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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Transit and radial velocity survey efficiency comparison for a habitable zone Earth

Transit and radial velocity searches are two techniques for identifying nearby extrasolar planets to Earth that transit bright stars. Identifying a robust sample of these exoplanets around bright stars for detailed atmospheric characterization is a major observational undertaking. In this study we describe a framework that answers the question of whether a transit or radial velocity survey is more efficient at finding transiting exoplanets given the same amount of observing time. Within the framework we show that a transit survey's window function can be approximated using the hypergeometric probability distribution. We estimate the observing time required for a transit survey to find a transiting Earth-sized exoplanet in the habitable zone (HZ) with an emphasis on late-type stars. We also estimate the radial velocity precision necessary to detect the equivalent HZ Earth-mass exoplanet that also transits when using an equal amount of observing time as the transit survey. We find that a radial velocity survey with σ{sub rv} ∼ 0.6 m s{sup –1} precision has comparable efficiency in terms of observing time to a transit survey with the requisite photometric precision σ{sub phot} ∼ 300 ppm to find a transiting Earth-sized exoplanet in the HZ of late M dwarfs. For super-Earths, a σ{sub rv} ∼ 2.0 m s{sup –1} precision radial velocity survey has comparable efficiency to a transit survey with σ{sub phot} ∼ 2300 ppm.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Global adjoint tomography: first-generation model

We present the first-generation global tomographic model constructed based on adjoint tomography, an iterative full-waveform inversion technique. Synthetic seismograms were calculated using GPU-accelerated spectral-element simulations of global seismic wave propagation, accommodating effects due to 3-D anelastic crust & mantle structure, topography & bathymetry, the ocean load, ellipticity, rotation, and self-gravitation. Fréchet derivatives were calculated in 3-D anelastic models based on an adjoint-state method. The simulations were performed on the Cray XK7 named ‘Titan’, a computer with 18 688 GPU accelerators housed at Oak Ridge National Laboratory. The transversely isotropic global model is the result of 15 tomographic iterations, which systematically reduced differences between observed and simulated three-component seismograms. Our starting model combined 3-D mantle model S362ANI with 3-D crustal model Crust2.0. We simultaneously inverted for structure in the crust and mantle, thereby eliminating the need for widely used ‘crustal corrections’. We used data from 253 earthquakes in the magnitude range 5.8 ≤ M w ≤ 7.0. We started inversions by combining ~30 s body-wave data with ~60 s surface-wave data. The shortest period of the surface waves was gradually decreased, and in the last three iterations we combined ~17 s body waves with ~45 s surface waves. We started using 180 min long seismograms after the 12th iteration and assimilated minor- and major-arc body and surface waves. The 15th iteration model features enhancements of well-known slabs, an enhanced image of the Samoa/Tahiti plume, as well as various other plumes and hotspots, such as Caroline, Galapagos, Yellowstone and Erebus. Furthermore, we see clear improvements in slab resolution along the Hellenic and Japan Arcs, as well as subduction along the East of Scotia Plate, which does not exist in the starting model. Point-spread function tests demonstrate that we are approaching the resolution of continental-scale studies in some areas, for example, underneath Yellowstone. Here, this is a consequence of our multiscale smoothing strategy in which we define our smoothing operator as a function of the approximate Hessian kernel, thereby smoothing gradients less wherever we have good ray coverage, such as underneath North America.

58 GEOSCIENCES↗
DOE OSTI2024

On learning what to learn: Heterogeneous observations of dynamics and establishing possibly causal relations among them

Abstract Before we attempt to (approximately) learn a function between two sets of observables of a physical process, we must first decide what the inputs and outputs of the desired function are going to be. Here we demonstrate two distinct, data-driven ways of first deciding “the right quantities” to relate through such a function, and then proceeding to learn it. This is accomplished by first processing simultaneous heterogeneous data streams (ensembles of time series) from observations of a physical system: records of multiple observation processes of the system. We determine (i) what subsets of observables are common between the observation processes (and therefore observable from each other, relatable through a function); and (ii) what information is unrelated to these common observables, therefore particular to each observation process, and not contributing to the desired function. Any data-driven technique can subsequently be used to learn the input–output relation—from k-nearest neighbors and Geometric Harmonics to Gaussian Processes and Neural Networks. Two particular “twists” of the approach are discussed. The first has to do with the identifiability of particular quantities of interest from the measurements. We now construct mappings from a single set of observations from one process to entire level sets of measurements of the second process, consistent with this single set. The second attempts to relate our framework to a form of causality: if one of the observation processes measures “now,” while the second observation process measures “in the future,” the function to be learned among what is common across observation processes constitutes a dynamical model for the system evolution.

Sroczynski, David W.↗
DOE OSTI2020

Exchange-correlation functional challenges in modeling quaternary chalcogenides

The development of next-generation quaternary chalcogenides, such as Cu2ZnSnS4 (CZTS) and Cu2ZnGeS4 (CZGS), for solar energy and thermoelectric applications hinges upon both careful experimentation and accurate quantum mechanical modeling. To address the latter, many have turned to density functional theory (DFT), which offers several choices for the approximate treatment of electron exchange and correlation (XC). Popular XC functionals include the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) and the recently developed strongly constrained and appropriately normed (SCAN) meta-GGA. Extensions of DFT functionals, such as adding a Hubbard U correction and introducing a fraction of the Fock exchange (hybrid functionals), have been used widely to model systems containing 3d metal ions. However, no studies yet have compared comprehensively PBE(+U) and SCAN(+U) in the quality of their predictions of the bulk and defect thermodynamics of quaternary chalcogenides, which play a critical role in device fabrication and performance. Hence, here we calculate the (i) 0 K formation energies of bulk Ge compounds and (ii) neutral defect formation energies including charge-balanced (e.g., CuZn + ZnCu) and charge-imbalanced (e.g., CuSn) combinations of antisites and vacancies in CZTS and CZGS using the PBE, PBE +U, SCAN, SCAN +U, and the hybrid Heyd-Scuseria-Ernzerhof XC frameworks. We find that the formation energies of charge-imbalanced defects are more sensitive to the choice of the XC functional than those of charge-balanced defects, which can be explained by the differences in the extent of penalization of defect-generated delocalized electrons/holes by PBE, PBE +U, SCAN, and SCAN +U. Additionally, our results show that SCAN systematically underbinds Ge-containing compounds, thus highlighting the need for even further improvement of XC functionals. Based on our findings, we recommend the use of SCAN for modeling quaternary chalcogenides because its errors are systematic, and it has the firmest theoretical underpinning. Our work provides guidance for future modeling of quaternary chalcogenides.

14 SOLAR ENERGY↗
DOE OSTI2012

Specific heat to H c⁢2 : Evidence for nodes or deep minima in the superconducting gap of underdoped and overdoped Ba(Fe 1–$x$ Co $x$ ) 2 As 2

Low-temperature specific heat, C, in magnetic fields up to Hc2 is reported for underdoped Ba(Fe 0.955 Co 0.045 ) 2 As 2 (T c = 8 K) and for three overdoped samples Ba(Fe 1–x Co x ) 2 As 2 (x = 0.103, 0.13, and 0.15; T c = 17.2, 16.5, and 11.7 K, respectively). Previous measurements of thermal conductivity (as a function of temperature and field) and penetration depth on comparable-composition samples gave some disagreement as to whether there was fully gapped/nodal behavior in the under-/overdoped materials, respectively. The present work shows that the measured behavior of the specific heat γ (∝C/T as T → 0, i.e., a measure of the electronic density of states at the Fermi energy) as a function of field approximately obeys γ ∝ H 0.5±0.1 , similar to the Volovik effect for nodal superconductors, for both the underdoped and the most overdoped Co samples. However, for the two overdoped compositions x = 0.103 and 0.13, the low-field (H ≤ 10 T) data show a Volovik-like behavior of γ ∝ H 0.3–0.4 , followed by an inflection point, followed at higher fields by γ ∝ H 1 . Here, we argue that, within the two-band theory of superconductivity, an inflection point may occur if the interband coupling is dominant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Pseudopotentials for quantum Monte Carlo studies of transition metal oxides

Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We have generated a set of neon-core pseudopotentials with small cutoff radii for the early transition metal elements Sc to Zn within the local density approximation of density functional theory. The pseudopotentials have been directly tested for accuracy within QMC by calculating the first through fourth ionization potentials of the isolated transition metal (M) atoms and the binding curve of each M-O dimer. We find the ionization potentials to be accurate to 0.16(1) eV, on average, relative to experiment. The equilibrium bond lengths of the dimers are within 0.5(1)% of experimental values, on average, and the binding energies are also typically accurate to 0.18(3) eV. The level of accuracy we find for atoms and dimers is comparable to what has recently been observed for bulk metals and oxides using the same pseudopotentials. Our QMC pseudopotential results compare well with the findings of previous QMC studies and benchmark quantum chemical calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Parameter transferability, self-doping, and metallicity in LaNiO 3 / LaMnO 3 superlattices

Motivated by recent experiments, we use the +U extension of the generalized gradient approximation to density functional theory to study superlattices composed of alternating layers of LaNiO 3 and LaMnO 3 . For comparison we also study a rocksalt [(111) double perovskite] structure and bulk LaNiO 3 and LaMnO 3 . A Wannier function analysis indicates that band parameters are transferable from bulk to superlattice situations with the exception of the transition-metal d-level energy, which has a contribution from the change in d-shell occupancy. The charge transfer from Mn to Ni is found to be moderate in the superlattice, indicating metallic behavior, in contrast to the insulating behavior found in recent experiments, while the rocksalt structure is found to be insulating with a large Mn-Ni charge transfer. We suggest a high density of cation antisite defects may account for the insulating behavior experimentally observed in short-period superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Monte Carlo control loops for cosmic shear cosmology with DES Year 1 data

Weak lensing by large-scale structure is a powerful probe of cosmology and of the dark universe. This cosmic shear technique relies on the accurate measurement of the shapes and redshifts of background galaxies and requires precise control of systematic errors. Monte Carlo control loops (MCCL) is a forward modeling method designed to tackle this problem. It relies on the ultra fast image generator (UFig) to produce simulated images tuned to match the target data statistically, followed by calibrations and tolerance loops. Here, we present the first end-to-end application of this method, on the Dark Energy Survey (DES) Year 1 wide field imaging data. We simultaneously measure the shear power spectrum $C_ℓ$ and the redshift distribution $n(z)$ of the background galaxy sample. The method includes maps of the systematic sources, point spread function (PSF), an approximate Bayesian computation (ABC) inference of the simulation model parameters, a shear calibration scheme, and a fast method to estimate the covariance matrix. We find a close statistical agreement between the simulations and the DES Y1 data using an array of diagnostics. In a nontomographic setting, we derive a set of $C_ℓ$ and $n(z)$ curves that encode the cosmic shear measurement, as well as the systematic uncertainty. Following a blinding scheme, we measure the combination of $Ω_m$, $σ_8$, and intrinsic alignment amplitude $A_{IA}$, defined as $S_8D_{IA}=σ_8(Ω_m/0.3)^{0.5}D_{IA}$, where $D_{IA}=1-0.11(A_{IA}-1)$. We find $S_8D_{IA}=0.8954_{-0.039}^{+0.054}$, where systematics are at the level of roughly 60% of the statistical errors. We discuss these results in the context of earlier cosmic shear analyses of the DES Y1 data. Our findings indicate that this method and its fast runtime offer good prospects for cosmic shear measurements with future wide-field surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Search for Higgs boson pair production in the two bottom quarks plus two photons final state in p p collisions at s = 13 TeV with the ATLAS detector

Searches are performed for nonresonant and resonant di-Higgs boson production in the $b\bar{b}γγ$ final state. The dataset used corresponds to an integrated luminosity of 139 fb –1 of proton–proton collisions at a center-of-mass energy of 13 TeV recorded by the ATLAS detector at the CERN Large Hadron Collider. No excess above the expected background is found and upper limits on the di-Higgs boson production cross sections are set. A 95% confidence-level upper limit of 4.2 times the cross section predicted by the Standard Model is set on pp → HH nonresonant production, where the expected limit is 5.7 times the Standard Model predicted value. The expected constraints are obtained for a background hypothesis excluding pp → HH production. The observed (expected) constraints on the Higgs boson trilinear coupling modifier κ λ are determined to be [–1.5, 6.7] ([– 2.4, 7.7]) at 95% confidence level, where the expected constraints on κ λ are obtained excluding pp → HH production from the background hypothesis. For resonant production of a new hypothetical scalar particle X (X → HH → $b\bar{b}γγ$), limits on the cross section for pp → X → HH are presented in the narrow-width approximation as a function of m X in the range 251 GeV ≤ m X ≤ 1000 GeV. The observed (expected) limits on the cross section for pp → X → HH range from 640 fb to 44 fb (391 fb to 46 fb) over the considered mass range.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Lattice holography on a quantum computer

We explore the potential application of quantum computers to the examination of lattice holography, which extends to the strongly coupled bulk theory regime. With adiabatic evolution, we compute the ground state of a spin system on a ( 2 + 1 )-dimensional hyperbolic lattice, and measure the spin-spin correlation function on the boundary. Notably, we observe that with achievable resources for coming quantum devices, the correlation function demonstrates an approximate scale-invariant behavior, aligning with the pivotal theoretical predictions of the anti–de Sitter/conformal field theory correspondence. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

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

Ion recombination correction in carbon ion beams

Purpose: In this work, ion recombination is studied as a function of energy and depth in carbon ion beams. Methods: Measurements were performed in three different passively scattered carbon ion beams with energies of 62 MeV/n, 135 MeV/n, and 290 MeV/n using various types of plane-parallel ionization chambers. Experimental results were compared with two analytical models for initial recombination. One model is generally used for photon beams and the other model, developed by Jaffé, takes into account the ionization density along the ion track. An investigation was carried out to ascertain the effect on the ion recombination correction with varying ionization chamber orientation with respect to the direction of the ion tracks. The variation of the ion recombination correction factors as a function of depth was studied for a Markus ionization chamber in the 62 MeV/n nonmodulated carbon ion beam. This variation can be related to the depth distribution of linear energy transfer. Results: Results show that the theory for photon beams is not applicable to carbon ion beams. On the other hand, by optimizing the value of the ionization density and the initial mean-square radius, good agreement is found between Jaffé’s theory and the experimental results. As predicted by Jaffé’s theory, the results confirm that ion recombination corrections strongly decrease with an increasing angle between the ion tracks and the electric field lines. For the Markus ionization chamber, the variation of the ion recombination correction factor with depth was modeled adequately by a sigmoid function, which is approximately constant in the plateau and strongly increasing in the Bragg peak region to values of up to 1.06. Except in the distal edge region, all experimental results are accurately described by Jaffé’s theory. Conclusions: Experimental results confirm that ion recombination in the investigated carbon ion beams is dominated by initial recombination. Ion recombination corrections are found to be significant and cannot be neglected for reference dosimetry and for the determination of depth dose curves in carbon ion beams.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Collisional Broadening of CO{sub 2} Transition Lines 10{sup 0}0–00{sup 0}1 by Inert Gas Atoms at 300–700 K

Using a tunable CO{sub 2} laser, unsaturated absorption coefficients in pure CO{sub 2} and binary CO{sub 2} gas mixtures with inert gases He, Ar, Kr, and Xe in a 1 : 2 ratio at 100 Torr were measured at the central frequencies of the R(8), R(22), P(8), P(22), and P(32) CO{sub 2} spectral lines of the 10{sup 0}0-00{sup 0}1 transition at 300–700 K. The coefficients of the collisional broadening of the CO{sub 2} spectral lines by He, Ar, Kr, and Xe are determined. The obtained temperature dependences of the collisional broadening coefficients are approximated by power functions with two different degrees.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Photoionization of the Bound Systems at High Energies

We consider photoionization of a system bound by the central potential V(r). We demonstrate that the high energy nonrelativistic asymptotics of the photoionization cross section can be obtained without solving the wave equation. The asymptotics can be expressed in terms of the Fourier transform of the potential by employing the Lippmann–Schwinger equation. We find the asymptotics for the screened Coulomb field. We demonstrate that the leading corrections to this asymptotics are described by the universal factor. The high energy nonrelativistic asymptotics is found to be determined by the analytic properties of the potential V(r). We show that the energy dependence of the asymptotics of photoionization cross sections of fullerenes is to large extent model-dependent. We demonstrate that if the fullerene field V(r) is approximated by the function with singularities in the complex plane, the power drop of the asymptotics is reached at the energies which are so high that the cross section becomes unobservably small. The preasymptotic behavior with a faster decrease of the cross sections becomes important in these cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Resolved photons in S HERPA

We present the first complete simulation framework, in the SHERPA event generator, for resolved photon interactions at next-to leading order accuracy. It includes photon spectra obtained through the equivalent-photon approximation, parton distribution functions to parametrize the hadronic structure of quasi-real photons, the matching of the parton shower to next-to leading order QCD calculations for resolved photon cross sections, and the modelling of multiple-parton interactions. We validate our framework against a wide range of photo-production data from LEP and HERPA experiments, observing good overall agreement. We identify important future steps relevant for high-quality simulations at the planned Electron–Ion Collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The Earth Microbiome project: successes and aspirations

Here, the Earth Microbiome Project (EMP) was launched in August 2010, with the ambitious aim of constructing a global catalogue of the uncultured microbial diversity of this planet. The primary vision of the Earth Microbiome Project, to process the microbial diversity and functional potential from approximately 200,000 environmental samples, marks it as an undertaking so massive that it was at first considered to be pure folly (as late as 2012, Jonathan Eisen was quoted in Nature as saying ‘Knight and Gilbert literally talk about sampling the entire planet. It is ludicrous and not feasible - yet they are doing it’ [1]).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

On the Nonlinear Dynamics and Quasi-Statics of Tape Joined Structures

Tape joints have been a key tool in assembly of nuclear weapons for almost 40 years. In that time sufficient experience has been gained to have confidence on the robustness of this technology within established design constraints; the structural dynamics of systems assembled by tape joints are much less well understood. Though there is lore that tape joined structures behave linearly in the axial direction, even that is contradicted by the literature, where such structures are found to be bi-linear (nonlinear) in axial modes. Experimental results presented here show much more significant nonlinearity when such systems vibrate in such a way that there is bending across the joint cross-section. In addition, it will be difficult to understand the nonlinear structural dynamics before the pre-loads on the tape joints is known. Therefore, a strategy to deduce the joint pre-loads from surface strain measurements has been developed. This technique exploits finite element analysis to generate an approximate Green’s function to map tape loads to surface strain and employs numerical optimization to solve an inverse problem. This technique is demonstrated on the same test specimen employed in the dynamics experiments.

Segalman, Daniel Joseph↗
DOE OSTI2016

CHIRP-Like Signals: Estimation, Detection and Processing A Sequential Model-Based Approach

Chirp signals have evolved primarily from radar/sonar signal processing applications specifically attempting to estimate the location of a target in surveillance/tracking volume. The chirp, which is essentially a sinusoidal signal whose phase changes instantaneously at each time sample, has an interesting property in that its correlation approximates an impulse function. It is well-known that a matched-filter detector in radar/sonar estimates the target range by cross-correlating a replicant of the transmitted chirp with the measurement data reflected from the target back to the radar/sonar receiver yielding a maximum peak corresponding to the echo time and therefore enabling the desired range estimate. In this application, we perform the same operation as a radar or sonar system, that is, we transmit a “chirp-like pulse” into the target medium and attempt to first detect its presence and second estimate its location or range. Our problem is complicated by the presence of disturbance signals from surrounding broadcast stations as well as extraneous sources of interference in our frequency bands and of course the ever present random noise from instrumentation. First, we discuss the chirp signal itself and illustrate its inherent properties and then develop a model-based processing scheme enabling both the detection and estimation of the signal from noisy measurement data.

42 ENGINEERING↗