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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy–cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods. This review focuses on recent additions to TURBOMOLE’s functionality, including excited-state methods, RPA and Green’s function methods, relativistic approaches, high-order molecular properties, solvation effects, and periodic systems. A variety of illustrative applications along with accuracy and timing data are discussed. Moreover, available interfaces to users as well as other software are summarized. TURBOMOLE’s current licensing, distribution, and support model are discussed, and an overview of TURBOMOLE’s development workflow is provided. Challenges such as communication and outreach, software infrastructure, and funding are highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

An ab initio study of the C3(+) cation using multireference methods

The energy difference between the linear 2 sigma(sup +, sub u) and cyclic 2B(sub 2) structures of C3(+) has been investigated using large (5s3p2d1f) basis sets and multireference electron correlation treatments, including complete active space self consistent fields (CASSCF), multireference configuration interaction (MRCI), and averaged coupled-pair functional (ACPF) methods, as well as the single-reference quadratic configuration interaction (QCISD(T)) method. Our best estimate, including a correction for basis set incompleteness, is that the linear form lies above the cyclic from by 5.2(+1.5 to -1.0) kcal/mol. The 2 sigma(sup +, sub u) state is probably not a transition state, but a local minimum. Reliable computation of the cyclic/linear energy difference in C3(+) is extremely demanding of the electron correlation treatment used: of the single-reference methods previously considered, CCSD(T) and QCISD(T) perform best. The MRCI + Q(0.01)/(4s2p1d) energy separation of 1.68 kcal/mol should provide a comparison standard for other electron correlation methods applied to this system.

Taylor, Peter R.↗
NASA NTRS1992

Efficient transfer of images over networks

Effective remote observing requires sending large images over long distances. The usual approach to the transfer problem is to require high bandwidth transmission links, which are expensive to install and operate. An alternative approach is to use existing low-bandwidth connections, such as phone lines or the Internet, in a highly efficient manner by compressing the images. The combined use of existing low-cost infrastructure and standard networking software means that remote observing can be made practical even for small observatories with limited network resources. The authors have implemented such a scheme based on the H-transform compression method developed for astronomical images, which are often resistant to compression because they are noisy. The H-transform can be used for either lossy or lossless compression, and compression factors of at least 10 can be achieved with no noticeable losses in the astrometric or photometric properties of the compressed images. The H-transform allows us to organize the information in an image so that the 'useful' information can be sent first, followed by the noise, which makes up the bulk of the transmission. The receiver can invert a partially received set of H-coefficients, creating an image that improves with time. The H-transform is particularly well-suited to this style of incremental reconstruction, because the spatially localized nature of the basis functions of the H-transorm prevents the appearance of artifacts such as ringing around point sources and edges. The authors' implementation uses the WIYN Telescope Control System's TCP-based communications protocol. An 800x800 16-bit astronomical image was sent over a 2400 baud connection, which would normally take about 71 minutes; after only 60 seconds, the partially received H-transform produced an image that did not differ appreciably from the original. This poster presents a quantification of the efficiencies, as well as examples of images reconstructed from partial data.

Percival, J. W.↗
DOE OSTI2020

The Stellar Velocity Distribution Function in the Milky Way Galaxy

The stellar velocity distribution function in the solar vicinity is reexamined using data from the Sloan Digital Sky Survey Apache Point Observatory Galactic Evolution Experiment (APOGEE) survey’s DR16 and Gaia DR2. By exploiting APOGEE’s ability to chemically discriminate with great reliability the thin-disk, thick-disk, and (accreted) halo populations, we can, for the first time, derive the three-dimensional velocity distribution functions (DFs) for these chemically separated populations. We employ this smaller but more data-rich APOGEE+Gaia sample to build a data-driven model of the local stellar population velocity DFs and use these as basis vectors for assessing the relative density proportions of these populations over the 5 < R < 12 kpc and −1.5 < z < 2.5 kpc range as derived from the larger, more complete (i.e., all-sky, magnitude-limited) Gaia database. We find that 81.9% ± 3.1% of the objects in the selected Gaia data set are thin-disk stars, 16.6% ± 3.2% are thick-disk stars, and 1.5% ± 0.1% belong to the Milky Way stellar halo. We also find the local thick-to-thin-disk density normalization to be ρ {sub T}(R {sub ⊙})/ρ {sub t}(R {sub ⊙}) = 2.1% ± 0.2%, a result consistent with, but determined in a completely different way from, typical star-count/density analyses. Using the same methodology, the local halo-to-disk-density normalization is found to be ρ {sub H}(R {sub ⊙})/(ρ {sub T}(R {sub ⊙}) + ρ {sub t}(R {sub ⊙})) = 1.2% ± 0.6%, a value that may be inflated due to the chemical overlap of halo and metal-weak thick-disk stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Siegert-pseudostate formulation with B-splines

Siegert states (SSs) serve as a useful basis for studying quantum scattering from finite-range potentials. Since they form a discrete instead of continuous set of eigen-solutions, SSs are convenient for performing electronic structure calculations in atoms, molecules, and plasmas. Numerical instabilities may arise, however, in the computation of SSs if the potential vanishes for some extended region, a situation commonly occurring in plasma calculations. Here, in this paper, we identify the cause of these instabilities as the use of non-localized radial basis functions. We thus advocate the use of localized radial basis functions, in particular B-splines, for more robust computations of SSs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Quantum-inspired tempering for ground state approximation using artificial neural networks

A large body of work has demonstrated that parameterized artificial neural networks (ANNs) can efficiently describe ground states of numerous interesting quantum many-body Hamiltonians. However, the standard variational algorithms used to update or train the ANN parameters can get trapped in local minima, especially for frustrated systems and even if the representation is sufficiently expressive. We propose a parallel tempering method that facilitates escape from such local minima. This methods involves training multiple ANNs independently, with each simulation governed by a Hamiltonian with a different "driver" strength, in analogy to quantum parallel tempering, and it incorporates an update step into the training that allows for the exchange of neighboring ANN configurations. We study instances from two classes of Hamiltonians to demonstrate the utility of our approach using Restricted Boltzmann Machines as our parameterized ANN. The first instance is based on a permutation-invariant Hamiltonian whose landscape stymies the standard training algorithm by drawing it increasingly to a false local minimum. The second instance is four hydrogen atoms arranged in a rectangle, which is an instance of the second quantized electronic structure Hamiltonian discretized using Gaussian basis functions. We study this problem in a minimal basis set, which exhibits false minima that can trap the standard variational algorithm despite the problem’s small size. We show that augmenting the training with quantum parallel tempering becomes useful to finding good approximations to the ground states of these problem instances.

Albash, Tameem↗
NASA NTRS1991

A proposal to extend our understanding of the global economy

Satellites acquire information on a global and repetitive basis. They are thus ideal tools for use when global scale and analysis over time is required. Data from satellites comes in digital form which means that it is ideally suited for incorporation in digital data bases and that it can be evaluated using automated techniques. The development of a global multi-source data set which integrates digital information is proposed regarding some 15,000 major industrial sites worldwide with remotely sensed images of the sites. The resulting data set would provide the basis for a wide variety of studies of the global economy. The preliminary results give promise of a new class of global policy model which is far more detailed and helpful to local policy makers than its predecessors. The central thesis of this proposal is that major industrial sites can be identified and their utilization can be tracked with the aid of satellite images.

Hough, Robbin R.↗
DOE OSTI2020

Subspace Methods in Multi-Parameter Seismic Full Waveform Inversion

In full waveform inversion (FWI) high-resolution subsurface model parameters are sought. FWI is normally treated as a nonlinear least-squares inverse problem, in which the minimum of the corresponding misfit function is found by updating the model parameters. When multiple elastic or acoustic properties are solved for, simple gradient methods tend to confuse parameter classes. This is referred to as parameter cross-talk; it leads to incorrect model solutions, poor convergence and strong dependence on the scaling of the different parameter types. Determining step lengths in a subspace domain, rather than directly in terms of gradients of different parameters, is a potentially valuable approach to address this problem. The particular subspace used can be defined over a span of different sets of data or different parameter classes, provided it involves a small number of vectors compared to those contained in the whole model space. Additionally, in a subspace method, the basis vectors are defined first, and a local minimum is found in the space spanned by these. We examine the application of the subspace method within acoustic FWI in determining simultaneously updates for velocity and density. We first discuss the choice of basis vectors to construct the spanned space, from linear updates by distinguishing only the contributions of different parameter classes towards nonlinear updates by adding the contributions of higher-order perturbations of each parameter class. The numerical character of FWI solutions generated via subspace methods involving different basis vectors is then analyzed and compared with traditional FWI methods. The subspace methods can provide better reconstructions of the model, especially for the velocity, as well as improved convergence rates, while the computational costs are still comparable with the traditional FWI methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model

In this work, a parallel algorithm is described for the coupled-cluster singles and doubles method augmented with a perturbative correction for triple excitations [CCSD(T)] using the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs). The algorithm bypasses the storage of four-center ERIs by adopting an integral-direct strategy. The CCSD amplitude equations are given in a compact quasi-linear form by factorizing them in terms of amplitude-dressed three-center intermediates. A hybrid MPI/OpenMP parallelization scheme is employed, which uses the OpenMP-based shared memory model for intranode parallelization and the MPI-based distributed memory model for internode parallelization. Parallel efficiency has been optimized for all terms in the CCSD amplitude equations. Two different algorithms have been implemented for the rate-limiting terms in the CCSD amplitude equations that entail and -scaling computational costs, where N O and N V denote the number of correlated occupied and virtual orbitals, respectively. One of the algorithms assembles the four-center ERIs requiring N V 4 and N O 2 N V 2 -scaling memory costs in a distributed manner on a number of MPI ranks, while the other algorithm completely bypasses the assembling of quartic memory-scaling ERIs and thus largely reduces the memory demand. It is demonstrated that the former memory-expensive algorithm is faster on a few hundred cores, while the latter memory-economic algorithm shows a better strong scaling in the limit of a few thousand cores. The program is shown to exhibit a near-linear scaling, in particular for the compute-intensive triples correction step, on up to 8000 cores. The performance of the program is demonstrated via calculations involving molecules with 24–51 atoms and up to 1624 atomic basis functions. As the first application, the complete basis set (CBS) limit for the interaction energy of the π-stacked uracil dimer from the S66 data set has been investigated. This work reports the first calculation of the interaction energy at the CCSD(T)/aug-cc-pVQZ level without local orbital approximation. The CBS limit for the CCSD correlation contribution to the interaction energy was found to be -8.01 kcal/mol, which agrees very well with the value -7.99 kcal/mol reported by Schmitz, Hättig, and Tew [ Phys. Chem. Chem. Phys. 2014 , 16 , 22167-22178]. The CBS limit for the total interaction energy was estimated to be -9.64 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Diagonal state designs with reconfigurable real-time circuits

Unitary designs are widely used in quantum computation, but in many practical settings it suffices to construct a diagonal state design generated with unitary gates diagonal in the computational basis. In this work, we introduce a simple and efficient diagonal state 3-design based on real-time evolutions under 2-local Hamiltonians. Our construction is inspired by the classical Girard-Hutchinson trace estimator in that it involves the stochastic preparation of many random-phase states. Though the exact Girard-Hutchinson states are not tractably implementable on a quantum computer, we can construct states that match the statistical moments of the Girard-Hutchinson states with real-time evolution. Importantly, our random states are all generated using the same Hamiltonians for real-time evolution, with the randomness arising solely from stochastic variations in the durations of the evolutions. In this sense, the circuit is fully reconfigurable and thus suited for near-term realizations on both digital and analog platforms. Moreover, we show how to extend our construction to achieve diagonal state designs of arbitrarily high order.

Shen, Yizhi [LBL, Berkeley] (ORCID:000000024160548↗
NASA NTRS2016

Performance of D-Parameters in Isolating Meteor Showers from the Sporadic Background

It is often necessary to draw a division between meteor showers and the sporadic meteor complex in order to study these components of the meteoroid environment. Meteor showers persist for less than a season and are composed of members with a greater-than-average degree of orbital similarity. The level of orbital similarity is often quantified using so-called D-parameters; a D-parameter cutoff may be employed to define or extract a shower. Depending on the study, this cutoff value may be chosen based on the size of the data-set, the percentage of sporadic meteors within the data-set, or the inclination of the shower in question. We argue that the cutoff value should also reject the strength of the shower compared to the local sporadic background. We therefore present a method for determining, on a per-shower basis, the D-parameter cutoff that limits the false-positive rate to an acceptable percentage. If the false-positive rate exceeds this percentage regardless of cutoff value, we deem the shower to be undetectable in our data. We apply this method to optical meteor observations from the NASA All-Sky and Southern Ontario Meteor Networks and present the detectable meteor showers and their characteristics.

Moorhead, Althea↗
NASA NTRS1984

A new technique to infer convective rainfall from satellite infrared cloud observations

GLAS-2, a modified version of the GLAS-1 technique developed by Negri et al. (1984) for estimating convective precipitation from GEO-satellite IR data, is introduced and demonstrated on the data set for the Florida Area Cumulus Experiment in 1980. In GLAS-2, rain cells are located by identification of all local blackbody-temperature minima below 253 K in an array of GOES digital data, and rain parameters are assigned on the basis of the one-dimensional cloud model of Adler and Mack (1984). The demonstration results are presented in graphs and tables and compared with those of GLAS-1 and a number of other methods as well as radar and rain-gage measurements. The false-alarm rate for GLAS-2 is found to be 0.54, somewhat better than that of other satellihte methods; further improvements are suggested.

Negri, A. J.↗
NASA NTRS1973

On the identifiability of linear dynamical systems

Consider the situation in which the unknown parameters of a stationary linear system may be parametrized by a set of unknown parameters. The question thus arises of when such a set of parameters can be uniquely identified on the basis of observed data. This problem is considered here both in the case of input and output observations and in the case of output observations in the presence of a white noise input. Conditions for local identifiability are derived for both situations and a sufficient condition for global identifiability is given for the former situation, i.e., when simultaneous input and output observations are available.

Glover, K.↗
NASA NTRS2013

Nonlinear Modeling by Assembling Piecewise Linear Models

To preserve nonlinearity of a full order system over a parameters range of interest, we propose a simple modeling approach by assembling a set of piecewise local solutions, including the first-order Taylor series terms expanded about some sampling states. The work by Rewienski and White inspired our use of piecewise linear local solutions. The assembly of these local approximations is accomplished by assigning nonlinear weights, through radial basis functions in this study. The efficacy of the proposed procedure is validated for a two-dimensional airfoil moving at different Mach numbers and pitching motions, under which the flow exhibits prominent nonlinear behaviors. All results confirm that our nonlinear model is accurate and stable for predicting not only aerodynamic forces but also detailed flowfields. Moreover, the model is robustness-accurate for inputs considerably different from the base trajectory in form and magnitude. This modeling preserves nonlinearity of the problems considered in a rather simple and accurate manner.

Yao, Weigang↗
NASA NTRS1986

Terrain types and local-scale stratigraphy of grooved terrain on ganymede

Grooved terrain is subdivided on the basis of pervasive morphology into: (1) groove lanes - elongate parallel groove bands, (2) grooved polygons - polygonal domains of parallel grooves, (3) reticulate terrain - polygonal domains of orthogonal grooves, and (4) complex grooved terrain - polygons with several complexly cross-cutting groove sets. Detailed geologic mapping of select areas, employing previously established conventions for determining relative age relations, reveals a general three-stage sequence of grooved terrain emplacement: first, dissection of the lithosphere by throughgoing grooves, and pervasive deformation of intervening blocks; second, extensive flooding and continued deformation of the intervening blocks; third, repeated superposition of groove lanes concentrated at sites of initial throughgoing grooves. This sequence is corroborated by crater-density measurements. Dominant orientations of groove sets are parallel to relict zones of weakness that probably were reactivated during grooved terrain formation. Groove lane morphology and development consistent with that predicted for passive rifts suggests a major role of global expansion in grooved terrain formation.

Murchie, Scott L.↗
DOE OSTI2021

Data Analysis of Energy Code Compliance in Commercial Buildings

What percent of newly constructed commercial buildings comply with the energy code? How much energy and cost could be saved if the compliance increased? Which code requirements have both low compliance rates and high savings potential? These are the questions U.S. Department of Energy (DOE) is trying to answer through its Commercial Energy Code Field Study. Previous commercial studies have been very limited and did not result in a widely accepted and tested methodology. DOE’s goal is to create a standardized methodology that can produce actionable results at a reasonable study cost, that can be used by state and local governments and utilities and provides valuable information to policy makers. The field study team implemented the pilot methodology, compiling a data set of 230 office and retail buildings in two climate zones. The approach is based on identifying lost savings on a total energy cost basis rather than simply counting the quantity of measures that do not meet code. This report is focused on the analysis of the collected data. The primary goal was to analyze the data collected during the field study and determine the actual energy cost impact of each measure in a non-compliance situation. The energy impact results allowed for ranking the measures to identify which have the highest potential for lost savings. These results combined with the time required to verify each measure will allow future compliance verification to focus on measures that had a large impact on energy use over the life of the building and those that have the greatest savings recovery potential per verification hour.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗