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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Geometry of quantum Hall states: Gravitational anomaly and transport coefficients

We show that universal transport coefficients of the fractional quantum Hall effect (FQHE) can be understood as a response to variations of spatial geometry. Some transport properties are essentially governed by the gravitational anomaly. We develop a general method to compute correlation functions of FQH states in a curved space, where local transformation properties of these states are examined through local geometric variations. We introduce the notion of a generating functional and relate it to geometric invariant functionals recently studied in geometry. We develop two complementary methods to study the geometry of the FQHE. One method is based on iterating a Ward identity, while the other is based on a field theoretical formulation of the FQHE through a path integral formalism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Four-Coordinate Fe N 2 and Imido Complexes Supported by a Hemilabile NNC Heteroscorpionate Ligand

Inspired by mechanistic proposals for N 2 reduction at the nitrogenase FeMo cofactor, we report herein a new, strongly σ-donating heteroscorpionate ligand featuring two weak-field pyrazoles and an alkyl donor. This ligand supports four-coordinate Fe(I)-N 2 , Fe(II)-Cl, and Fe(III)-imido complexes, which we have characterized using a variety of spectroscopic and computational methods. Structural and quantum mechanical analysis reveal the nature of the Fe–C bonds to be essentially invariant between the complexes, with conversion between the (formally) low-valent Fe-N 2 and high-valent Fe-imido complexes mediated by pyrazole hemilability. This presents a useful strategy for substrate reduction at such low-coordinate centers and suggests a mechanism by which FeMoco might accommodate the binding of both π-acidic and π-basic nitrogenous substrates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Ab initio calculation of the electronic absorption spectrum of liquid water

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

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

Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function

Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature methods, since these methods require an explicit evaluation of multiple excited states in order to account for any finite-temperature effects. Using a Matsubara Green’s function formalism remains a viable alternative, since in this formalism it is easier to include thermal effects and to connect the dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. However, despite the promising properties of this formalism, little is known about the multiple solutions of the non-linear equations present in the self-consistent Matsubara formalism and only a few cases involving a full Coulomb Hamiltonian were investigated in the past. In this study, to shed some light onto the iterative nature of the Green’s function solutions, we self-consistently evaluate the thermodynamic quantities for a one-dimensional (1D) hydrogen solid at various interatomic separations and temperatures using the self-energy approximated to second-order (GF2). At many points in the phase diagram of this system, multiple phases such as a metal and an insulator exist, and we are able to determine the most stable phase from the analysis of Helmholtz energies. Additionally, we show the evolution of the spectrum of 1D boron nitride to demonstrate that GF2 is capable of qualitatively describing the temperature effects influencing the size of the band gap.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles and doubles with the perturbative triples method [CCSD(T)F12¯] for high-spin states of open-shell species. The approach is based on the conventional open-shell CCSD formalism [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)] utilizing the domain local pair-natural orbitals (DLPNO) framework. The use of spin-independent set of pair-natural orbitals ensures exact agreement with the closed-shell formalism reported previously, with only marginally impact on the cost (e.g., the open-shell formalism is only 1.5 times slower than the closed-shell counterpart for the C160H322 n-alkane, with the measured size complexity of ≈1.2). Evaluation of coupled-cluster energies near the complete-basis-set (CBS) limit for open-shell systems with more than 550 atoms and 5000 basis functions is feasible on a single multi-core computer in less than 3 days. The aug-cc-pVTZ DLPNO-CCSD(T)F12¯ contribution to the heat of formation for the 50 largest molecules among the 348 core combustion species benchmark set [J. Klippenstein et al., J. Phys. Chem. A 121, 6580–6602 (2017)] had root-mean-square deviation (RMSD) from the extrapolated CBS CCSD(T) reference values of 0.3 kcal/mol. For a more challenging set of 50 reactions involving small closed- and open-shell molecules [G. Knizia et al., J. Chem. Phys. 130, 054104 (2009)], the aug-cc-pVQ(+d)Z DLPNO-CCSD(T)F12¯ yielded a RMSD of ∼0.4 kcal/mol with respect to the CBS CCSD(T) estimate.

Kumar, Ashutosh (ORCID:0000000175896030)↗
DOE OSTI2015

Evidence for enhanced persistent emission during sub-eddington thermonuclear bursts

In a recent paper we found evidence for an increase in the accretion rate during photospheric radius expansion bursts, quantified by a variable normalization factor f{sub a} on the preburst persistent emission. Here we follow this result up on a much larger sample of 1759 type I X-ray bursts from 56 sources. We show that the variable persistent flux method provides improvements in the quality of spectral fits for type I bursts, whether or not they reach the Eddington luminosity. The new approach has an estimated Bayes factor of 64 improvement over the standard method, and we recommend that the procedure be adopted as standard for analyzing type I bursts. We show evidence that the remaining discrepancies to a formally consistent spectral model are due to the burst component deviating significantly from a blackbody, rather than variations in the spectral shape of the persistent emission component. In bursts that do not show radius expansion, the persistent emission enhancement does not exceed 37% of the Eddington flux. We use this observation to constrain the Eddington flux of sources for which F{sub Edd} has not been directly measured.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Towards a self-consistent analysis of the anisotropic galaxy two- and three-point correlation functions on large scales: application to mock galaxy catalogues

We establish a practical method for the joint analysis of anisotropic galaxy two- and three-point correlation functions (2PCF and 3PCF, respectively) on the basis of the decomposition formalism of the 3PCF using tripolar spherical harmonics. We perform such an analysis with MultiDark-Patchy mock catalogues to demonstrate and understand the benefit of the anisotropic 3PCF. We focus on scales above $80\, h^{-1}\, {\rm Mpc}$, and use information from the shape and the baryon acoustic oscillation (BAO) signals of the 2PCF and 3PCF. We also apply density field reconstruction to increase the signal-to-noise ratio of BAO in the 2PCF measurement, but not in the 3PCF measurement. In particular, we study in detail the constraints on the angular diameter distance and the Hubble parameter. We build a model of the bispectrum or 3PCF that includes the non-linear damping of the BAO signal in redshift space. We carefully account for various uncertainties in our analysis including theoretical models of the 3PCF, window function corrections, biases in estimated parameters from the fiducial values, the number of mock realizations to estimate the covariance matrix, and bin size. The joint analysis of the 2PCF and 3PCF monopole and quadrupole components shows a $30{{\ \rm per\ cent}}$ and $20{{\ \rm per\ cent}}$ improvement in Hubble parameter constraints before and after reconstruction of the 2PCF measurements, respectively, compared to the 2PCF analysis alone. Furthermore, this study clearly shows that the anisotropic 3PCF increases cosmological information from galaxy surveys and encourages further development of the modelling of the 3PCF on smaller scales than we consider.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Finite-temperature calculations of the Compton profile of Be, Li, and Si

High resolution inelastic x-ray scattering experiments are widely used to study the electronic and chemical properties of materials under a range of conditions, from ambient temperature to the warm dense matter regime. Here, we use the real-space multiple scattering (RSMS) Green's function formalism coupled with density functional theory molecular dynamics (DFT-MD) to study thermal effects on the Compton profile (CP) of disordered systems. The RSMS method is advantageous for calculations of highly disordered, aperiodic systems because it places no restriction on symmetry. As a test, we apply our approach to thermally disordered Be, Li, and Si in both liquid and solid phases. We find good agreement with experimental and other theoretical results, showing that the real-space multiple scattering approach coupled with DFT-MD is an efficient and reliable method for calculating the CP of disordered systems at finite temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

SU-E-T-05: A 2D EPID Transit Dosimetry Model Based On An Empirical Quadratic Formalism

Purpose: To describe a 2D electronic portal imaging device (EPID) transit dosimetry model, based on an empirical quadratic formalism, that can predict either EPID or in-phantom dose distribution for comparisons with EPID captured image or treatment planning system (TPS) dose respectively. Methods: A quadratic equation can be used to relate the reduction in intensity of an exit beam to the equivalent path length of the attenuator. The calibration involved deriving coefficients from a set of dose planes measured for homogeneous phantoms with known thicknesses under reference conditions. In this study, calibration dose planes were measured with EPID and ionisation chamber (IC) in water for the same reference beam (6MV, 100mu, 20×20cm{sup 2}) and set of thicknesses (0–30cm). Since the same calibration conditions were used, the EPID and IC measurements can be related through the quadratic equation. Consequently, EPID transit dose can be predicted from TPS exported dose planes and in-phantom dose can be predicted using EPID distribution captured during treatment as an input. The model was tested with 4 open fields, 6 wedge fields, and 7 IMRT fields on homogeneous and heterogeneous phantoms. Comparisons were done using 2D absolute gamma (3%/3mm) and results were validated against measurements with a commercial 2D array device. Results: The gamma pass rates for comparisons between EPID measured and predicted ranged from 93.6% to 100.0% for all fields and phantoms tested. Results from this study agreed with 2D array measurements to within 3.1%. Meanwhile, comparisons in-phantom between TPS computed and predicted ranged from 91.6% to 100.0%. Validation with 2D array device was not possible for inphantom comparisons. Conclusion: A 2D EPID transit dosimetry model for treatment verification was described and proven to be accurate. The model has the advantage of being generic and allows comparisons at the EPID plane as well as multiple planes in-phantom.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

TH-AB-201-09 [Medical Physics, Jun 2016, v. 43(6)]

Purpose: To determine the k-(Q-msr,Q)^(f-msr,f-ref ) factor, introduced in the small field formalism for five common type chambers used in the calibration of Leksell Gamma-Knife Perfexion model over a range of different phantom electron densities. Methods: Five chamber types including Exradin-A16, A14SL, A14, A1SL and IBA-CC04 are modeled in EGSnrc and PENELOPE Monte Carlo codes using the blueprints provided by the manufacturers. The chambers are placed in a previously proposed water-filled phantom and four 16-cm diameter spherical phantoms made of liquid water, Solid Water, ABS and polystyrene. Dose to the cavity of the chambers and a small water volume are calculated using EGSnrc/PENELOPE codes. The calculations are performed over a range of phantom electron densities for two chamber orientations. Using the calculated dose-ratio in reference and machine specific reference field, the k-(Q-msr,Q)^(f-msr,f-ref ) factor can be determined. Results: When chambers are placed along the symmetry axis of the collimator block (z-axis), the CC04 requires the smallest correction followed by A1SL and A16. However, when detectors are placed perpendicular to z-axis, A14SL needs the smallest and A16 the largest correction. Moreover, an increase in the phantom electron density results in a linear increase in the k-(Q-msr,Q)^(f-msr,f-ref ). Depending on the chambers, the agreement between this study and a previous study performed varies between 0.05–0.70% for liquid water, 0.07–0.85% for Solid Water and 0.00–0.60% for ABS phantoms. After applying the EGSnrc-calculated k-(Q-msr,Q)^(f-msr,f-ref ) factors for A16 to the previously measured dose-rates in liquid water, Solid Water and ABS normalized to the dose-rate measured with TG-21 protocol and ABS phantom, the dose-rate ratios are found to be 1.004±0.002, 0.996±0.002 and 0.998±0.002 (3σ) respectively. Conclusion: Knowing the electron density of the phantoms, the calculated k-(Q-msr,Q)^(f-msr,f-ref ) values in this work will enable users to apply the appropriate correction for their own specific phantom material. LM acknowledges partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant number: 432290)

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Best Practice for the Commercial Deployment of Carbon Dioxide Geologic Storage: Adaptive Management Approach

The Plains CO 2 Reduction (PCOR) Partnership is one of seven regional partnerships formed as part of the U.S. Department of Energy’s National Energy Technology Laboratory Regional Carbon Sequestration Partnerships (RCSP) Initiative. The RCSP Initiative is focused on the safe and long-term storage of CO 2 to support the commercial deployment of carbon capture and storage (CCS). To that end, the PCOR Partnership has spent over 10 years developing, testing, and validating the best methods and technologies to conduct the geologic storage of CO 2 (hereafter referred to as CO 2 storage). Through this effort, the PCOR Partnership has formalized an adaptive management approach (AMA) for the commercial development of CO 2 storage projects. The use of this approach, which draws upon the collective experience and lessons learned from the PCOR Partnership, represents best practice for advancing CO 2 storage projects toward commercial deployment. At the heart of the AMA are four technical elements necessary for any successful CO 2 storage project: 1) site characterization; 2) modeling and simulation; 3) risk assessment; and 4) monitoring, verification, and accounting (MVA). Each of these elements plays a key role in gathering and assessing site-specific data that provide a fundamental understanding of the storage complex and its performance. While each of the four technical elements can provide useful data independently, integrating them through the AMA yields a streamlined, fit-for-purpose strategy for the commercial deployment of CO 2 storage. Key to this integration and resulting best practice are feedback loops that allow the results of each element to serve as inputs to the others. Each iteration of the AMA creates an improved understanding of the storage complex and thus more targeted and efficient applications of the technical elements. For the purpose of establishing an adaptive management framework, hard lines have been drawn between the technical elements of the AMA. However, in practice, the rapid and seamless interaction between the elements can blur these lines. For example, to aid in the analysis and interpretation of site characterization data, a static geocellular model is often required. While this model development is part of the technical element, modeling and simulation, it is an integral part of the site characterization effort. Likewise, much of the monitoring data collected as part of the MVA technical element can be used to inform site characterization. This back-and-forth flow of data and use of models between the technical elements continues throughout the project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Muon-Neutrino Charged-Current Cross Sections from MicroBooNE: First Simultaneous Measurements of Final States with and without Protons for Muon-Neutrino Scattering on Argon

A detailed understanding of muon neutrino charged-current interactions on argon is crucial to the study of neutrino oscillations in current and future experiments using liquid argon time projection chambers. To help fill this need, MicroBooNE has produced a comprehensive set of cross section measurements which simultaneously probe the leptonic and hadronic systems by dividing the inclusive channel into final states with and without protons. Data-driven model validation utilizing the conditional constraint formalism is employed to detect mismodeling that may bias the nominal flux averaged cross section results, which are extracted with the Wiener-SVD unfolding method. The results are compared to widely used event generator predictions revealing significant mismodeling of final states without protons, possibly due to insufficient treatment of final state interactions. These are first differential muon neutrino-argon cross section measurements made simultaneously for final states with and without protons and provide novel information that will help stimulate the improvement of event generator modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Completely Positive Map for Noisy Driven Quantum Systems Derived by Keldysh Expansion

Accurate modeling of decoherence errors in quantum processors is crucial for analyzing and improving gate fidelities. To increase the accuracy beyond that of the Lindblad dynamical map, several generalizations have been proposed, and the exploration of simpler and more systematic frameworks is still ongoing. In this paper, we introduce a decoherence model based on the Keldysh formalism. This formalism allows us to include non-periodic drives and correlated quantum noise in our model. In addition to its wide range of applications, our method is also numerically simple, and yields a CPTP map. These features allow us to integrate the Keldysh map with quantum-optimal-control techniques. We demonstrate that this strategy generates pulses that mitigate correlated quantum noise in qubit state-transfer and gate operations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

Consequences of using nonlinear particle trajectories to compute spatial diffusion coefficients

The propagation of charged particles through interstellar and interplanetary space has often been described as a random process in which the particles are scattered by ambient electromagnetic turbulence. In general, this changes both the magnitude and direction of the particles' momentum. Some situations for which scattering in direction (pitch angle) is of primary interest were studied. A perturbed orbit, resonant scattering theory for pitch-angle diffusion in magnetostatic turbulence was slightly generalized and then utilized to compute the diffusion coefficient for spatial propagation parallel to the mean magnetic field, Kappa. All divergences inherent in the quasilinear formalism when the power spectrum of the fluctuation field falls off as K to the minus Q power (Q less than 2) were removed. Various methods of computing Kappa were compared and limits on the validity of the theory discussed. For Q less than 1 or 2, the various methods give roughly comparable values of Kappa, but use of perturbed orbits systematically results in a somewhat smaller Kappa than can be obtained from quasilinear theory.

Goldstein, M. L.↗
NASA NTRS1982

Level shifts and inelastic electron scattering in dense plasmas

A completely quantum mechanical formalism has been developed to describe the high density plasma effects on fundamental atomic parameters. Both the bound and free electrons are treated by a method which in principle is similar to Hartree's self-consistent field method. The free plasma electrons' wavefunction is obtained from the Schroedinger equation with the effective potential representing the spherically averaged Coulomb interaction with bound and free electrons. Results are given for level shifts, coefficients of transition probabilities, and electron collision cross sections of Ne(9+) for temperatures of 200 and 500 eV for an electron density range of 1-6 x 10 to the 24th per cu cm.

Davis, J.↗
NASA NTRS1989

Photoelectric observations of asteroids 3, 24, 60, 261, and 863

Observations of the five asteroids designated 3 Juno, 24 Themis, 60 Echo, 261 Prymo, and 863 Benkoela over the 1978-1984 period have been subjected to Fourier analysis to obtain composite lightcurves. The method yields a rotation-period value, mean absolute magnitudes for each night of observation, and Fourier coefficients that define composite-lightcurve shape, with formal error estimates for all quantities. The first three of the asteroids listed exhibit significant variation in surface albedo.

Harris, A. W.↗
NASA NTRS1990

The vibrating ribbon problem revisited

A revised formal solution of the vibrating ribbon problem of hydrodynamic stability is presented. The initial formulation of Gaster (1965) is modified by application of the Briggs method and a careful treatment of the complex double Fourier transform inversions. Expressions are obtained in a natural way for the discrete spectrum as well as for the four branches of the continuous spectra. These correspond to discrete and branch-cut singularities in the complex wavenumber plane. The solutions from the continuous spectra decay both upsteam and downstream of the ribbon, with the decay in the upstream direction being much more rapid than that in the downstream direction. Comments and clarification of related prior work are made.

Ashpis, David E.↗
NASA NTRS1992

Electromagnetic processes in nucleus-nucleus collisions relating to space radiation research

Most of the papers within this report deal with electromagnetic processes in nucleus-nucleus collisions which are of concern in the space radiation program. In particular, the removal of one and two nucleons via both electromagnetic and strong interaction processes has been extensively investigated. The theory of relativistic Coulomb fission has also been developed. Several papers on quark models also appear. Finally, note that the theoretical methods developed in this work have been directly applied to the task of radiation protection of astronauts. This has been done by parameterizing the theoretical formalism in such a fashion that it can be used in cosmic ray transport codes.

Norbury, John W.↗