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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddle points. A finite differences implementation of the Davidson method that uses only first derivatives of the energy to calculate the lowest eigenvalues and eigenvectors of the hessian is discussed. This method can be implemented in conjunction with geometry optimization methods such as partitioned-rational function optimization (P-RFO) to characterize stationary points on the potential energy surface. With equal ease, it can be combined with interpolation methods that determine TS guess structures, such as the freezing string method, to generate approximate hessian matrices in lieu of full hessians as input to P-RFO for TS optimization. This approach is shown to achieve significant cost savings relative to exact hessian calculation when applied to both stationary point characterization as well as TS optimization. The basic reason is that the present approach scales one power of system size lower since the rate of convergence is approximately independent of the size of the system. Therefore, the finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Note: Increasing dynamic range of digital-to-analog converter using a superconducting quantum interference device

Responses of a superconducting quantum interference device (SQUID) are periodically dependent on magnetic flux coupling to its superconducting ring and the period is a flux quantum (Φ{sub o} = h/2e, where h and e, respectively, express Planck's constant and elementary charge). Using this periodicity, we had proposed a digital to analog converter using a SQUID (SQUID DAC) of first generation with linear current output, interval of which corresponded to Φ{sub o}. Modification for increasing dynamic range by interpolating within each interval is reported. Linearity of the interpolation was also based on the quantum periodicity. A SQUID DAC with dynamic range of about 1.4 × 10{sup 7} was created as a demonstration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spatially indirect radiative recombination in InAlAsSb grown lattice-matched to InP by molecular beam epitaxy

A photoluminescence (PL) spectroscopy study of the bulk quaternary alloy InAlAsSb is presented. Samples were grown lattice-matched to InP by molecular beam epitaxy and two different growth temperatures of 450 °C and 325 °C were compared. Interpolated bandgap energies suggest that the development of this alloy would extend the range of available direct bandgaps attainable in materials lattice-matched to InP to energies as high as 1.81 eV. However, the peak energy of the observed PL emission is anomalously low for samples grown at both temperatures, with the 450 °C sample showing larger deviation from the expected bandgap. A fit of the integrated PL intensity (I) to an I∝P{sup k} dependence, where P is the incident power density, yields characteristic coefficients k = 1.05 and 1.18 for the 450 °C and 325 °C samples, respectively. This indicates that the PL from both samples is dominated by excitonic recombination. A blue-shift in the peak emission energy as a function of P, along with an S-shaped temperature dependence, is observed. These trends are characteristic of spatially-indirect recombination associated with compositional variations. The energy depth of the confining potential, as derived from the thermal quenching of the photoluminescence, is 0.14 eV for the 325 °C sample, which is consistent with the red-shift of the PL emission peak relative to the expected bandgap energy. This suggests that compositional variation is the primary cause of the anomalously low PL emission peak energy. The higher energy PL emission of the 325 °C sample, relative to the 450 °C sample, is consistent with a reduction of the compositional fluctuations. The lower growth temperature is therefore considered more favorable for further growth optimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our “bottom-up” and previous “top-down” approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a “linear for spiky” weak approximation which replaces microscopic “fields” with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics simulations as input to a FEM fluctuating hydrodynamic solver.

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

Electron parallel closures for various ion charge numbers

Electron parallel closures for the ion charge number Z = 1 [J.-Y. Ji and E. D. Held, Phys. Plasmas 21, 122116 (2014)] are extended for 1 ≤ Z ≤ 10. Parameters are then computed for various Z with the same form of the Z = 1 kernels adopted. The parameters are smoothly varying in Z and hence can be used to interpolate parameters and closures for noninteger, effective ion charge numbers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address this problem. The key idea behind our approach is to introduce a Bayesian correction algorithm that uses functional derivatives of CG simulations to rapidly and inexpensively recalibrate initial estimates f{sub 0} of forces anchored by standard methods such as force-matching. Taking density-temperature relationships as a running example, we demonstrate that this algorithm, in concert with various interpolation schemes, can be used to efficiently compute physically reasonable force curves on a fine grid of state-points. Importantly, we show that our workflow is robust to several choices available to the modeler, including the interpolation schemes and tools used to construct f{sub 0}. In a related vein, we also demonstrate that our approach can speed up coarse-graining by reducing the number of atomistic simulations needed as inputs to standard methods for generating CG forces.

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

The application of the mesh-free method in the numerical simulations of the higher-order continuum structures

This paper attempts to study the application of mesh-free method in the numerical simulations of the higher-order continuum structures. A high-order bending beam considers the effect of the third-order derivative of deflections, and can be viewed as a one-dimensional higher-order continuum structure. The moving least-squares method is used to construct the shape function with the high-order continuum property, the curvature and the third-order derivative of deflections are directly interpolated with nodal variables and the second- and third-order derivative of the shape function, and the mesh-free computational scheme is establish for beams. The coupled stress theory is introduced to describe the special constitutive response of the layered rock mass in which the bending effect of thin layer is considered. The strain and the curvature are directly interpolated with the nodal variables, and the mesh-free method is established for the layered rock mass. The good computational efficiency is achieved based on the developed mesh-free method, and some key issues are discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Ab initio calculation of electron–phonon coupling in monoclinic β-Ga{sub 2}O{sub 3} crystal

The interaction between electrons and vibrational modes in monoclinic β-Ga{sub 2}O{sub 3} is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga{sub 2}O{sub 3} gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier–Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm{sup 2}/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K–650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Mapping growth windows in quaternary perovskite oxide systems by hybrid molecular beam epitaxy

Requisite to growing stoichiometric perovskite thin films of the solid-solution A ' 1-x A x B O 3 by hybrid molecular beam epitaxy is understanding how the growth conditions interpolate between the end members A'B O 3 and AB O 3 , which can be grown in a self-regulated fashion, but under different conditions. Using the example of La 1-x Sr x VO 3 , the two-dimensional growth parameter space that is spanned by the flux of the metal-organic precursor vanadium oxytriisopropoxide and composition, x , was mapped out. The evolution of the adsorption-controlled growth window was obtained using a combination of X-ray diffraction, atomic force microscopy, reflection high-energy electron-diffraction (RHEED), and Rutherford backscattering spectroscopy. It is found that the stoichiometric growth conditions can be mapped out quickly with a single calibration sample using RHEED. Once stoichiometric conditions have been identified, the out-of-plane lattice parameter can be utilized to precisely determine the composition x . This strategy enables the identification of growth conditions that allow the deposition of stoichiometric perovskite oxide films with random A-site cation mixing, which is relevant to a large number of perovskite materials with interesting properties, e.g., high-temperature superconductivity and colossal magnetoresistance, that emerge in solid solution A ' 1-x A x B O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Design study of a combined interferometer and polarimeter for a high-field, compact tokamak

This article is the first design study of a combined interferometer and polarimeter on a compact, high-field, high-density, net-energy tokamak. Recent advances in superconducting technology have made possible designs for compact, high magnetic field fusion power plants, such as ARC [Sorbom et al., Fusion Eng. Des. 100, 378 (2015)], and experiments, such as SPARC [Greenwald et al., PSFC Report No. RR-18-2 (2018)]. These new designs create both challenges and opportunities for plasma diagnostics. The diagnostic proposed in this work, called InterPol, takes advantage of unique opportunities provided by high magnetic field and density to measure both line-averaged density and poloidal magnetic field with a single set of CO 2 and quantum cascade lasers. These measurements will be used for fast density feedback control, constraint of density and safety factor profiles, and density fluctuation measurements. Synthetic diagnostic testing using a model machine geometry, called MQ1 (Mission Q ≥ 1), and profiles simulated with Tokamak Simulation Code indicate that InterPol will be able to measure steady state density and poloidal magnetic field, as well as fluctuations caused by toroidal Alfven eigenmodes and other phenomena on a high-field compact tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Simulation of adiabatic quantum computing for molecular ground states

Quantum computation promises to provide substantial speedups in many practical applications with a particularly exciting one being the simulation of quantum many-body systems. Adiabatic state preparation (ASP) is one way that quantum computers could recreate and simulate the ground state of a physical system. In this paper, we explore a novel approach for classically simulating the time dynamics of ASP with high accuracy and with only modest computational resources via an adaptive sampling configuration interaction scheme for truncating the Hilbert space to only the most important determinants. We verify that this truncation introduces negligible error and use this new approach to simulate ASP for sets of small molecular systems and Hubbard models. Furthermore, we examine two approaches to speeding up ASP when performed on quantum hardware: (i) using the complete active space configuration interaction (CASCI) wave function instead of the Hartree–Fock initial state and (ii) a nonlinear interpolation between the initial and target Hamiltonians. We find that starting with a CASCI wave function with a limited active space yields substantial speedups for many of the systems examined, while nonlinear interpolation does not. In additional, we observe interesting trends in the minimum gap location (based on the initial state) as well as how state preparation time can depend on certain molecular properties, such as the number of valence electrons. Importantly, we find that the required state preparation times do not show an immediate exponential wall that would preclude an efficient run of ASP on actual hardware.

Kremenetski, Vladimir↗
DOE OSTI2022

Accurate Compression of Tabulated Chemistry Models with Partition of Unity Networks

Tabulated chemistry models are widely used to simulate large-scale turbulent fires in applications including energy generation and fire safety. Tabulation via piecewise Cartesian interpolation suffers from the curse-of-dimensionality, leading to a prohibitive exponential growth in parameters and memory usage as more dimensions are considered. Artificial neural networks (ANNs) have attracted attention for constructing surrogates for chemistry models due to their ability to perform high-dimensional approximation. However, due to well-known pathologies regarding the realization of suboptimal local minima during training, in practice they do not converge and provide unreliable accuracy. Partition of unity networks (POUnets) are a recently introduced family of ANNs which preserve notions of convergence while performing high-dimensional approximation, discovering a mesh-free partition of space which may be used to perform optimal polynomial approximation. In this work, we assess their performance with respect to accuracy and model complexity in reconstructing unstructured flamelet data representative of nonadiabatic pool fire models. Our results show that POUnets can provide the desirable accuracy of classical spline-based interpolants with the low memory footprint of traditional ANNs while converging faster to significantly lower errors than ANNs. For example, we observe POUnets obtaining target accuracies in two dimensions with 40 to 50 times less memory and roughly double the compression in three dimensions. We also address the practical matter of efficiently training accurate POUnets by studying convergence over key hyperparameters, the impact of partition/basis formulation, and the sensitivity to initialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A transient near to far field transformation method and verification benchmarking procedure

The numerical calculation of electromagnetic far fields in the time-domain requires a near to far field transformation (NTFF) method. While time-domain NTFF methods for popular finite-difference time-domain (FDTD) approaches are well established, there is little discourse on NTFF methods for finite-element time-domain (FETD) codes. Here, this work is concerned with the development of an NTFF method for the Empire FETD code, which utilizes curl and divergence conforming elements. This discretization presents a difficulty in obtaining the equivalent electric current for the NTFF. Straightforward finite element interpolation of the fields is shown to give poor accuracy. Alternative interpolation methods are recommended. An expanding magnetic quadrupole pulse benchmark problem, which is fully developed in the appendices, provides the basis for quantitative comparison.

FETD↗
DOE OSTI2014

Comprehensive rate coefficients for electron-collision-induced transitions in hydrogen

Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and are relevant to the formation of stellar atmospheres, recombination in H II clouds, primordial recombination, three-body recombination, and heating in ultracold and fusion plasmas. Computational modeling of electron-hydrogen collision has been attempted through quantum mechanical scattering state-to-state calculations of transitions involving low-lying energy levels in hydrogen (with principal quantum number n < 7) and at large principal quantum numbers using classical trajectory techniques. Analytical expressions are proposed that interpolate the current quantum mechanical and classical trajectory results for electron-hydrogen scattering in the entire range of energy levels for nearly the entire temperature range of interest in astrophysical environments. An asymptotic expression for the Born cross section is interpolated with a modified expression previously derived for electron-hydrogen scattering in the Rydberg regime using classical trajectory Monte Carlo simulations. The derived formula is compared to existing numerical data for transitions involving low principal quantum numbers, and the dependence of the deviations on temperature is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CONTINUOUS MID-INFRARED STAR FORMATION RATE INDICATORS: DIAGNOSTICS FOR 0 < z < 3 STAR-FORMING GALAXIES

We present continuous, monochromatic star formation rate (SFR) indicators over the mid-infrared wavelength range of 6–70 μm. We use a sample of 58 star-forming galaxies (SFGs) in the Spitzer–SDSS–GALEX Spectroscopic Survey at z < 0.2, for which there is a rich suite of multi-wavelength photometry and spectroscopy from the ultraviolet through to the infrared. The data from the Spitzer Infrared Spectrograph (IRS) of these galaxies, which spans 5–40 μm, is anchored to their photometric counterparts. The spectral region between 40–70 μm is interpolated using dust model fits to the IRS spectrum and Spitzer 70 and 160 μm photometry. Since there are no sharp spectral features in this region, we expect these interpolations to be robust. This spectral range is calibrated as a SFR diagnostic using several reference SFR indicators to mitigate potential bias. Our band-specific continuous SFR indicators are found to be consistent with monochromatic calibrations in the local universe, as derived from Spitzer, WISE, and Herschel photometry. Our local composite template and continuous SFR diagnostics are made available for public use through the NASA/IPAC Infrared Science Archive (IRSA) and have typical dispersions of 30% or less. We discuss the validity and range of applicability for our SFR indicators in the context of unveiling the formation and evolution of galaxies. Additionally, in the era of the James Webb Space Telescope this will become a flexible tool, applicable to any SFG up to z ∼ 3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

A comparison of different continuum approaches in modeling mixed-type dislocations in Al

Mixed-type dislocations are common in metals and play a vital role in their plastic deformation. Key characteristics of mixed-type dislocations cannot simply be extrapolated from those of dislocations with pure edge or pure screw characters. Yet, mixed-type dislocations traditionally received disproportionately less attention in the modeling and simulation community. Here, we explore core structures of mixed-type dislocations in Al using three continuum approaches, namely, the phase-field dislocation dynamics (PFDD) method, the atomistic phase-field microelasticity (APFM) method, and the concurrent atomistic-continuum (CAC) method. Results are benchmarked against molecular statics. We advance the PFDD and APFM methods in several aspects such that they can better describe the dislocation core structure. In particular, in these two approaches, the gradient energy coefficients for mixed-type dislocations are determined based on those for pure-type ones using a trigonometric interpolation scheme, which is shown to provide better prediction than a linear interpolation scheme. The dependence of the in-slip-plane spatial numerical resolution in PFDD and CAC is also quantified.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Specific absorbed fractions for a revised series of the UF/NCI pediatric reference phantoms: internal photon sources

Assessment of radiation absorbed dose to internal organs of the body from the intake of radionuclides, or in the medical setting through the injection of radiopharmaceuticals, is generally performed based upon reference biokinetic models or patient imaging data, respectively. Biokinetic models estimate the time course of activity localized to source organs. The time-integration of these organ activity profiles are then scaled by the radionuclide S-value, which defines the absorbed dose to a target tissue per nuclear transformation in various source tissues. S-values are computed using established nuclear decay information (particle energies and yields), and a parameter termed the specific absorbed fraction (SAF). The SAF is the ratio of the absorbed fraction—fraction of particle energy emitted in the source tissue that is deposited in the target tissue—and the target organ mass. While values of the SAF may be computed using patient-specific or individual-specific anatomic models, they have been more widely available through the use of computational reference phantoms. In this study, we report on an extensive series of photon SAFs computed in a revised series of the University of Florida and the National Cancer Institute pediatric reference phantoms which have been modified to conform to the specifications embodied in the ICRP reference adult phantoms of Publication 110 (e.g. organs modeled, organ ID numbers, blood contribution to elemental compositions). Following phantom anatomical revisions, photon radiation transport simulations were performed using MCNPX v2.7 in each of the ten phantoms of the series—male and female newborn, 1 year old, 5 year old, 10 year old, and 15 year old—for 60 different tissues serving as source and/or target regions. A total of 25 photon energies were considered from 10 keV to 10 MeV along a logarithm energy grid. Detailed analyses were conducted of the relative statistical errors in the Monte Carlo target tissue energy deposition tallies at low photon energies and over all energies for source–target combinations at large intra-organ separation distances. Based on these analyses, various data smoothing algorithms were employed, including multi-point weighted data smoothing, and log–log interpolation at low energies (1 keV and 5 keV) using limiting SAF values based upon target organ mass to bound the interpolation interval. The final dataset is provided in a series of ten electronic supplemental files in MS Excel format. Finally, the results of this study were further used as the basis for assessing the radiative component of internal electron source SAFs as described in our companion paper (Schwarz et al 2021) for this same pediatric phantom series.

61 RADIATION PROTECTION AND DOSIMETRY↗