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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Electronic Structure and Properties of Berkelium Iodates

The reaction of 249 Bk(OH) 4 with iodate under hydrothermal conditions results in the formation of Bk(IO 3 ) 3 as the major product with trace amounts of Bk(IO 3 ) 4 also crystallizing from the reaction mixture. The structure of Bk(IO 3 ) 3 consists of nine-coordinate Bk III cations that are bridged by iodate anions to yield layers that are isomorphous with those found for Am III , Cf III , and with lanthanides that possess similar ionic radii. Bk(IO 3 ) 4 was expected to adopt the same structure as M(IO 3 ) 4 (M = Ce, Np, Pu), but instead parallels the structural chemistry of the smaller Zr IV cation. Bk III –O and Bk IV –O bond lengths are shorter than anticipated and provide further support for a postcurium break in the actinide series. Photoluminescence and absorption spectra collected from single crystals of Bk(IO 3 ) 4 show evidence for doping with Bk III in these crystals. In addition to luminescence from Bk III in the Bk(IO 3 ) 4 crystals, a broad-band absorption feature is initially present that is similar to features observed in systems with intervalence charge transfer. However, the high-specific activity of 249 Bk ( t 1/2 = 320 d) causes oxidation of Bk III and only Bk IV is present after a few days with concomitant loss of both the BkIII luminescence and the broadband feature. The electronic structure of Bk(IO 3 ) 3 and Bk(IO 3 ) 4 were examined using a range of computational methods that include density functional theory both on clusters and on periodic structures, relativistic ab initio wave function calculations that incorporate spin–orbit coupling (CASSCF), and by a full-model Hamiltonian with spin–orbit coupling and Slater–Condon parameters (CONDON). Some of these methods provide evidence for an asymmetric ground state present in Bk IV that does not strictly adhere to Russel–Saunders coupling and Hund’s Rule even though it possesses a half-filled 5 f 7 shell. Multiple factors contribute to the asymmetry that include 5 f electrons being present in microstates that are not solely spin up, spin–orbit coupling induced mixing of low-lying excited states with the ground state, and covalency in the Bk IV –O bonds that distributes the 5f electrons onto the ligands. These factors are absent or diminished in other f 7 ions such as Gd III or Cm III .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Interactions of model biomolecules. Benchmark CC calculations within MOLCAS

We present results using the OVOS approach (Optimized Virtual Orbitals Space) aimed at enhancing the effectiveness of the Coupled Cluster calculations. This approach allows to reduce the total computer time required for large-scale CCSD(T) calculations about ten times when the original full virtual space is reduced to about 50% of its original size without affecting the accuracy. The method is implemented in the MOLCAS computer program. When combined with the Cholesky decomposition of the two-electron integrals and suitable parallelization it allows calculations which were formerly prohibitively too demanding. We focused ourselves to accurate calculations of the hydrogen bonded and the stacking interactions of the model biomolecules. Interaction energies of the formaldehyde, formamide, benzene, and uracil dimers and the three-body contributions in the cytosine – guanine tetramer are presented. Other applications, as the electron affinity of the uracil affected by solvation are also shortly mentioned.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Exchange coupling transformations in Cu (II) heterospin complexes of “breathing crystals” under structural phase transitions

Family of “breathing crystals” is the polymer-chain complexes of Cu(hfac){sub 2} with nitroxides. The polymer chains consist of one-, two- or three-spin clusters. The “breathing crystals” experience simultaneous magnetic and Jahn-Teller type structural phase transitions with change of total cluster spin and drastic change of bond lengths (ca. 10-12%). For the first time the intra-cluster magnetic couplings in ”breathing crystals” have been calculated both by band structure methods GGA + U and hybrid DFT (B3LYP and PBE0) for the isolated exchange clusters. The temperature dependence of the magnetic coupling constant was calculated for two polymer-chain compounds of the “breathing crystal” family - C{sub 21}H{sub 19}CuF{sub 12}N{sub 4}O{sub 6} with the chains containing two-spin clusters and C{sub 22}H{sub 21}CuF{sub 12}N{sub 4}O{sub 6} with the chains of alternating three-spin clusters and one-spin sites. It was found that adding a Hubbard-like parameter not only to the copper 3d electrons but also to the oxygen 2p electrons (GGA + U{sub d} + U{sub p} approach) results in an improved description of exchange coupling in the “breathing crystal” compounds. At the same time treatment of the isolated clusters by a large basis hybrid DFT with high computational cost provides a similar quality fit of the experimental magneto-chemical data as that for the GGA + U{sub d} + U{sub p} band structure calculation scheme. Our calculations also showed that in spite of the abrupt transformation of the magnetic coupling constant under the phase transition, the band gap in the “breathing crystals” remains about the same value with temperature decrease.

36 MATERIALS SCIENCE↗
DOE OSTI2015

A global potential energy surface and dipole moment surface for silane

A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level ab initio theory. The PES, CBS-F12{sup HL}, reproduces all four fundamental term values for {sup 28}SiH{sub 4} with sub-wavenumber accuracy, resulting in an overall root-mean-square error of 0.63 cm{sup −1}. The PES is based on explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit, and incorporates a range of higher-level additive energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms, and scalar relativistic effects. Systematic errors in computed intra-band rotational energy levels are reduced by empirically refining the equilibrium geometry. The resultant Si–H bond length is in excellent agreement with previous experimental and theoretical values. Vibrational transition moments, absolute line intensities of the ν{sub 3} band, and the infrared spectrum for {sup 28}SiH{sub 4} including states up to J = 20 and vibrational band origins up to 5000 cm{sup −1} are calculated and compared with available experimental results. The DMS tends to marginally overestimate the strength of line intensities. Despite this, band shape and structure across the spectrum are well reproduced and show good agreement with experiment. We thus recommend the PES and DMS for future use.

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

Role of weakly bound complexes in temperature-dependence and relative rates of M x O y – + H 2 O ( M = Mo, W) reactions

Results of a systematic comparison of the Mo x O y – + H 2 O and W x O y – + H 2 O reaction rate coefficients are reported and compared to previous experimental and computational studies on these reactions. W x O y – clusters undergo more direct oxidation by water to yield W x O y+1 – + H 2 , while for Mo x O y – clusters, production of Mo x O y H 2 – (trapped intermediates in the oxidation reaction) is comparatively more prevalent. However, Mo x O y – clusters generally have higher rate coefficients than analogous W x O y – clusters if Mo x O y+1 H 2 – formation is included. Results of calculations on the M 2 O y – + H 2 O (M = Mo, W; y = 4, 5) reaction entrance channel are reported. They include charge-dipole complexes formed from long-range interactions, and the requisite conversion to a Lewis acid-base complex that leads to M x O y+1 H 2 – formation. The results predict that the Lewis acid-base complex is more strongly bound for Mo x O y – clusters than for W x O y – clusters. The calculated free energies along this portion of the reaction path are also consistent with the modest anti-Arrhenius temperature dependence measured for most Mo x O y – + H 2 O reactions, and the W x O y – + H 2 O reaction rate coefficients generally being constant over the temperature range sampled in this study. For clusters that exhibit evidence of both water addition and oxidation reactions, increasing the temperature increases the branching ratio toward oxidation for both species. In conclusion, a more direct reaction path to H 2 production may therefore become accessible at modest temperatures for certain cluster stoichiometries and structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Are ultra-faint galaxies at z = 6–8 responsible for cosmic reionization? Combined constraints from the Hubble Frontier Fields clusters and parallels

We use deep Hubble Space Telescope imaging of the Frontier Fields to accurately measure the galaxy rest-frame ultraviolet luminosity function (UV LF) in the redshift range z ∼ 6–8. We combine observations in three lensing clusters, A2744, MACS 0416, and MACS 0717, and their associated parallel fields to select high-redshift dropout candidates. We use the latest lensing models to estimate the flux magnification and the effective survey volume in combination with completeness simulations performed in the source plane. We report the detection of 227 galaxy candidates at z = 6–7 and 25 candidates at z ∼ 8. While the total survey area is about 4 arcmin{sup 2} in each parallel field, it drops to about 0.6–1 arcmin{sup 2} in the cluster core fields because of the strong lensing. We compute the UV LF at z ∼ 7 using the combined galaxy sample and perform Monte Carlo simulations to determine the best-fit Schechter parameters. We are able to reliably constrain the LF down to an absolute magnitude of M{sub UV} = −15.25, which corresponds to 0.005 L{sup ⋆}. More importantly, we find that the faint-end slope remains steep down to this magnitude limit with α=−2.04{sub −0.17}{sup +0.13}. We find a characteristic magnitude of M{sup ⋆}=−20.89{sub −0.72}{sup +0.60} and log(ϕ{sup ⋆}) = −3.54{sub −0.45}{sup +0.48}. Our results confirm the most recent results in deep blank fields but extend the LF measurements more than two magnitudes deeper. The UV LF at z ∼ 8 is not very well constrained below M{sub UV} = −18 owing to the small number statistics and incompleteness uncertainties. To assess the contribution of galaxies to cosmic reionization, we derive the UV luminosity density at z ∼ 7 by integrating the UV LF down to an observational limit of M{sub UV} = −15. We show that our determination of log(ρ{sub UV}) = 26.2 ± 0.13 (erg s{sup −1} Hz{sup −1} Mpc{sup −3}) can be sufficient to maintain reionization with an escape fraction of ionizing radiation of f{sub esc} = 10%–15%. Future Hubble Frontier Fields observations will certainly improve the constraints on the UV LF at the epoch of reionization, paving the way to more ambitious programs using cosmic telescopes with the next generation of large aperture telescopes such as the James Webb Space Telescope and the European Extremely Large Telescope.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Spin-singlet topological superconductivity in the attractive Rashba-Hubbard model

Fully gapped, spin-singlet superconductors with antisymmetric spin-orbit coupling in a Zeeman magnetic field provide a promising route to realize superconducting states with non-Abelian topological order and therefore fault-tolerant quantum computation. Here we use a quantum Monte Carlo dynamical cluster approximation to study the superconducting properties of a doped two-dimensional attractive Hubbard model with Rashba spin-orbit coupling in a Zeeman magnetic field. We generally find that the Rashba coupling has a beneficial effect towards s-wave superconductivity. In the presence of a finite Zeeman field, when superconductivity is suppressed by Pauli pair breaking, the Rashba coupling counteracts the spin imbalance created by the Zeeman field by mixing the spins, and thus restores superconductivity at finite temperatures. Further, we show that this favorable effect of the spin-orbit coupling is traced to a spin-flip driven enhancement of the amplitude for the propagation of a pair of electrons in time-reversed states. Moreover, by inspecting the Fermi surface of the interacting model, we show that for sufficiently large Rashba coupling and Zeeman field, the superconducting state is expected to be topologically nontrivial.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Large-scale exact diagonalizations reveal low-momentum scales of nuclei

Ab initio methods aim to solve the nuclear many-body problem with controlled approximations. Virtually exact numerical solutions for realistic interactions can only be obtained for certain special cases such as few-nucleon systems. In this paper, we extend the reach of exact diagonalization methods to handle model spaces with dimension exceeding ${10}^{10}$ on a single compute node. This allows us to perform no-core shell model (NCSM) calculations for $^{6}\mathrm{Li}$ in model spaces up to ${N}_{\mathrm{max}}=22$ and to reveal the $^{4}\mathrm{He}$+d halo structure of this nucleus. Still, the use of a finite harmonic-oscillator basis implies truncations in both infrared (IR) and ultraviolet (UV) length scales. These truncations impose finite-size corrections on observables computed in this basis. We perform IR extrapolations of energies and radii computed in the NCSM and with the coupled-cluster method at several fixed UV cutoffs. It is shown that this strategy enables information gain also from data that is not fully UV converged. IR extrapolations improve the accuracy of relevant bound-state observables for a range of UV cutoffs, thus making them profitable tools. We relate the momentum scale that governs the exponential IR convergence to the threshold energy for the first open decay channel. Finally, using large-scale NCSM calculations we numerically verify this small-momentum scale of finite nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Sirepo : an open-source cloud-based software interface for X-ray source and optics simulations

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which is a physical optics computer code, allowing simulation of entire experimental beamlines using the concept of a `virtual beamline' with accurate treatment of synchrotron radiation generation and propagation through the X-ray optical system. SRW is interfaced with Sirepo by means of a Python application programming interface. Sirepo supports most of the optical elements currently used at beamlines, including recent developments in SRW . In particular, support is provided for the simulation of state-of-the-art X-ray beamlines, exploiting the high coherence and brightness of modern light source facilities. New scientific visualization and reporting capabilities have been recently implemented within Sirepo , as well as automatic determination of electron beam and undulator parameters. Publicly available community databases can be dynamically queried for error-free access to material characteristics. These computational tools can be used for the development and commissioning of new X-ray beamlines and for testing feasibility and optimization of experiments. The same interface can guide simulation on a local computer, a remote server or a high-performance cluster. Sirepo is available online and also within the NSLS-II firewall, with a growing number of users at other light source facilities. Our open source code is available on GitHub.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2014

Compiler Optimization for Extreme-Scale Scripting

The data-driven task parallelism execution model can support parallel programming models that are well suited for large-scale distributed-memory parallel computing, for example, simulations and analysis pipelines running on clusters and clouds. We describe a novel compiler intermediate representation and optimizations for this execution model, including adaptions of standard techniques alongside novel techniques. These techniques are applied to Swift/T, a high-level scripting language for flexible data flow composition of functions, which may be serial or use lower-level parallel programming models such as MPI and OpenMP. This paper presents preliminary results, indicating that our compiler optimizations reduce communication overhead by 70% to 93% on distributed-memory systems.

Armstrong, Timothy G.↗
DOE OSTI2026

Machine learning at the Spallation Neutron Source accelerator and target

We describe the ongoing efforts to apply Machine Learning techniques to improve the performance of our accelerator and target. Specially, we are looking to minimize halo beam losses in the absence of a proper physics model, automatically detect and log anomalies in the target support systems such as cooling, and detect and prevent errant beam pulses in the linac. We also describe the infrastructure we use to acquire and stream data to the GPU cluster for training, our code development cycle, and edge computing for model inference. To minimize halo beam losses, we use a Reinforcement Learning technique tested on a virtual accelerator. The target anomaly detection is trained on archived data using incomplete physics models and is made part of the existing target reporting system. The errant beam prevention analyzes beam current and beam phase waveforms as well as accelerator configuration data to predict errant pulses. We also develop continual learning to adapt to changes in the accelerator.

Accelerator Physics↗
DOE OSTI2023

The Generalized Green’s function Cluster Expansion: A Python package for simulating polarons

We present an efficient implementation of the Generalized Green’s function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-SchriefferHeeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

36 MATERIALS SCIENCE↗
DOE OSTI2016

ON THE CONTRIBUTION OF FLUORESCENCE TO LYα HALOS AROUND STAR-FORMING GALAXIES

We quantify the contribution of Lyα fluorescence to observed spatially extended Lyα halos around Lyα emitters at redshift z = 3.1. The key physical quantities that describe the fluorescent signal include (i) the distribution of cold gas in the circumgalactic medium (CGM); we explore simple analytic models and fitting functions to recent hydrodynamical simulations; and (ii) local variations in the ionizing background due to ionizing sources that cluster around the central galaxy. We account for clustering by boosting the observationally inferred volumetric production rate of ionizing photons, ϵ{sub LyC}, by a factor of 1+ξ{sub LyC}(r), in which ξ{sub LyC}(r) quantifies the clustering of ionizing sources around the central galaxy. We compute ξ{sub LyC}(r) by assigning an “effective” bias parameter to the ionizing sources. This novel approach allows us to quantify our ignorance of the population of ionizing sources in a simple parametrized form. We find a maximum enhancement in the local ionizing background in the range 50–200 at r ∼ 10 physical kpc. For spatially uncorrelated ionizing sources and fluorescing clouds we find that fluorescence can contribute up to ∼ 50%–60% of the observed spatially extended Lyα emission. We briefly discuss how future observations can shed light on the nature of Lyα halos around star-forming galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1972

The estimation of masses of individual galaxies in clusters of galaxies.

Three different methods of estimating masses are discussed. The 'density method' is based on the analysis of the density distribution of galaxies around the object whose mass is to be found. The 'bound-galaxy method' gives estimates of the mass of a double, triple, or quadruple system from analysis of the orbital motion of the components. The 'virial method' utilizes the formulas derived for the second method to obtain estimates of the virial-theorem masses of whole clusters, and thus to obtain upper limits on the mass of an individual galaxy in a cluster. The analytic formulas are developed and compared with computer experiments, and some applications are given.

Wolf, R. A.↗
NASA NTRS1982

Theoretical studies of the electronic structure of small metal clusters

Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

Jordan, K. D.↗
NASA NTRS1987

Strake-generated vortex interactions for a fighter-like configuration

A combination of the Euler, and thin-layer Navier-Stokes equations were solved for the flowfield around a wing-strake-fuselage configuration similar to the F-16A aircraft. The flowfield was divided into multiple blocks using a zoning program, and the TNSWF solution program, based on an implicit solution algorithm, updates each subregion of the flowfield sequentially. The total grid contained approximately 300,000 grid points, and clustering was effected normal to all aircraft surfaces. The computed solutions agreed well quantitatively with wind-tunnel pressure distribution data, and they agreed well qualitatively with flow visualization from wind- and water-tunnel tests.

Reznick, Steven G.↗
NASA NTRS1987

Simulation of transonic viscous flow over a fighter-like configuration including inlet

The simulation of transonic viscous flow over a modified F-16A including inlet is presented. A zonal approach is utilized which allows appropriate clustering suitable for viscous calculations on all solid surfaces. Computational efficiency is enhanced by solving the thin-layer Navier-Stokes equations in viscous zones adjacent to the aircraft and the Euler equations on those coarse zones away from the aircraft. The flow conditions for this transonic case are freestream Mach number of 0.9, angle of attack of 4.12 deg, and a Reynolds number (based on root chord) of 4.5 million. A total of 19 zones are utilized yielding a total of 350,000 grid points. This case required about 3000 iterations to reduce the residual by three orders, which takes about 10 hr of CPU time on the Cray X-MP/48 computer. Pressure distributions on the wing and on cross sections through the inlet region compare favorably with the experimental data for this transonic case.

Flores, Jolen↗
NASA NTRS1990

The morphology of star clusters in the SMC

The projected ellipticities of 34 populous SMC star clusters have been derived by means of PDS 1010A scans and a computer interactive method of reduction implemented on an Apollo 570 workstation. A pair of J and R plates taken with the 1.2 m UK Schmidt telescope in Australia were used. Radial ellipticity variations within individual globular clusters seem to be a common phenomenon for the SMC clusters, similar to that observed in the LMC clusters where the innerparts are more elliptical than the outer ones in 95 percent of the cases. The derived ellipticities which correspond to the innermost part of the cluster at radial distances near to half-mass radii have been found to be statistically more elliptical than those of the LMC, known to be more elliptical than those of the Galaxy. The dynamical masses of the clusters seem to correlate with ellipticities supporting the hypothesis that, either the gravitational field of the parent galaxy being a dominant factor affect slower the shape of the high mass clusters and/or the most massive clusters, being dynamically younger, retain their original shape.

Kontizas, E.↗