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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Excited-state electronic structure of molecules using many-body Green’s functions: Quasiparticles and electron–hole excitations with VOTCA-XTP

Here, we present the open-source VOTCA-XTP software for the calculation of the excited-state electronic structure of molecules using many-body Green’s function theory in the GW approximation with the Bethe–Salpeter equation (BSE). This work provides a summary of the underlying theory and discusses the details of its implementation based on Gaussian orbitals, including resolution-of-identity techniques and different approaches to the frequency integration of the self-energy or acceleration by offloading compute-intensive matrix operations using graphics processing units in a hybrid OpenMP/Cuda scheme. A distinctive feature of VOTCA–XTP is the capability to couple the calculation of electronic excitations to a classical polarizable environment on an atomistic level in a coupled quantum- and molecular-mechanics (QM/MM) scheme, where a complex morphology can be imported from Molecular Dynamics simulations. The capabilities and limitations of the GW–BSE implementation are illustrated with two examples. First, we study the dependence of optically active electron–hole excitations in a series of diketopyrrolopyrrole-based oligomers on molecular-architecture modifications and the number of repeat units. Second, we use the GW–BSE/MM setup to investigate the effect of polarization on localized and intermolecular charge-transfer excited states in morphologies of low-donor content rubrene–fullerene mixtures. These showcases demonstrate that our implementation currently allows us to treat systems with up to 2500 basis functions on regular shared-memory workstations, providing accurate descriptions of quasiparticle and coupled electron–hole excited states of various characters on an equal footing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Real-space density kernel method for Kohn–Sham density functional theory calculations at high temperature

Kohn–Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. In this work, we present a density matrix based method for Kohn–Sham calculations at high temperatures that eliminates the need for diagonalization entirely, thus reducing the cost of such calculations significantly. Specifically, we develop real-space expressions for the electron density, electronic free energy, Hellmann–Feynman forces, and Hellmann–Feynman stress tensor in terms of an orthonormal auxiliary orbital basis and its density kernel transform, the density kernel being the matrix representation of the density operator in the auxiliary basis. Using Chebyshev filtering to generate the auxiliary basis, we next develop an approach akin to Clenshaw–Curtis spectral quadrature to calculate the individual columns of the density kernel based on the Fermi operator expansion in Chebyshev polynomials and employ a similar approach to evaluate band structure and entropic energy components. We implement the proposed formulation in the SPARC electronic structure code, using which we show systematic convergence of the aforementioned quantities to exact diagonalization results, and obtain significant speedups relative to conventional diagonalization based methods. Finally, we employ the new method to compute the self-diffusion coefficient and viscosity of aluminum at 116 045 K from Kohn–Sham quantum molecular dynamics, where we find agreement with previous more approximate orbital-free density functional methods.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys

The structural, electronic, and magnetic properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) quaternary Heusler alloys have been investigated using first-principles density functional theory within generalized gradient approximation (GGA) and local spin-density approximation with Hubbard-U corrections (LSDA+U). The calculations have been performed using the full-potential linearized augmented Plane wave plus local orbitals method. The crystal structures of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} were found to be cubic in (F-43m) symmetry for x = 0, 1 and cubic in (P-43m) symmetry for x = 0.25, 0.75, while tetragonal in (P-4m2) symmetry for x = 0.5. The results show that all Ti{sub 2}RhSn1-xSix, Ti{sub 2}RhGe{sub 0.75}Si{sub 0.25}, and Ti{sub 2}RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magneto-Electronic, Thermodynamic, and Thermoelectric Properties of 5f-Electron System BaBkO{sub 3}

In the present work, the structural, electronic, magnetic, mechanical, thermodynamic, and thermoelectric properties of cubic perovskite BaBkO{sub 3} were investigated within the framework of density functional theory using generalized gradient approximation, onsite Coulomb interaction, and modified Becke-Johnson methods. BaBkO{sub 3} is stable in the ferromagnetic phase with a magnetic moment of 7 μ{sub B}. The spin-polarized electronic band structure reveals 100% spin polarization of the material with metallic character in spin-up state and semiconducting in spin-down state. Pugh and Cauchy relation displays that the material is highly ductile. The quasi-harmonic Debye model was used to determine the thermodynamic properties of BaBkO{sub 3} under high pressure and temperature. BaBkO{sub 3} presents high value of Seebeck coefficient and power factor at room temperature with a value of 135 μVK{sup − 1} and 1.5 × 10{sup 12}μWcm{sup − 1} K{sup − 2} s{sup − 1}, respectively. The possession of half metallicity and high Seebeck coefficient makes BaBkO{sub 3} suitable for spintronic and thermoelectric device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Estimation of delays and other parameters in nonlinear functional differential equations

A spline-based approximation scheme for nonlinear nonautonomous delay differential equations is discussed. Convergence results (using dissipative type estimates on the underlying nonlinear operators) are given in the context of parameter estimation problems which include estimation of multiple delays and initial data as well as the usual coefficient-type parameters. A brief summary of some of the related numerical findings is also given.

Banks, H. T.↗
NASA NTRS2012

A VLA (Very Large Array) Search for 5 GHz Radio Transients and Variables at Low Galactic Latitudes

We present the results of a 5GHz survey with the Very Large Array (VLA) and the expanded VLA, designed to search for short-lived (approx < 1 day) transients and to characterize the variability of radio sources at milli-Jansky levels. A total sky area of 2.66 sq. deg, spread over 141 fields at low Galactic latitudes (b approx equals 6 - 8 deg) was observed 16 times with a cadence that was chosen to sample timescales of days, months and years. Most of the data were reduced, analyzed and searched for transients in near real time. Interesting candidates were followed up using visible light telescopes (typical delays of 1 - 2 hr) and the X-Ray Telescope on board the Swift satellite. The final processing of the data revealed a single possible transient with a flux density of f(sub v) approx equals 2.4mJy. This implies a transients sky surface density of kappa(f(sub v) > 1.8mJy) = 0.039(exp +0.13,+0.18) (sub .0.032,.0.038) / sq. deg (1, 2 sigma confidence errors). This areal density is consistent with the sky surface density of transients from the Bower et al. survey extrapolated to 1.8mJy. Our observed transient areal density is consistent with a Neutron Stars (NSs) origin for these events. Furthermore, we use the data to measure the sources variability on days to years time scales, and we present the variability structure function of 5GHz sources. The mean structure function shows a fast increase on approximately 1 day time scale, followed by a slower increase on time scales of up to 10 days. On time scales between 10 - 60 days the structure function is roughly constant. We find that approx > 30% of the unresolved sources brighter than 1.8mJy are variable at the > 4-sigma confidence level, presumably due mainly to refractive scintillation.

Ofek, E. O.↗
DOE OSTI2018

A Finite-Field Approach for GW Calculations beyond the Random Phase Approximation

In this work, we describe a finite-field approach to compute density response functions, which allows for efficient G0W0 and G0W0Γ0 calculations beyond the random phase approximation. The method is easily applicable to density functional calculations performed with hybrid functionals. Lastly, we present results for the electronic properties of molecules and solids and we discuss a general scheme to overcome slow convergence of quasiparticle energies obtained from G0W0Γ0 calculations, as a function of the basis set used to represent the dielectric matrix.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2022

Alternative regularizations for Outer-Approximation algorithms for convex MINLP

In this work, we extend the regularization framework from Kronqvist et al. (Math Program 180(1):285–310, 2020) by incorporating several new regularization functions and develop a regularized single-tree search method for solving convex mixed-integer nonlinear programming (MINLP) problems. We propose a set of regularization functions based on distance metrics and Lagrangean approximations, used in the projection problem for finding new integer combinations to be used within the Outer-Approximation (OA) method. The new approach, called Regularized Outer-Approximation (ROA), has been implemented as part of the open-source Mixed-integer nonlinear decomposition toolbox for Pyomo—MindtPy. We compare the OA method with seven regularization function alternatives for ROA. Moreover, we extend the LP/NLP Branch and Bound method proposed by Quesada and Grossmann (Comput Chem Eng 16(10–11):937–947, 1992) to include regularization in an algorithm denoted RLP/NLP. We provide convergence guarantees for both ROA and RLP/NLP. Finally, we perform an extensive computational experiment considering all convex MINLP problems in the benchmark library MINLPLib. The computational results show clear advantages of using regularization combined with the OA method.

Convex Mixed-integer nonlinear programming↗
DOE OSTI2023

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2008

Estimation of Supersonic Stage Separation Aerodynamics of Winged-Body Launch Vehicles Using Response Surface Methods

A collection of statistical and mathematical techniques referred to as response surface methodology was used to estimate the longitudinal stage separation aerodynamic characteristics of a generic, bimese, winged multi-stage launch vehicle configuration using data obtained on small-scale models at supersonic speeds in the NASA Langley Research Center Unitary Plan Wind Tunnel. The simulated Mach 3 staging was dominated by multiple shock wave interactions between the orbiter and booster vehicles throughout the relative spatial locations of interest. This motivated a partitioning of the overall inference space into several contiguous regions within which the separation aerodynamics were presumed to be well-behaved and estimable using cuboidal and spherical central composite designs capable of fitting full second-order response functions. The primary goal was to approximate the underlying overall aerodynamic response surfaces of the booster vehicle in belly-to-belly proximity to the orbiter vehicle using relatively simple, lower-order polynomial functions that were piecewise-continuous across the full independent variable ranges of interest. The quality of fit and prediction capabilities of the empirical models were assessed in detail, and the issue of subspace boundary discontinuities was addressed. The potential benefits of augmenting the central composite designs to full third order using computer-generated D-optimality criteria were also evaluated. The usefulness of central composite designs, the subspace sizing, and the practicality of fitting low-order response functions over a partitioned inference space dominated by highly nonlinear and possibly discontinuous shock-induced aerodynamics are discussed.

Erickson, Gary E.↗
NASA NTRS1994

Rational positive real approximations for LQG optimal compensators arising in active stabilization of flexible structures

In this paper the approximation problem for a class of optimal compensators for flexible structures is considered. The particular case of a simply supported truss with an offset antenna is dealt with. The nonrational positive real optimal compensator transfer function is determined, and it is proposed that an approximation scheme based on a continued fraction expansion method be used. Comparison with the more popular modal expansion technique is performed in terms of stability margin and parameters sensitivity of the relative approximated closed loop transfer functions.

Desantis, A.↗
NASA NTRS1976

The effects of space flight on polymorphonuclear leukocyte response experiment MA-032

In a series of studies performed at intervals from 30 day before flight to 30 days after recovery, blood samples were obtained from the three astronauts of the Apollo Soyuz Test Project and from eight control subjects. To determine the effects of space flight on polymorphonuclear leukocytes, tests were performed on blood samples obtained as quickly as possible after splashdown and on the day following recovery. The astronauts' inhalation of propellant gases and the inception of corticosteroid therapy 1 day after recovery provided an additional opportunity to investigate the possible effects of these factors on leukocyte function. Data were obtained during each time period on the total leukocyte count, differential count, leukocyte adhesion, leukocyte migration and chemotaxis, phagocytosis, and histochemical staining for leukocyte acid and alkaline phosphatase. These observations present a variety of in vitro correlates to white blood cell function within the body. Taken together, they serve as a reasonable approximation of the effects of space flight on leukocyte function.

Martin, R. R.↗
NASA NTRS1993

The faintest stars - From Schmidt plates to luminosity functions

We describe the construction of a photometric catalog from scans of IIIaF and IVN plate material in 11 fields of the UKSRC and POSSII surveys. The procedures used and quality checks applied are described in detail, and should be considered as illustrative for those planning scientific programs with the forthcoming scans of these surveys. We find our plate material is complete to I of about 18 and R of about 20.5 with photometric uncertainties of +/- 0.20 and +/- 0.25 magnitudes (respectively) at those limits. These data are used to construct luminosity functions for stars within 150 pc of the sun in four distinct directions. We find no significant evidence for variations in the form of the luminosity function in different locations within the Galactic disk. Approximately 10-20 percent variations are seen in the normalization of the luminosity function.

Tinney, C. G.↗
NASA NTRS2000

Distorted Wave Calculation and Applications

Physical properties such as temperature and electron density of solar plasma and other astrophysical objects can be inferred from EUV and X-ray emission lines observed from space. These lines are emitted when the higher states of an ion are excited by electron impact and then decay by photon emission. Excitation cross sections are required for the spectroscopic analyses of the observations and various approximations have been used to calculate the scattering functions. One of them which has been widely used is a distorted wave approximation. This approximation, along with its applications to solar observations, is discussed. The Bowen fluorescence mechanism and optical depth effects are also discussed. It is concluded that such calculations are reliable for highly charged ions and for high electron temperatures.

Bhatia, A. K.↗
NASA NTRS2000

Distorted Wave Calculations and Applications

Physical properties such as temperature and electron density of solar plasma and other astrophysical objects can be inferred from EUV and X-ray emission lines observed from space. These lines are emitted when the higher states of an ion are excited by electron impact and then decay by photon emission. Excitation cross sections are required for the spectroscopic analyses of the observations and various approximations have been used to calculate the scattering functions. One of them which has been widely used is a distorted wave approximation. This approximation, along with its applications to solar observations, is discussed. The Bowen fluorescence mechanism and optical depth effects are also discussed. It is concluded that such calculations are reliable for highly charged ions and for high electron temperatures.

Bhatia, A. K.↗
NASA NTRS1993

The mass function of clusters of galaxies

The mass function of clusters of galaxies is derived separately from optical and X-ray observations of their respective properties. The mass function was extended to the faint end, to lower masses than the rich clusters, using small groups of galaxies. The derived mass function is within the mass range from approximately 10 exp 12 to not less than 10 exp 15/h solar masses. The deduced density range n is approximately 10 exp -2 to 10 exp -8 cubic h/cubic Mpc. The observed shape of the mass function exhibits a shallow power-law decrease with mass at the faint end, and a steep exponential decrease with mass at the massive end. A summary of some constraints placed by the observed mass function on current cosmological models is presented.

Bahcall, Neta A.↗
NASA NTRS1992

Design of an essentially non-oscillatory reconstruction procedure in finite-element type meshes

An essentially non oscillatory reconstruction for functions defined on finite element type meshes is designed. Two related problems are studied: the interpolation of possibly unsmooth multivariate functions on arbitary meshes and the reconstruction of a function from its averages in the control volumes surrounding the nodes of the mesh. Concerning the first problem, the behavior of the highest coefficients of two polynomial interpolations of a function that may admit discontinuities of locally regular curves is studied: the Lagrange interpolation and an approximation such that the mean of the polynomial on any control volume is equal to that of the function to be approximated. This enables the best stencil for the approximation to be chosen. The choice of the smallest possible number of stencils is addressed. Concerning the reconstruction problem, two methods were studied: one based on an adaptation of the so called reconstruction via deconvolution method to irregular meshes and one that lies on the approximation on the mean as defined above. The first method is conservative up to a quadrature formula and the second one is exactly conservative. The two methods have the expected order of accuracy, but the second one is much less expensive than the first one. Some numerical examples are given which demonstrate the efficiency of the reconstruction.

Abgrall, Remi↗