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DOE OSTI2015

An efficient matrix product operator representation of the quantum chemical Hamiltonian

We describe how to efficiently construct the quantum chemical Hamiltonian operator in matrix product form. We present its implementation as a density matrix renormalization group (DMRG) algorithm for quantum chemical applications. Existing implementations of DMRG for quantum chemistry are based on the traditional formulation of the method, which was developed from the point of view of Hilbert space decimation and attained higher performance compared to straightforward implementations of matrix product based DMRG. The latter variationally optimizes a class of ansatz states known as matrix product states, where operators are correspondingly represented as matrix product operators (MPOs). The MPO construction scheme presented here eliminates the previous performance disadvantages while retaining the additional flexibility provided by a matrix product approach, for example, the specification of expectation values becomes an input parameter. In this way, MPOs for different symmetries — abelian and non-abelian — and different relativistic and non-relativistic models may be solved by an otherwise unmodified program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Magnetic states of the quasi-one-dimensional iron chalcogenide Ba 2 FeS 3

Quasi-one-dimensional iron-based ladders and chains, with the 3d iron electronic density n=6, are attracting considerable attention. Recently, a new iron chain system Ba 2 FeS 3 , also with n=6, was prepared under high-pressure and high-temperature conditions. Here the magnetic and electronic phase diagrams are theoretically studied for this quasi-one-dimensional compound. Based on first-principles calculations, a strongly anisotropic one-dimensional electronic band behavior near the Fermi level was observed. In addition, a three-orbital electronic Hubbard model for this chain was constructed. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group (DMRG) method, we studied the ground-state phase diagram. A robust staggered ↑-↓-↑-↓ AFM region was unveiled in the chain direction, consistent with our density functional theory (DFT) calculations. Furthermore, at intermediate Hubbard U coupling strengths, this system was found to display an orbital selective Mott phase (OSMP) with one localized orbital and two itinerant metallic orbitals. At very large U/W (W=bandwidth), the system displays Mott insulator characteristics, with two orbitals half-filled and one doubly occupied. Our results for high pressure Ba 2 FeS 3 provide guidance to experimentalists and theorists working on this one-dimensional iron chalcogenide chain material.

1-dimensional systems↗

DOE OSTI2020

High-precision mass measurements of the isomeric and ground states of 44 V: Improving constraints on the isobaric multiplet mass equation parameters of the A=44, 0 + quintet

Background: The quadratic isobaric multiplet mass equation (IMME) has been very successful at predicting the masses of isobaric analog states in the same multiplet, while its coefficients are known to follow specific trends as functions of mass number. The Atomic Mass Evaluation 2016 [Chin. Phys. C 41, 030003 (2017)] 44 V mass value results in an anomalous negative c coefficient for the IMME quadratic term; a consequence of large uncertainty and an unresolved isomeric state. The b and c coefficients can provide useful constraints for construction of the isospin-nonconserving Hamiltonians for the pf shell. In addition, the excitation energy of the 0 + , T = 2 level in 44 V is currently unknown. This state can be used to constrain the mass of the more exotic 44 Cr. Purpose: The aim of the experimental campaign was to perform high-precision mass measurements to resolve the difference between 44 V isomeric and ground states, to test the IMME using the new ground state mass value and to provide necessary ingredients for the future identification of the 0 + , T = 2 state in 44 V. Method: High-precision Penning trap mass spectrometry was performed at LEBIT, located at the National Superconducting Cyclotron Laboratory, to measure the cyclotron frequency ratios of [ 44g,m VO] + versus [ 32 SCO] + , a well-known reference mass, to extract both the isomeric and ground state masses of 44 V. Results: The mass excess of the ground and isomeric states in 44 V were measured to be -23 804.9(80) keV/c 2 and -23 537.0(55) keV/c 2 , respectively. This yielded a new proton separation energy of S p = 1 773(10) keV. Conclusion: The new values of the ground state and isomeric state masses of 44 V have been used to deduce the IMME b and c coefficients of the lowest 2 + and 6 + triplets in A = 44. The 2 + c coefficient is now verified with the IMME trend for lowest multiplets and is in good agreement with the shell-model predictions using charge-dependent Hamiltonians. The mirror energy differences were determined between 44 V and 44 Sc, in line with isospin-symmetry for this multiplet. Finally, the new value of the proton separation energy determined, to an uncertainty of 10 keV, will be important for the determination of the 0 + , T = 2 state in 44 V and, consequently, for prediction of the mass excess of 44 Cr.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Structural motifs and bonding in two families of boron structures predicted at megabar pressures

The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of metastable phases of boron, and bonding analyses were carried out to elucidate their electronic structure. These polymorphs, dynamically stable at 100 GPa, were grouped into two families. Here, the first was derived from the thermodynamic minimum at these conditions, α-Ga, whereas channels comprised the second. Two additional intergrowth structures were uncovered, and it was shown they could be constructed by stacking layers of α-Ga-like and channel-like allotropes on top of each other. A detailed bonding analysis revealed networks of four-center σ-bonding functions linked by two-center B-B bonds in the α-Ga based structures, and networks that were largely composed of three-center σ-bonding functions in the channel-based structures. Seven of these high-pressure phases were found to be metastable at atmospheric conditions, and their Vickers hardnesses were estimated to ≈ 36 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Understanding variation in salamander ionomes: A nutrient balance approach

1. Ecological stoichiometry uses information on a few key biological elements (C, N and P) to explain complex ecological patterns. Although factors driving variation in these elements are well established, expanding stoichiometric principles to explore dynamics of the many other essential elements comprising biological tissues (i.e. the ionome) is needed to determine their metabolic relationships and better understand biological control of elemental flows through ecosystems. 2. Here in this paper, we report observations of ionomic variation in two species of salamander (Ambystoma opacum and A. talpoideum) across ontogenic stages using specimens from biological collections of two wetlands sampled over a 30-year period. This unique data set allowed us to explore the extent of ionomic variation between species, among ontogenic stages, between sites and through time. 3. We found species- and, to a lesser extent, site-specific differences in C, N and P along with 13 other elements forming salamander ionomes but saw no evidence of temporal changes. Salamander ionomic composition was most strongly related to ontogeny with relatively higher concentrations of many elements in adult males (i.e. Ca, P, S, Mg, Zn and Cu) compared to metamorphic juveniles, which had greater amounts of C, Fe and Mn. 4. In addition to patterns of individual elements, covariance among elements was used to construct multi-elemental nutrient balances, which revealed differences in salamander elemental composition between species and sites and changes in elemental proportions across ontogenic development. These multi-elemental balances distinguished among species-site-ontogenic stage groups better than using only C, N and P. 5. Overall, this study highlights the responsiveness of consumer ionomes to life-history and environmental variation while reflecting underlying relationships among elements tied to biological function. As such, ionomic studies can provide important insights into factors shaping consumer elemental composition and for predicting how these changes might affect higher-order ecological processes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

Solar Field Optical Characterization at Stillwater Geothermal/Solar Hybrid Plant

Concentrating solar power (CSP) can provide additional thermal energy to boost geothermal plant power generation. For a newly constructed solar field at a geothermal power plant site, it is critical to properly characterize its performance so that the prediction of thermal power generation can be derived to develop an optimum operating strategy for a hybrid system. In the past, laboratory characterization of a solar collector has often extended into the solar field performance model and has been used to predict the actual solar field performance, disregarding realistic impacting factors. In this work, an extensive measurement on mirror slope error and receiver position error has been performed in the field by using the optical characterization tool called Distant Observer (DO). Combining a solar reflectance sampling procedure, a newly developed solar characterization program called FirstOPTIC and public software for annual performance modeling called System Advisor Model (SAM), a comprehensive solar field optical characterization has been conducted, thus allowing for an informed prediction of solar field annual performance. The paper illustrates this detailed solar field optical characterization procedure and demonstrates how the results help to quantify an appropriate tracking-correction strategy to improve solar field performance. In particular, it is found that an appropriate tracking-offset algorithm can improve the solar field performance by about 15%. The work here provides a valuable reference for the growing CSP industry.

14 SOLAR ENERGY↗

DOE OSTI2015

Accelerating dark energy models of the universe in anisotropic Bianchi type space-times and recent observations

Motivated by the increasing evidence for the need of a geometry that resembles Bianchi morphology to explain the observed anisotropy in the WMAP data, we have discussed some features of the Bianchi type universes in the presence of a fluid that wields an anisotropic equation of state (EoS) parameter in general relativity. Such models are of great interest in cosmology in favor of constructing more realistic models than FLRW models with maximally symmetric spatial geometry. Additionally, the interest in such models was promoted in recent years due to the debate that going on the analysis and the interpretation of the WMAP [21, 111, 112] data, whether they need a Bianchi type morphology to be explained successfully [7, 103, 118, 117]. The LLC-WMAP data maps show seven axes well aligned with one another and the direction Virgo. For this reason Bianchi models are important in the study of anisotropies. In the present study of Bianchi type-I, II, III, V and VI{sub 0} space-times, we observe that the EoS for dark energy ω is found to be time-dependent and its existing range for derived models is in good agreement with the recent observations of SNe Ia data [50], SNe Ia data with CMBR anisotropy and galaxy clustering statistics [11] and latest combination of cosmological datasets coming from CMB anisotropies, luminosity distances of high redshift type Ia supernovae and galaxy clustering [21, 51]. It has been suggested that the dark energy that explains the observed accelerating expansion of the universe may arise due to the contribution to the vacuum energy of the EoS in a time dependent background. The cosmological constant Λ is found to be a positive decreasing function of time and it approaches to a small positive value at late time (i.e. the present epoch) which is corroborated by results from recent type Ia supernovae observations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

XMOF2D

XMOF2D is a library implementing the X-MOF (eXtended Moments of Fluid) interface reconstruction method on unstructured polygonal meshes with convex cells. Given a computational mesh with multi-material cells, for which volume fractions and centroids of contained materials are provided, piecewise linear material interfaces are constructed inside such cells using the Moment-of-Fluid (MOF) method. Additionally, a hierarchical mesh is created, where every multi-material cell of the computational mesh contains a local mesh with fully established local topology, as well as the parentage information to relate mesh entities from the local and the computational meshes.

Kikinzon, Eugene↗

DOE OSTI2016

Managing Risks Associated with Global Nuclear Energy Expansion: Emerging Challenges and Cooperative Solutions Workshop Summary Report.

Global nuclear energy has reached a critical juncture. The footprint of nuclear energy is growing and will continue to grow in coming decades to meet increasing global energy demands, desires for energy security, and mounting concerns about climate change. This growth includes construction of reactors in countries new to the nuclear energy enterprise, in addition to expansion of existing programs. The lack of operational experience coupled with weak regulatory systems in some countries raises the potential of a nuclear accident. The expansion of nuclear energy is also met with an increasingly complex threat environment, with threats to nuclear security from non-state actors as well as the continued risks of state proliferation. The trend towards increasingly digitized and networked nuclear facilities significantly expands operational uncertainty and adds complexity to implementing safeguards and security. These factors merit fresh consideration of potential safety, safeguards, security, and cyber (3SC) risks, as well as approaches for managing those risks in an integrated, sustainable, and internationally cooperative manner. In an effort to explore the emerging challenges and cooperative solutions to the global expansion of nuclear energy The George Washington University Elliott School of International Affairs and Sandia National Laboratories convened a group of more than thirty experts from government, national laboratories, non-government organizations, and academia on May 5th, 2016 at George Washington University to discuss these issues in a not-for-attribution environment.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2016

A Section 106 Evaluation of Building CP-1, Area 6, Nevada National Security Site, Nye County, Nevada

On December 17, 2015, the National Nuclear Security Administration Nevada Field Office (NNSA/NFO) vacated Building CP-1 (Building 06-CP-1) on the Nevada National Security Site (NNSS) in Nye County, Nevada. Starting in 1951, nearly all nuclear tests during the Cold War were controlled from this building on the facility, known as the Nevada Test Site for most of its years of operation. The test site was renamed the NNSS in 2010. CP-1 was the command and control center where decisions about NNSS activities were sought and made; where authorization for movements about the areas forward (north) of Mercury base camp were coordinated, granted or declined, and monitored; and where problems and emergencies in the forward areas were communicated and relayed to the appropriate agencies for solution. Some of the testing duties for the Control Point included the timing and firing of nuclear tests, air operations, security, communications, weather monitoring, and radiation safety. During tests, communications were maintained through various channels to receive and pass instructions or information to the numerous testing operations, to Washington, D.C., the national laboratories, and overhead aircraft monitoring the tests. At one time, the Security Control Center, a Class A Weather Station, and the Radiation Safety Headquarters were located in CP-1, which also contained a cafeteria, a dining area, and bunk rooms. This survey was prompted by recognition that closure of the building in place creates a situation where CP-1 is vulnerable to decay in its present and unused condition. Activities at CP-1 have been reduced gradually over time since the end of nuclear testing in 1992. The Area of Potential Effects (APE) was determined by NNSA/NFO to be a two-acre area historically considered the space directly associated with CP-1 and available to CP-1 personnel for use. The APE is bounded on the south by an unnamed main paved road into the guarded Control Point area, on the west by the edge of the parking lot for adjacent Building CP-9, on the east by the edge of the bladed cut-and-fill terrace for CP-1, and on the north by a barbed wire security fence (Figure 2). All of this lot is either bladed or covered with asphalt. Contained within the lot are eight Accessary Resources (AR) which are much more closely aligned with CP-1 than with adjacent buildings. AR are defined by the Nevada State Historic Preservation Office (SHPO) (2013) as “…related but subordinate to the principal building. Accessory resources would not exist were it not for the principal resource.” The Visual APE was determined by NNSA/NFO to be the same as the APE used for intensive survey because no exterior modifications to the resource are anticipated. The APE is located in Section 34 T11S R53E MDBM (projected) within the NNSS base called the Control Point in Area 6. It is on the 1986 Yucca Lake USGS 7.5 min. series topographic quadrangle. The Desert Research Institute (DRI) surveyed the APE with the assistance of National Security Technologies, LLC (NSTec), resulting in recordation and evaluation of CP-1 (SHPO Resource Number B14490) and eight accessory resources (AR1-AR8). This recording of CP-1 was done in three sessions. Copies of the building form and report are on file at Nevada Cultural Resources Information System (NVCRIS), DRI, and with the NNSA/NFO, Las Vegas, Nevada. Control Point refers to the support facilities of which Building CP-1, with its 126 rooms, is the most important part (Campbell et al. 1983:165). CP-1 refers to the entire building but it also is the designation for the first phase of construction, i.e. the original building. There were three major subsequent phases of additions to the building. The first two were called CP-1A (the east wing) and CP-1B (the west wing with the new War Room). A final phase filled in the hyphen between CP-1 and CP-1B with a Field Office. For convenience this last phase is called CP-1C in this report. Hence, CP-1 can refer either the entire building or to the first phase of the building exclusive of additions. The context makes clear which of the two meanings is intended in the various sections of this report. There were also two minor expansions consisting of a small battery room and a shelter for an emergency exit.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Sensitive Resources Assessment and Forest Analysis for The SSP-2A Parcel and Proposed Oak Ridge Enhanced Technology and Training Center (ORETTC), Oak Ridge, Tennessee

This report summarizes current knowledge of natural and cultural resources associated with potential land use changes within an 81-acre (32.8-hectare) parcel, termed SSP-2A, on the US Department of Energy’s (DOE’s) Oak Ridge Reservation (ORR) in Oak Ridge, Tennessee (Figure 1). A primary goal for the work presented here was to evaluate potential impacts to sensitive resources within the SSP-2A parcel that might result from land disturbance and construction of the Oak Ridge Enhanced Technology and Training Center (ORETTC). In addition to on-the-ground surveys of the ORETTC footprint and SSP-2A parcel during summer 2020 (Figure 1), this report leverages historical (pre-1995) and contemporary (1995–present) data from additional sources such as the Tennessee Department of Environment and Conservation (TDEC). The individuals who obtained and compiled the data that are presented here are familiar with and routinely assess, manage, and research sensitive resources on the ORR. This report should facilitate more environmentally sound decisions during planning and development of the ORETTC, provide a foundation for further assessment of sensitive and cultural resources associated with the broader SSP-2A parcel (should additional actions take place), and help project managers address regulatory guidance and DOE policy on sustainable development. Those who reference this report must consider that the timing of surveys does not permit complete delineation of resources. Data deficiencies are indicated where possible. Additional surveys may be required to account for seasonal patterns of various threatened and endangered species (e.g., bats), and additional assessment will be required if activities extend beyond the ORETTC site (Figure 2).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

National Renewable Energy Laboratory/Habitat for Humanity Zero Energy Home: A Cold Climate Case Study for Affordable Zero Energy Homes

The design of this 1,280-square-foot, three-bedroom Habitat for Humanity of Metro Denver zero energy home carefully combines envelope efficiency, efficient equipment, appliances and lighting, and passive and active solar features to reach the zero energy goal. The home was designed with an early version (July 22, 2004) of the BEOpt building optimization software; DOE2 and TRNSYS were used to perform additional analysis. This engineering approach was tempered by regular discussions with Habitat construction staff and volunteers. These discussions weighed the applicability of the optimized solutions to the special needs and economics of a Habitat house, moving the design toward simple, easily maintained mechanical systems and volunteer-friendly construction techniques. A data acquisition system was installed in the completed home to monitor its performance. The home's energy performance was monitored for 10 years. A comprehensive report on the home was done after the first 2 years of monitoring and a follow-up ACEEE paper on the project including 10 years of performance data was presented in 2016.

Affordable Housing↗

DOE OSTI2020

Cloud Atlas: High-precision HST/WFC3/IR Time-resolved Observations of Directly Imaged Exoplanet HD 106906b

HD 106906b is an ∼11M{sub Jup}, ∼15 Myr old directly imaged exoplanet orbiting at an extremely large distance from its host star. The wide separation (7.″11) between HD 106906b and its host star greatly reduces the difficulty in direct-imaging observations, making it one of the most favorable directly imaged exoplanets for detailed characterization. In this paper, we present HST/WFC3/IR time-resolved observations of HD 106906b in the F127M, F139M, and F153M bands. We have achieved ∼1% precision in the lightcurves in all three bands. The F127M lightcurve demonstrates marginally detectable (2.7σ significance) variability with a best-fitting period of 4 hr, while the lightcurves in the other two bands are consistent with flat lines. We construct primary-subtracted deep images and use these images to exclude additional companions to HD 106906 that are more massive than 4 M{sub Jup} and locate at projected distances of more than ∼500 au. We measure the astrometry of HD 106906b in two HST/WFC3 epochs and achieve precisions better than 2.5 mas. The position angle and separation measurements do not deviate from those in the 2004 HST/ACS/HRC images for more than 1σ uncertainty. We provide the HST/WFC3 astrometric results for 25 background stars that can be used as reference sources in future precision astrometry studies. Our observations also provide the first 1.4 μm water band photometric measurement for HD 106906b. HD 106906b’s spectral energy distribution and the best-fitting BT-Settl model have an inconsistency in the 1.4 μm water absorption band, which highlights the challenges in modeling atmospheres of young planetary-mass objects.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1980

Development and validation of a hybrid-computer simulator for a transonic cryogenic wind tunnel

A study was undertaken to model the cryogenic wind tunnel process, to validate the model by the use of experimental data from the Langley 0.3 Meter Transonic Cryogenic Tunnel, and to construct an interactive simulator of the cryogenic tunnel using the validated model. Additionally, this model was used for designing closed loop feedback control laws for regulation of temperature and pressure in the 0.3 meter cryogenic tunnel. The global mathematical model of the cryogenic tunnel that were developed consists of coupled, nonlinear differential governing equations based on an energy state concept of the physical cryogenic phenomena. Process equations and comparisons between actual tunnel responses and computer simulation predictions were examined. Also included are the control laws and simulator responses obtained using the feedback schemes for closed loop control of temperature and pressure were also included.

Thibodeaux, J. J.↗

NASA NTRS1982

Silicon materials task of the Low Cost Solar Array Project: Effect of impurities and processing on silicon solar cells

The effects of impurities and processing on the characteristics of silicon and terrestrial silicon solar cells were defined in order to develop cost benefit relationships for the use of cheaper, less pure solar grades of silicon. The amount of concentrations of commonly encountered impurities that can be tolerated in typical p or n base solar cells was established, then a preliminary analytical model from which the cell performance could be projected depending on the kinds and amounts of contaminants in the silicon base material was developed. The impurity data base was expanded to include construction materials, and the impurity performace model was refined to account for additional effects such as base resistivity, grain boundary interactions, thermal processing, synergic behavior, and nonuniform impurity distributions. A preliminary assessment of long term (aging) behavior of impurities was also undertaken.

Hopkins, R. H.↗

NASA NTRS1984

Comparison of free-piston Stirling engine model predictions with RE1000 engine test data

Predictions of a free-piston Stirling engine model are compared with RE1000 engine test data taken at NASA-Lewis Research Center. The model validation and the engine testing are being done under a joint interagency agreement between the Department of Energy's Oak Ridge National Laboratory and NASA-Lewis. A kinematic code developed at Lewis was upgraded to permit simulation of free-piston engine performance; it was further upgraded and modified at Lewis and is currently being validated. The model predicts engine performance by numerical integration of equations for each control volume in the working space. Piston motions are determined by numerical integration of the force balance on each piston or can be specified as Fourier series. In addition, the model Fourier analyzes the various piston forces to permit the construction of phasor force diagrams. The paper compares predicted and experimental values of power and efficiency and shows phasor force diagrams for the RE1000 engine displacer and piston. Further development plans for the model are also discussed.

Tew, R. C., Jr.↗

NASA NTRS1984

Comparison of free-piston Stirling engine model predictions with RE1000 engine test data

Tew, R. C.↗

NASA NTRS1987

CMOS Clock Synchronizer

Circuit synchronizes clock and gate signals within one-quarter of clock cycle. Clock synchronizer with one-quarter-cycle skew constructed from three flip-flops, three NAND gates, and inverter. In addition gate signal to which clock synchronized, circuit requires square-wave input at twice desired clock frequency.

Kepp, R. B.↗