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DOE OSTI2017

Projected Hartree-Fock theory as a polynomial of particle-hole excitations and its combination with variational coupled cluster theory

Projected Hartree-Fock theory provides an accurate description of many kinds of strong correlations but does not properly describe weakly correlated systems. Coupled cluster theory, in contrast, does the opposite. It therefore seems natural to combine the two so as to describe both strong and weak correlations with high accuracy in a relatively black-box manner. Combining the two approaches, however, is made more difficult by the fact that the two techniques are formulated very differently. In earlier work, we showed how to write spin-projected Hartree-Fock in a coupled-cluster-like language. Here in this work, we fill in the gaps in that earlier work. Further, we combine projected Hartree-Fock and coupled cluster theory in a variational formulation and show how the combination performs for the description of the Hubbard Hamiltonian and for several small molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Polynomial-product states: A symmetry-projection-based factorization of the full coupled cluster wavefunction in terms of polynomials of double excitations

Our goal is to remedy the failure of symmetry-adapted coupled-cluster theory in the presence of strong correlation. Previous work along these lines has taken us from a diagram-level analysis of the coupled-cluster equations to an understanding of the collective modes which can occur in various channels of the coupled-cluster equations to the exploration of non-exponential wavefunctions in efforts to combine coupled-cluster theory with symmetry projection. In this manuscript, we extend these efforts by introducing a new, polynomial product wavefunction ansatz that incorporates information from symmetry projection into standard coupled-cluster theory in a way that attempts to mitigate the effects of the lack of size extensivity and size consistency characteristic of symmetry-projected methods. Finally, we describe the new approach in detail within the context of our previous efforts, explore some illustrative calculations, and consider one route for reducing the computational cost of the new method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Symmetry-projected cluster mean-field theory applied to spin systems

We introduce S z spin-projection based on cluster mean-field theory and apply it to the ground state of strongly correlated spin systems. In cluster mean-fields, the ground state wavefunction is written as a factorized tensor product of optimized cluster states. In previous work, we have focused on unrestricted cluster mean-field, where each cluster is S z symmetry adapted. We here remove this restriction by introducing a generalized cluster mean-field (GcMF) theory, where each cluster is allowed to access all S z sectors, breaking S z symmetry. In addition, a projection scheme is used to restore global S z , which gives rise to the S z spin-projected generalized cluster mean-field (S z GcMF). Both of these extensions contribute to accounting for inter-cluster correlations. We benchmark these methods on the 1D, quasi-2D, and 2D J 1 – J 2 and XXZ Heisenberg models. Furthermore, our results indicate that the new methods (GcMF and S z GcMF) provide a qualitative and semi-quantitative description of the Heisenberg lattices in the regimes considered, suggesting them as useful references for further inter-cluster correlations, which are discussed in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Acousto-optic laser projection systems for displaying TV information

This review addresses various approaches to television projection imaging on large screens using lasers. Results are presented of theoretical and experimental studies of an acousto-optic projection system operating on the principle of projecting an image of an entire amplitude-modulated television line in a single laser pulse. We consider characteristic features of image formation in such a system and the requirements for its individual components. Particular attention is paid to nonlinear distortions of the image signal, which show up most severely at low modulation signal frequencies. We discuss the feasibility of improving the process efficiency and image quality using acousto-optic modulators and pulsed lasers. Real-time projectors with pulsed line imaging can be used for controlling high-intensity laser radiation. (review)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2017

Reconsidering barriers to wind power projects: community engagement, developer transparency and place

In 2016, we undertook a nationally representative wind power perceptions survey of individuals living within 8 km of over 600 projects in the United States, generating 1705 telephone, web, and mail responses. We sought information on a variety of topics, including procedural fairness and its relationship to project attitude, the foci of the present analysis. Here, we present a series of descriptive statistics and regression results, emphasizing those residents who were aware of their local project prior to construction. Sample weighting is employed to account for stratification and non-response. We find that a developer being open and transparent, a community being able to influence the outcome, and having a say in the planning process are all statistically significant predictors of a process perceived as being ‘fair,’ with an open and transparent developer having the largest effect. We also find developer transparency and ability to influence outcomes to have statistically significant relationships to a more positive attitude, with those findings holding when aesthetics, landscape, and wind turbine sound considerations are controlled for. The results indicate that jurisdictions might consider developing procedures, which ensure citizens are consulted and heard, and benchmarks or best practices for developer interaction with communities and citizens.

17 WIND ENERGY↗

DOE OSTI2017

Progress in the U.S./Japan PHENIX Project for the Technological Assessment of Plasma Facing Components for DEMO Reactors

The PHENIX Project is a 6-year U.S./Japan bilateral, multi-institutional collaboration program for the Technological Assessment of Plasma Facing Components for DEMO Reactors. The goal is to address the technical feasibility of helium-cooled divertor concepts using tungsten as the armor material in fusion power reactors. The project specifically attempts to (1) improve heat transfer modeling for helium-cooled divertor systems through experiments including steady-state and pulsed high-heat-load testing, (2) understand the thermomechanical properties of tungsten metals and alloys under divertor-relevant neutron irradiation conditions, and (3) determine the behavior of tritium in tungsten materials through high-flux plasma exposure experiments. The High Flux Isotope Reactor and the Plasma Arc Lamp facility at Oak Ridge National Laboratory, the Tritium Plasma Experiment facility at Idaho National Laboratory, and the helium loop at Georgia Institute of Technology are utilized for evaluation of the response to high heat loads and tritium interactions of irradiated and unirradiated materials and components. This paper provides an overview of the progress achieved during the first 3 years and discusses the plan for the remainder of the project.

Kato, Yutai↗

DOE OSTI2011

Ca II AND Na I QUASAR ABSORPTION-LINE SYSTEMS IN AN EMISSION-SELECTED SAMPLE OF SDSS DR7 GALAXY/QUASAR PROJECTIONS. I. SAMPLE SELECTION

The aim of this project is to identify low-redshift host galaxies of quasar absorption-line systems by selecting galaxies that are seen in projection onto quasar sightlines. To this end, we use the Seventh Data Release of the Sloan Digital Sky Survey to construct a parent sample of 97,489 galaxy/quasar projections at impact parameters of up to 100 kpc to the foreground galaxy. We then search the quasar spectra for absorption-line systems of Ca II and Na I within {+-}500 km s{sup -1} of the galaxy's velocity. This yields 92 Ca II and 16 Na I absorption systems. We find that most of the Ca II and Na I systems are sightlines through the Galactic disk, through high-velocity cloud complexes in our halo, or Virgo Cluster sightlines. Placing constraints on the absorption line rest equivalent width significance ({>=}3.0{sigma}), the local standard of rest velocity along the sightline ({>=}345 km s{sup -1}), and the ratio of the impact parameter to the galaxy optical radius ({<=}5.0), we identify four absorption-line systems that are associated with low-redshift galaxies at high confidence, consisting of two Ca II systems (one of which also shows Na I) and two Na I systems. These four systems arise in blue, {approx}L*{sub r} galaxies. Tables of the 108 absorption systems are provided to facilitate future follow-up.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2012

PROJECTED ROTATIONAL VELOCITIES AND STELLAR CHARACTERIZATION OF 350 B STARS IN THE NEARBY GALACTIC DISK

Projected rotational velocities (v sin i) are presented for a sample of 350 early B-type main-sequence stars in the nearby Galactic disk. The stars are located within {approx}1.5 kpc from the Sun, and the great majority within 700 pc. The analysis is based on high-resolution spectra obtained with the MIKE spectrograph on the Magellan Clay 6.5 m telescope at the Las Campanas Observatory in Chile. Spectral types were estimated based on relative intensities of some key line absorption ratios and comparisons to synthetic spectra. Effective temperatures were estimated from the reddening-free Q index, and projected rotational velocities were then determined via interpolation on a published grid that correlates the synthetic FWHM of the He I lines at 4026, 4388 and 4471 A with v sin i. As the sample has been selected solely on the basis of spectral types, it contains a selection of B stars in the field, in clusters, and in OB associations. The v sin i distribution obtained for the entire sample is found to be essentially flat for v sin i values between 0 and 150 km s{sup -1}, with only a modest peak at low projected rotational velocities. Considering subsamples of stars, there appears to be a gradation in the v sin i distribution with the field stars presenting a larger fraction of the slow rotators and the cluster stars distribution showing an excess of stars with v sin i between 70 and 130 km s{sup -1}. Furthermore, for a subsample of potential runaway stars we find that the v sin i distribution resembles the distribution seen in denser environments, which could suggest that these runaway stars have been subject to dynamical ejection mechanisms.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

The BANANA project. V. Misaligned and precessing stellar rotation axes in CV Velorum

As part of the Binaries Are Not Always Neatly Aligned project (BANANA), we have found that the eclipsing binary CV Velorum has misaligned rotation axes. Based on our analysis of the Rossiter-McLaughlin effect, we find sky-projected spin-orbit angles of β{sub p} = –52° ± 6° and β{sub s} = 3° ± 7° for the primary and secondary stars (B2.5V + B2.5V, P = 6.9 days). We combine this information with several measurements of changing projected stellar rotation speeds (vsin i {sub *}) over the last 30 yr, leading to a model in which the primary star's obliquity is ≈65°, and its spin axis precesses around the total angular momentum vector with a period of about 140 yr. The geometry of the secondary star is less clear, although a significant obliquity is also implicated by the observed time variations in the vsin i {sub *}. By integrating the secular tidal evolution equations backward in time, we find that the system could have evolved from a state of even stronger misalignment similar to DI Herculis, a younger but otherwise comparable binary.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

THE MILKY WAY PROJECT: LEVERAGING CITIZEN SCIENCE AND MACHINE LEARNING TO DETECT INTERSTELLAR BUBBLES

We present Brut, an algorithm to identify bubbles in infrared images of the Galactic midplane. Brut is based on the Random Forest algorithm, and uses bubbles identified by >35,000 citizen scientists from the Milky Way Project to discover the identifying characteristics of bubbles in images from the Spitzer Space Telescope. We demonstrate that Brut's ability to identify bubbles is comparable to expert astronomers. We use Brut to re-assess the bubbles in the Milky Way Project catalog, and find that 10%-30% of the objects in this catalog are non-bubble interlopers. Relative to these interlopers, high-reliability bubbles are more confined to the mid-plane, and display a stronger excess of young stellar objects along and within bubble rims. Furthermore, Brut is able to discover bubbles missed by previous searches—particularly bubbles near bright sources which have low contrast relative to their surroundings. Brut demonstrates the synergies that exist between citizen scientists, professional scientists, and machine learning techniques. In cases where ''untrained' citizens can identify patterns that machines cannot detect without training, machine learning algorithms like Brut can use the output of citizen science projects as input training sets, offering tremendous opportunities to speed the pace of scientific discovery. A hybrid model of machine learning combined with crowdsourced training data from citizen scientists can not only classify large quantities of data, but also address the weakness of each approach if deployed alone.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Alfvén eigenmode stability in a JET afterglow deuterium plasma and projections to deuterium–tritium plasmas

Abstract The performance of fusion devices relies strongly on the good confinement of energetic particles (EPs). Therefore, the investigation of EP transport by magnetohydrodynamic instabilities is one of the key aspects in the development of plasma scenarios. Alfvénic instabilities in particular can lead to significant losses of alpha particles that are essential for plasma self-heating. A so-called afterglow scheme has been developed to study the destabilization of Alfvén eigenmodes (AEs) by alpha particles and associated EP transport in the JET tokamak. In this work, the linear stability of AEs is discussed for the partial afterglow phase in a JET deuterium plasma discharge and for the full afterglow phase in a projected deuterium–tritium (DT) plasma. Thanks to recent upgrades in the tokamak transport code TRANSP, one can account for the contributions of different EP species to mode stability. Analysis of deuterium plasmas shows that AE growth rates are extremely sensitive to the energy and distribution of fast ions. An increase in fast ion energy can lead to more unstable AEs. In the afterglow phase of projected DT plasmas, it is EPs that mostly drive the AEs. However, the drive by alpha particles is comparable to that by beam ions and their contribution to the net growth rate might be hard to separate. According to the discussed projections, the destabilization of AEs might be ineffective because the background plasma damping significantly exceeds the EP drive. In this case, the development of an alternative plasma scenario that allows us to overcome such damping would be required in future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

Cosmological perturbations in the projectable version of Hořava-Lifshitz gravity

We consider linear perturbations about a homogeneous and isotropic cosmological background in the projectable version of Hořava-Lifshitz gravity. Starting from the action for cosmological perturbations, we identify the canonically normalized fluctuation variables. We find that - in contrast to what happens in the non-projectable version of the theory - the extra scalar cosmological perturbation mode is already dynamical at the level of linear perturbations and is either ghost-like or tachyonic depending on the value of a free parameter. This indicates a problem for the projectable version of Hořava-Lifshitz gravity.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Imprints of local lightcone \ projection effects on the galaxy bispectrum. Part II

General relativistic imprints on the galaxy bispectrum arise from observational (or projection) effects. The lightcone projection effects include local contributions from Doppler and gravitational potential terms, as well as lensing and other integrated contributions. We recently presented for the first time, the correction to the galaxy bispectrum from all local lightcone projection effects up to second order in perturbations. Here we provide the details underlying this correction, together with further results and illustrations. For moderately squeezed shapes, the correction to the Newtonian prediction is ∼ 30% on equality scales at z ∼ 1. We generalise our recent results to include the contribution, up to second order, of magnification bias (which affects some of the local terms) and evolution bias.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Verification of Electromagnetic Physics Models for Parallel Computing Architectures in the GeantV Project

An intensive R&D and programming effort is required to accomplish new challenges posed by future experimental high-energy particle physics (HEP) programs. The GeantV project aims to narrow the gap between the performance of the existing HEP detector simulation software and the ideal performance achievable, exploiting latest advances in computing technology. The project has developed a particle detector simulation prototype capable of transporting in parallel particles in complex geometries exploiting instruction level microparallelism (SIMD and SIMT), task-level parallelism (multithreading) and high-level parallelism (MPI), leveraging both the multi-core and the many-core opportunities. We present preliminary verification results concerning the electromagnetic (EM) physics models developed for parallel computing architectures within the GeantV project. In order to exploit the potential of vectorization and accelerators and to make the physics model effectively parallelizable, advanced sampling techniques have been implemented and tested. In this paper we introduce a set of automated statistical tests in order to verify the vectorized models by checking their consistency with the corresponding Geant4 models and to validate them against experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Augmented signal processing in Liquid Argon Time Projection Chambers with a deep neural network

The Liquid Argon Time Projection Chamber (LArTPC) is an advanced neutrino detector technology widely used in recent and upcoming accelerator neutrino experiments. It features a low energy threshold and high spatial resolution that allow for comprehensive reconstruction of event topologies. In current-generation LArTPCs, the recorded data consist of digitized waveforms on wires produced by induced signal on wires of drifting ionization electrons, which can also be viewed as two-dimensional (2D) (time versus wire) projection images of charged-particle trajectories. For such an imaging detector, one critical step is the signal processing that reconstructs the original charge projections from the recorded 2D images. For the first time, we introduce a deep neural network in LArTPC signal processing to improve the signal region of interest detection. By combining domain knowledge (e.g., matching information from multiple wire planes) and deep learning, this method shows significant improvements over traditional methods. This work details the method, software tools, and performance evaluated with realistic detector simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Downscaling Global Land Cover Projections from an Integrated Assessment Model for Use in Regional Analyses: Results and Evaluation for the US from 2005 to 2095

Projections of land cover change generated from Integrated Assessment Models (IAM) and other economic-based models can be applied for analyses of environmental impacts at subregional and landscape scales. For those IAM and economic models that project land use at the sub-continental or regional scale, these projections must be downscaled and spatially distributed prior to use in climate or ecosystem models. Downscaling efforts to date have been conducted at the national extent with relatively high spatial resolution (30m) and at the global extent with relatively coarse spatial resolution (0.5 degree).

West, Tristram O.↗

DOE OSTI2021

US wildfire potential: a historical view and future projection using high-resolution climate data

Abstract Recent wildfires in the western United States have led to substantial economic losses and social stresses. There is a great concern that the new climatic state may further increase the intensity, duration, and frequency of wildfires. To examine temporal and spatial features of historical wildfire trends and future changes, a common fire index, the Keetch–Byram Drought Index (KBDI), is calculated over the contiguous United States (CONUS) and Alaska. We introduce an efficient initialization method and calculate 36 years (1982–2017) of historical KBDI at 4 km using a high-quality observational dataset. KBDIs are also calculated at 12 km using regional climate models and extended into the mid- and late-21st century. Based on the observational data, annual mean (and 95th percentile) KBDI over forested regions in the southwestern and northwestern CONUS has risen since 1982 at a rate of 5.2 (4.0) and 2.9 (3.3) per year, respectively, indicating a persistent drying trend fostering fire activities; the number of days exceeding the top 5% historical KBDI has increased by 16 and 25 d in the 36 years. Multiple regional climate model simulations project increasing wildfire potential and longer fire seasons over broader areas based on the estimated KBDI for the mid- and late-21st century. By the end of the century, most of the CONUS would experience about 90–189 more days per year exceeding the historical local maximum KBDI; areas with high KBDI (>600), whose occurrence correlates with large burned area, are projected to broaden by nearly 60 times in the southern CONUS. While both temperature and precipitation contribute to future KBDI changes, warming is the main driver of more frequent, intense and wide-spread extreme wildfires indicated by high KBDIs in future projections.

54 ENVIRONMENTAL SCIENCES↗