inhomogeneities (small k{sub c} values), because it describes both the shape and width of peaks much better than the standard approximation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

DCA_Tools

HPC software for ab-initio, condensed-matter physics, quantum mechanics calculations needs to be built on top of well tested libraries some of which address requirements unique to the programming domain. During the development of the DCA++ code, that we use in our research, we have developed a collection of libraries that may be of use to other computational scientists working in the same or similar domains. The libraries include: a) a pythonic input-language system, b) tensors whose shape is constructed from generalized dimension objects such at time domains. frequency domains, momentum domains, vertex domains et. al. and c) linear algebra operations that resolve to BLA/LAPACK operations when possible. This supports the implementation of Greens functions and operations on them such as are used in condensed matter physics.

Summers, Michael S↗
DOE OSTI2025

Atomic-resolution imaging as a mechanistic tool for studying single-site heterogeneous catalysis

Heterogeneous catalysts dominate the chemical industry but typically feature diverse, incompletely defined active sites. Thus, describing structure-activity relationships, unlike homogeneous catalysts, remains challenging. In contrast, molecularly defined single-site heterogeneous catalysts (SSHCs), using appropriate tools, are poised to address these challenges and provide new avenues for catalysis research and development. The present study explores eco-friendly H 2 production mediated by discrete MoO 2 sites supported on carbon nanohorns (CNHs) and active for alcohol dehydrogenation. While informative, detailed ensemble EXAFS/XANES/XPS, kinetic measurements, and DFT analysis alone cannot provide a full molecular picture of the reaction pathway. Here, using single-molecule atomic-resolution time-resolved electron microscopy (SMART-EM), we propose the identification of four key catalytic intermediates anchored to CNHs and uncover a new reaction pathway involving alkoxide/hemiacetal equilibration and acetal oligomerization. Furthermore, these intermediates are inferred through a combination of theory and SMART-EM, showcasing the potential of SMART-EM as a complementary tool for exploring mechanistic hypotheses in catalysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Sparsified time-dependent Fourier neural operators for fusion simulations

This paper presents a sparsified Fourier neural operator for coupled time-dependent partial differential equations (ST-FNO) as an efficient machine learning surrogate for fluid and particle-based fusion codes such as NIMROD (Non-Ideal Magnetohydrodynamics with Rotation - Open Discussion) and GTC (Gyrokinetic Toroidal Code). ST-FNO leverages the structures in the governing equations and utilizes neural operators to represent Green's function-like numerical operators in the corresponding numerical solvers. Once trained, ST-FNO can rapidly and accurately predict dynamics in fusion devices compared with first-principle numerical algorithms. In general, ST-FNO represents an efficient and accurate machine learning surrogate for numerical simulators for multi-variable nonlinear time-dependent partial differential equations, with the proposed architectures and loss functions. The efficacy of ST-FNO has been demonstrated using quiescent H-mode simulation data from NIMROD and kink-mode simulation data from GTC. The ST-FNO H-mode results show orders of magnitude reduction in memory and central processing unit usage in comparison with the numerical solvers in NIMROD when computing fields over a selected poloidal plane. The ST-FNO kink-mode results achieve a factor of 2 reduction in the number of parameters compared to baseline FNO models without accuracy loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

The Relative Importance of Assumed Infrasound Source Terms and Effects of Atmospheric Models on the Linear Inversion of Infrasound Time Series at the Source Physics Experiment

We invert far-field infrasound data for the equivalent seismoacoustic time-domain moment tensor to assess the effects of variable atmospheric models and source phenomena. The infrasound data were produced by a series of underground chemical explosions that were conducted during the Source Physics Experiment (SPE), which was originally designed to study seismoacoustic signal phenomena. The first goal is to investigate the sensitivity of the inversion to the variability of the estimated atmospheric model. The second goal is to determine the relative contribution of two presumed source mechanisms to the observed infrasonic wavefield. Rather than using actual atmospheric observations to estimate the necessary atmospheric Green’s functions, we build a series of atmospheric models that rely on publicly available, regional-scale atmospheric observations. The atmospheric observations are summarized and interpolated onto a 3D grid to produce a model of sound speed at the time of the experiment. For each of four SPE acoustic datasets that we invert, we produced a suite of three atmospheric models for each chemical explosion event, based on 10 yrs of meteorological data: an average model, which averages the atmospheric conditions for 10 yrs prior to each SPE event, as well as two extrema models. To parameterize the inversion, we assume that the source of infrasonic energy results from the linear combination of explosion-induced surface spall and linear seismic-to-elastic mode conversion at the Earth’s free surface. We find that the inversion yields relatively repeatable results for the estimated spall source. Conversely, the estimated isotropic explosion source is highly variable. This suggests that 1) the majority of the observed acoustic energy is produced by the spall and/or 2) our modeling of the elastic energy, and the subsequent conversion to acoustic energy, is too simplistic.

58 GEOSCIENCES↗
DOE OSTI2019

Temporal changes of seismic velocities in the San Jacinto Fault zone associated with the 2016 M w 5.2 Borrego Springs earthquake

We study temporal changes of seismic velocities associated with the 10 June 2016 Mw 5.2 Borrego Springs earthquake in the San Jacinto fault zone, using nine component Green's function estimates reconstructed from daily cross correlations of ambient noise. The analysed data are recorded by stations in two dense linear arrays, at Dry Wash (DW) and Jackass Flat (JF), crossing the fault surface trace ~3 km northwest and southeast of the event epicentre. The two arrays have 9 and 12 stations each with instrument spacing of 25–100 m. Relative velocity changes (δv/v) are estimated from arrival time changes in the daily correlation coda waveforms compared to a reference stack. The obtained array-average δv/v time-series exhibit changes associated with the Borrego Springs event, superposed with seasonal variations. The earthquake-related changes are characterized by a rapid coseismic velocity drop followed by a gradual recovery. This is consistently observed at both arrays using time- and frequency-domain δv/v analyses with data from different components in various frequency bands. Larger changes at lower frequencies imply that the variations are not limited to the near surface material. A decreasing coseismic velocity reduction with coda wave lapse time indicates larger coseismic structural perturbations in the fault zone and near-fault environment compared to the surrounding rock. Observed larger changes at the DW array compared to the JF array possibly reflect the northwestward rupture directivity of the Borrego Springs earthquake.

Geochemistry & Geophysics↗
DOE OSTI2011

Mode coupling evolution in arbitrary inflationary backgrounds

The evolution of high order correlation functions of a test scalar field in arbitrary inflationary backgrounds is computed. Whenever possible, exact results are derived from quantum field theory calculations. Taking advantage of the fact that such calculations can be mapped, for super-horizon scales, into those of a classical system, we express the expected correlation functions in terms of classical quantities, power spectra, Green functions, that can be easily computed in the long-wavelength limit. Explicit results are presented that extend those already known for a de Sitter background. In particular the expressions of the late time amplitude of bispectrum and trispectrum, as well as the whole high-order correlation structure, are given in terms of the expansion factor behavior. When compared to the case of a de Sitter background, power law inflation and chaotic inflation induced by a massive field are found to induce high order correlation functions the amplitudes of which are amplified by almost one order of magnitude. These results indicate that the dependence of the related non-Gaussian parameters — such as f{sub NL} — on the wave-modes is at percent level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials for the biorefinery: high bio-content, shape memory Kraft lignin-derived non-isocyanate polyurethane foams using a non-toxic protocol

Polyurethanes are among the top six polymers produced in the world and are widely used in the automotive, furniture, construction and appliance industry for their light weight, impact resistance, and insulating properties. However, the use of hazardous diisocyanates used in polyurethane formulations has led many to search for more sustainable alternatives. The lignin component of biomass has been targeted to replace the often toxic and petroleum-derived precursors to polymer synthesis in support of the biorefinery concept where natural materials are used as the feedstock for commodity plastics. The use of lignin is often hampered due to its low reactivity, heterogeneity and the necessity of employing extensive purification and/or functionalization measures to ensure materials are of comparable quality. In this report, a unique method is presented for the synthesis and processing of a non-toxic, non-isocyanate polyurethane foam utilizing unmodified Kraft lignin and a biobased curing agent. Here, raw Kraft lignin is functionalized with green organic carbonates and a non-toxic approach is taken to solubilize the precursors with a curing agent from renewable fatty acids enabling rapid gel-times. For the first time, a NIPU foam from lignin is synthesized while the structure–property relationship of different reaction mixtures is studied demonstrating shape memory capacity and 100% biobased carbon content.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Synthesis and up-conversion luminescence of Er{sup 3+} and Y b{sup 3+} codoped nanocrystalline tetra- (KLaP{sub 4}O{sub 12}) and pentaphosphates (LaP{sub 5}O{sub 14})

The up-converting nanocrystals of KLa{sub 0.95}Er{sub 0.05}Y b{sub x}P{sub 4}O{sub 12} and La{sub 0.95−x}Er{sub 0.05}Y b{sub x}P{sub 5}O{sub 14} were prepared using co-precipitation method. The spectroscopic properties of these materials were investigated in a function of Y b{sup 3+} concentration. The up-conversion emission, power dependence of emission intensities, and the luminescence decay times were investigated. It was found that the green to red and {sup 2}H{sub 11/2} → {sup 4}I{sub 15/2} to {sup 4}S{sub 3/2} → {sup 4}I{sub 15/2} emission intensity ratio were strongly affected by the Y b{sup 3+} concentration. Moreover, the order of up-conversion emission and threshold power rises up with Y b{sup 3+} concentration for {sup 4}S{sub 3/2} → {sup 4}I{sub 15/2} transition. The luminescence decay time of the {sup 4}S{sub 3/2} → {sup 4}I{sub 15/2} emission increases with Y b{sup 3+} concentration while the {sup 4}F{sub 9/2} → {sup 4}I{sub 15/2} emission is independent of dopant concentration. The influence of the Y b{sup 3+} concentration on the up-conversion emission intensities was discussed in terms of concentration dependent hetero looped photon avalanche process. A comparison of the up-conversion properties of KLa{sub 0.95}Er{sub 0.05}Y b{sub x}P{sub 4}O{sub 12} and La{sub 0.95−x}Er{sub 0.05}Y b{sub x}P{sub 5}O{sub 14} nanocrystals was presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Combining different 3-D global and regional seismic wave propagation solvers towards box tomography in the deep Earth

SUMMARY In previous publications, we presented a general framework, which we called ‘box tomography’, that allows the coupling of any two different numerical seismic wave propagation solvers, respectively outside and inside a target region, or ‘box’. The goal of such hybrid wavefield computations is to reduce the cost of computations in the context of full-waveform inversion for structure within the target region, when sources and/or receivers are located at large distances from the box. Previously, we had demonstrated this approach with sources and receivers outside the target region in a 2-D acoustic spherical earth model, and demonstrated and applied this methodology in the 3-D spherical elastic Earth in a continental scale inversion in which all stations were inside the target region. Here we extend the implementation of the approach to the case of a 3-D global elastic earth model in the case where both sources and stations are outside the box. We couple a global 3-D solver, SPECFEM3D_GLOBE, for the computation of the wavefield and Green’s functions in a reference 3-D model, with a regional 3-D solver, RegSEM, for the computation of the wavefield within the box, by means of time-reversal mirrors. We briefly review key theoretical aspects, showing in particular how only the displacement is needed to be stored at the boundary of the box. We provide details of the practical implementation, including the geometrical design of the mirrors, how we deal with different sizes of meshes in the two solvers, and how we address memory-saving through the use of B-spline compression of the recorded wavefield on the mirror. The proposed approach is numerically efficient but also versatile, since adapting it to other solvers is straightforward and does not require any changes in the solver codes themselves, as long as the displacement can be recovered at any point in time and space. We present benchmarks of the hybrid computations against direct computations of the wavefield between a source and an array of stations in a realistic geometry centred in the Yellowstone region, with and without a hypothetical plume within the ‘box’, and with a 1-D or a 3-D background model, down to a period of 20 s. The ultimate goal of this development is for applications in the context of imaging of remote target regions in the deep mantle, such as, for example, Ultra Low Velocity Zones.

Geochemistry & Geophysics↗
DOE OSTI2021

Quantum Spin-Valley Hall Kink States: From Concept to Materials Design

We propose a general and tunable platform to realize high-density arrays of quantum spin-valley Hall kink (QSVHK) states with spin-valley-momentum locking based on a two-dimensional hexagonal topological insulator. Through the analysis of Berry curvature and topological charge, the QSVHK states are found to be topologically protected by the valley-inversion and time-reversal symmetries. Remarkably, the conductance of QSVHK states remains quantized against both nonmagnetic short- and long-range and magnetic long-range disorder, verified by the Green-function calculations. Based on first-principles results and our fabricated samples, we show that QSVHK states, protected with a gap up to 287 meV, can be realized in bismuthene by alloy engineering, surface functionalization, or electric field, supporting nonvolatile applications of spin-valley filters, valves, and waveguides even at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

On the Green's function of the partially diffusion-controlled reversible ABCD reaction for radiation chemistry codes

Several computer codes simulating chemical reactions in particles systems are based on the Green's functions of the diffusion equation (GFDE). Indeed, many types of chemical systems have been simulated using the exact GFDE, which has also become the gold standard for validating other theoretical models. In this work, a simulation algorithm is presented to sample the interparticle distance for partially diffusion-controlled reversible ABCD reaction. This algorithm is considered exact for 2-particles systems, is faster than conventional look-up tables and uses only a few kilobytes of memory. The simulation results obtained with this method are compared with those obtained with the independent reaction times (IRT) method. This work is part of our effort in developing models to understand the role of chemical reactions in the radiation effects on cells and tissues and may eventually be included in event-based models of space radiation risks. However, as many reactions are of this type in biological systems, this algorithm might play a pivotal role in future simulation programs not only in radiation chemistry, but also in the simulation of biochemical networks in time and space as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Exciton thermalization dynamics in monolayer MoS2: A first-principles Boltzmann equation study

Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such processes experimentally, especially on systems such as monolayer transition metal dichalcogenides, where various low-energy excitations pathways can compete for exciton thermalization. Here, we study exciton dynamics due to exciton-phonon scattering in monolayer MoS2 from a first-principles, interacting Green's function approach, to obtain the relaxation and thermalization of low-energy excitons following different initial excitations at different temperatures. We find that the thermalization occurs on a picosecond time scale at 300 K but can increase by an order of magnitude at 100 K. The long total thermalization time, owing to the nature of its excitonic band structure, is dominated by slow spin-flip scattering processes in monolayer MoS2. In contrast, thermalization of excitons in individual spin-aligned and spin-anti-aligned channels can be achieved within a few hundred fs when exciting higher-energy excitons. We further simulate the intensity spectrum of time-resolved angle-resolved photoemission spectroscopy experiments and anticipate that such calculations may serve as a map to correlate spectroscopic signatures with microscopic exciton dynamics.

Chan, Yang-hao↗
DOE OSTI2015

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Engineering highly stable variants of Corynactis californica green fluorescent proteins

Fluorescent proteins (FPs) are versatile biomarkers that facilitate effective detection and tracking of macromolecules of interest in real time. Engineered FPs such as superfolder green fluorescent protein (sfGFP) and superfolder Cherry (sfCherry) have exceptional refolding capability capable of delivering fluorescent readout in harsh environments where most proteins lose their native functions. Our recent work on the development of a split FP from a species of strawberry anemone, Corynactis californica, delivered pairs of fragments with up to threefold faster complementation than split GFP. We present the biophysical, biochemical, and structural characteristics of five full-length variants derived from these split C. californica GFP (ccGFP). These ccGFP variants are more tolerant under chemical denaturation with up to 8 kcal/mol lower unfolding free energy than that of the sfGFP. It is likely that some of these ccGFP variants could be suitable as biomarkers under more adverse environments where sfGFP fails to survive. A structural analysis suggests explanations of the variations in stabilities among the ccGFP variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

MO-D-213-01: Workflow Monitoring for a High Volume Radiation Oncology Center

Purpose: Implement a center wide communication system that increases interdepartmental transparency and accountability while decreasing redundant work and treatment delays by actively monitoring treatment planning workflow. Methods: Intake Management System (IMS), a program developed by ProCure Treatment Centers Inc., is a multi-function database that stores treatment planning process information. It was devised to work with the oncology information system (Mosaiq) to streamline interdepartmental workflow.Each step in the treatment planning process is visually represented and timelines for completion of individual tasks are established within the software. The currently active step of each patient’s planning process is highlighted either red or green according to whether the initially allocated amount of time has passed for the given process. This information is displayed as a Treatment Planning Process Monitor (TPPM), which is shown on screens in the relevant departments throughout the center. This display also includes the individuals who are responsible for each task.IMS is driven by Mosaiq’s quality checklist (QCL) functionality. Each step in the workflow is initiated by a Mosaiq user sending the responsible party a QCL assignment. IMS is connected to Mosaiq and the sending or completing of a QCL updates the associated field in the TPPM to the appropriate status. Results: Approximately one patient a week is identified during the workflow process as needing to have his/her treatment start date modified or resources re-allocated to address the most urgent cases. Being able to identify a realistic timeline for planning each patient and having multiple departments communicate their limitations and time constraints allows for quality plans to be developed and implemented without overburdening any one department. Conclusion: Monitoring the progression of the treatment planning process has increased transparency between departments, which enables efficient communication. Having built-in timelines allows easy prioritization of tasks and resources and facilitates effective time management.

60 APPLIED LIFE SCIENCES↗