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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
NASA NTRS1979

On the clustering of multidimensional pictorial data

Obvious approaches to reducing the cost (in computer resources) of applying current clustering techniques to the problem of remote sensing are discussed. The use of spatial information in finding fields and in classifying mixture pixels is examined, and the AMOEBA clustering program is described. Internally, a pattern recognition program, from without, AMOEBA appears to be an unsupervised clustering program. It is fast and automatic. No choices (such as arbitrary thresholds to set split/combine sequences) need be made. The problem of finding the number of clusters is solved automatically. At the conclusion of the program, all points in the scene are classified; however, a provision is included for a reject classification of some points which, within the theoretical framework, cannot rationally be assigned to any cluster.

Bryant, J. D.↗
DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Mr. Scan: extreme scale density-based clustering using a tree-based network of GPGPU nodes, In: SC '13 Proceedings of the International Conference on High Performance Computing, Networking, Storage and Analysis

Density-based clustering algorithms are a widely-used class of data mining techniques that can find irregularly shaped clusters and cluster data without prior knowledge of the number of clusters it contains. DBSCAN is the most well-known density-based clustering algorithm. We introduce our version of DBSCAN, called Mr. Scan, which uses a hybrid parallel implementation that combines the MRNet tree-based distribution network with GPGPU-equipped nodes. Mr. Scan avoids the problems of existing implementations by effectively partitioning the point space and by optimizing DBSCAN's computation over dense data regions. We tested Mr. Scan on both a geolocated Twitter dataset and image data obtained from the Sloan Digital Sky Survey. At its largest scale, Mr. Scan clustered 6.5 billion points from the Twitter dataset on 8,192 GPU nodes on Cray Titan in 17.3 minutes. All other parallel DBSCAN implementations have only demonstrated the ability to cluster up to 100 million points.

Computer Science↗
DOE OSTI2023

Relativistic Effects From Coupled-Cluster Theory

We discuss the theory and computational challenges of the relativistic coupled-cluster methods. Example calculations of heavy-atom-containing molecules are then presented to demonstrate the importance of scalar-relativistic, spin-orbit coupling, and electron-correlation effects on molecular properties as well as the applicability and usefulness of relativistic coupled-cluster methods in calculations aiming at high-accuracy results. Here, a unique applicability of the spinor-based relativistic coupled-cluster methods is also highlighted using the calculations of open shell actinide-containing small molecules. As a result, a summary is given together with an outlook into future developments.

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

Continuous Variable Cluster State Generation over the Optical Spatial Mode Comb

One way quantum computing uses single qubit projective measurements performed on a cluster state (a highly entangled state of multiple qubits) in order to enact quantum gates. The model is promising due to its potential scalability; the cluster state may be produced at the beginning of the computation and operated on over time. Continuous variables (CV) offer another potential benefit in the form of deterministic entanglement generation. This determinism can lead to robust cluster states and scalable quantum computation. Recent demonstrations of CV cluster states have made great strides on the path to scalability utilizing either time or frequency multiplexing in optical parametric oscillators (OPO) both above and below threshold. The techniques relied on a combination of entangling operators and beam splitter transformations. Here we show that an analogous transformation exists for amplifiers with Gaussian inputs states operating on multiple spatial modes. By judicious selection of local oscillators (LOs), the spatial mode distribution is analogous to the optical frequency comb consisting of axial modes in an OPO cavity. We outline an experimental system that generates cluster states across the spatial frequency comb which can also scale the amount of quantum noise reduction to potentially larger than in other systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Computational ranking identifies Plexin-B2 in circulating tumor cell clustering with monocytes in breast cancer metastasis

Abstract Multicellular circulating tumor cell (CTC) clusters can be up to 50 times more efficient than single CTCs in mediating viable metastasis. Here, combining computational ranking and functional determination, we identify the transmembrane protein Plexin-B2 (PLXNB2) as one of the top molecular targets associated with unfavorable distant metastasis-free survival, showing enriched expression in CTC clusters versus single CTCs from patients with advanced breast cancer (mostly female). Loss of PLXNB2 (Plxnb2) reduces the formation of homotypic tumor cell clusters and heterotypic tumor-myeloid cell clusters, reducing spontaneous metastases in female mice bearing human (mouse) breast cancer. Interactions of PLXNB2 with its ligands SEMA4C on tumor cells and SEMA4A on myeloid cells (monocytes) promote homotypic and heterotypic CTC cluster formation, respectively, thereby driving lung metastasis. Global proteomic analysis reveals downstream effectors of the PLXNB2 pathway associated with tumor cell clustering. Thus, PLXNB2 is a therapeutic target for preventing new metastasis in breast cancer.

Science & Technology - Other Topics↗
DOE OSTI2015

Benchmark calculations on the nuclear quadrupole-coupling parameters for open-shell molecules using non-relativistic and scalar-relativistic coupled-cluster methods

Quantum-chemical computations of nuclear quadrupole-coupling parameters for 24 open-shell states of small molecules based on non-relativistic and spin-free exact two-component (SFX2C) relativistic equation-of-motion coupled-cluster (EOM-CC) as well as spin-orbital-based restricted open-shell Hartree-Fock coupled-cluster (ROHF-CC) methods are reported. Relativistic effects, the performance of the EOM-CC and ROHF-CC methods for treating electron correlation, as well as basis-set convergence have been carefully analyzed. Consideration of relativistic effects is necessary for accurate calculations on systems containing third-row (K-Kr) and heavier elements, as expected, and the SFX2C approach is shown to be a useful cost-effective option here. Further, it is demonstrated that the EOM-CC methods constitute flexible and accurate alternatives to the ROHF-CC methods in the calculations of nuclear quadrupole-coupling parameters for open-shell states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Abstract The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM‐CC calculations with non‐perturbative treatments of spin‐orbit coupling (SO‐CC and EOM‐CC) by partially recovering spin symmetry in the formulations. Example calculations of electronic ground state as well as valence‐excited and core‐excited states for molecules containing heavy elements are presented to demonstrate the applicability and usefulness of the SO‐CC and EOM‐CC methods. Future directions for the development of the SO‐CC and EOM‐CC methods are also discussed. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Computer simulation structure and vibrations of small metal cluster on the Cu (111) surface

Vibrational properties of the small tetrahedral cluster of Co on the Cu (111) surface are studied by using tight-binding second moment approximation interatomic interaction potentials. It was shown that interaction of the clusters with substrate leads to arising of frustrated translation and frustrated rotation in-plane polarized vibrational modes localized on the cluster atoms. The Co{sub 4} cluster on the surface the high frequency modes remain strongly localized and mixed with the nearest neighbor atoms vibrations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

An experimental and computational view of the photoionization of diol–water clusters

In the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions. The diol–water clusters were generated in a continuous supersonic molecular beam, photoionized by synchrotron-based vacuum ultraviolet light from the Advanced Light Source, and subsequently detected by reflectron time-of-flight mass spectrometry. The appearance energies for the detected clusters were determined from the mass spectra, collected at increasing photon energy. Clusters of both diol fragments and unfragmented diols with water were detected. The lowest energy geometry optimized conformers for the observed EG–water clusters and EG fragment–water clusters have been visualized using density functional theory (DFT), providing insight into hydrogen bonding networks and how these affect fragmentation and appearance energy. As the number of water molecules clustered around EG fragments (m/z 31 and 32) increased, the appearance energy for the cluster decreased, indicating a stabilization by water. This trend was supported by DFT calculations. Fragment clusters from 1,2-propylene glycol exhibited a similar trend, but with a smaller energy decrease, and no trend was observed from 1,3-propylene glycol. In conclusion, we discuss and suggest that the reactivity and photoionization of diols in the presence of water depend on the size of the diol, the location of the hydroxyl group, and the number of waters clustered around the diol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Computer program documentation: ISOCLS iterative self-organizing clustering program, program C094

The author has identified the following significant results. This program implements an algorithm which, ideally, sorts a given set of multivariate data points into similar groups or clusters. The program is intended for use in the evaluation of multispectral scanner data; however, the algorithm could be used for other data types as well. The user may specify a set of initial estimated cluster means to begin the procedure, or he may begin with the assumption that all the data belongs to one cluster. The procedure is initiatized by assigning each data point to the nearest (in absolute distance) cluster mean. If no initial cluster means were input, all of the data is assigned to cluster 1. The means and standard deviations are calculated for each cluster.

Minter, R. T.↗
NASA NTRS2009

Understanding the Scalability of Bayesian Network Inference using Clique Tree Growth Curves

Bayesian networks (BNs) are used to represent and efficiently compute with multi-variate probability distributions in a wide range of disciplines. One of the main approaches to perform computation in BNs is clique tree clustering and propagation. In this approach, BN computation consists of propagation in a clique tree compiled from a Bayesian network. There is a lack of understanding of how clique tree computation time, and BN computation time in more general, depends on variations in BN size and structure. On the one hand, complexity results tell us that many interesting BN queries are NP-hard or worse to answer, and it is not hard to find application BNs where the clique tree approach in practice cannot be used. On the other hand, it is well-known that tree-structured BNs can be used to answer probabilistic queries in polynomial time. In this article, we develop an approach to characterizing clique tree growth as a function of parameters that can be computed in polynomial time from BNs, specifically: (i) the ratio of the number of a BN's non-root nodes to the number of root nodes, or (ii) the expected number of moral edges in their moral graphs. Our approach is based on combining analytical and experimental results. Analytically, we partition the set of cliques in a clique tree into different sets, and introduce a growth curve for each set. For the special case of bipartite BNs, we consequently have two growth curves, a mixed clique growth curve and a root clique growth curve. In experiments, we systematically increase the degree of the root nodes in bipartite Bayesian networks, and find that root clique growth is well-approximated by Gompertz growth curves. It is believed that this research improves the understanding of the scaling behavior of clique tree clustering, provides a foundation for benchmarking and developing improved BN inference and machine learning algorithms, and presents an aid for analytical trade-off studies of clique tree clustering using growth curves.

Mengshoel, Ole Jakob↗
DOE OSTI2020

Spatially Resolved Mapping of Three-Dimensional Molecular Orientations with ~2 nm Spatial Resolution through Tip-Enhanced Raman Scattering

We record local optical field images of silver nanocubes (75 nm) using tip-enhanced Raman (TER) spectral imaging. The images that we observe are consistent with several recent reports from our group, but here, we demonstrate sub-2 nm spatial resolution in local optical field nanoimaging under ambient laboratory conditions. This is achieved by scanning the substrate (nanocube on Si) relative to a 4-thiobenzonitrile (TBN)-functionalized Ag-coated TER probe. The spatial resolution that we obtain necessitates that only a few molecules govern the recorded optical response; molecular orientation becomes an important consideration in such measurements. We model the orientation through geometry optimization of a TBN molecule chemisorbed onto an Ag79 cluster (sphere with a ~1 nm diameter). Using the computed orientation of the cluster-bound molecule, we then model the optical response using formalism that accounts for the orientation of the molecule relative to vector components of the local optical fields. We find optimal agreement between experiment and theory. In effect, this work reveals the parallels between single-molecule Raman scattering and high-spatial-resolution TER spectroscopy, even when the images themselves cannot be used to visualize a single molecule in real space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Sodium Superionic Conductors Based on Clusters

Owing to the high abundance and low cost of sodium (Na), Na-based rechargeable batteries hold great potential for large-scale applications in the future energy industry. However, as key component of the battery electrolyte, only a few Na-based superionic conductors can reach the ionic conductivity comparable to that of liquid or gel electrolytes. Here, we provide a guideline for the development of cluster-based Na-rich antiperovskite superionic conductors using computational studies. With a selected cluster ion BCl 4 – , we are able to achieve high-room-temperature Na-ionic conductivity over 10 –3 S/cm and low activation energies below 0.2 eV in the antiperovskite crystals Na 3 S(BCl 4 ) and Na 3 S(BCl 4 ) 0.5 I 0.5 . In addition, these materials have large bandgaps and favorable mechanical properties. Here, a comprehensive study of the stability and formation energy of these materials further illustrates possible routes for their synthesis. New insights into the conduction mechanism of these cluster-based superionic conductors are provided, including the cooperative motion of Na ions and the significant reduction of the migration barrier due to the changing orientation of the cluster ion.

25 ENERGY STORAGE↗
DOE OSTI2023

Proper orthogonal descriptors for efficient and accurate interatomic potentials

Here, we present the proper orthogonal descriptors for efficient and accuracy representation of the potential energy surface. The potential energy surface is represented as a many-body expansion of parametrized potentials in which the potentials are functions of atom positions and parameters. The proper orthogonal decomposition is employed to decompose the parametrized potentials into a set of proper orthogonal descriptors (PODs). Because of the rapid convergence of the proper orthogonal decomposition, relevant snapshots can be sampled exhaustively to represent the atomic neighborhood environment accurately with a small number of descriptors. The proper orthogonal descriptors are used to develop interatomic potentials by using a linear expansion of the descriptors and determining the expansion coefficients from a weighted least-squares regression against a density functional theory (DFT) training set. We present a comprehensive evaluation of the POD potentials on previously published DFT data sets comprising Li, Mo, Cu, Ni, Si, Ge, and Ta elements. The data sets represent a diverse pool of metals, transition metals, and semiconductors. The accuracy of the POD potentials are comparable to that of state-of-the-art machine learning potentials such as the spectral neighbor analysis potential (SNAP) and the atomic cluster expansion (ACE).

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

Forest and range mapping in the Houston area with ERTS-1

ERTS-1 data acquired over the Houston area has been analyzed for applications to forest and range mapping. In the field of forestry the Sam Houston National Forest (Texas) was chosen as a test site, (Scene ID 1037-16244). Conventional imagery interpretation as well as computer processing methods were used to make classification maps of timber species, condition and land-use. The results were compared with timber stand maps which were obtained from aircraft imagery and checked in the field. The preliminary investigations show that conventional interpretation techniques indicated an accuracy in classification of 63 percent. The computer-aided interpretations made by a clustering technique gave 70 percent accuracy. Computer-aided and conventional multispectral analysis techniques were applied to range vegetation type mapping in the gulf coast marsh. Two species of salt marsh grasses were mapped.

Heath, G. R.↗