Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene.

PubMed

Sand, Andrew M; Truhlar, Donald G; Gagliardi, Laura

2017-01-21

The recently developed multiconfiguration pair-density functional theory (MC-PDFT) combines multiconfiguration wave function theory with a density functional that depends on the on-top pair density of an electronic system. In an MC-PDFT calculation, there are two steps: a conventional multiconfiguration self-consistent-field (MCSCF) calculation and a post-MCSCF evaluation of the energy with an on-top density functional. In this work, we present the details of the MC-PDFT algorithm that avoids steeply scaling steps that are present in other post-self-consistent-field multireference calculations of dynamic correlation energy. We demonstrate the favorable scaling by considering systems of H 2 molecules with active spaces of several different sizes. We then apply the MC-PDFT method to calculate the heterolytic dissociation enthalpy of ferrocene. We find that MC-PDFT yields results that are at least as accurate as complete active space second-order perturbation theory and are more stable with respect to basis set, but at a fraction of the cost in both time and memory.

Video shot boundary detection using region-growing-based watershed method

NASA Astrophysics Data System (ADS)

Wang, Jinsong; Patel, Nilesh; Grosky, William

2004-10-01

In this paper, a novel shot boundary detection approach is presented, based on the popular region growing segmentation method - Watershed segmentation. In image processing, gray-scale pictures could be considered as topographic reliefs, in which the numerical value of each pixel of a given image represents the elevation at that point. Watershed method segments images by filling up basins with water starting at local minima, and at points where water coming from different basins meet, dams are built. In our method, each frame in the video sequences is first transformed from the feature space into the topographic space based on a density function. Low-level features are extracted from frame to frame. Each frame is then treated as a point in the feature space. The density of each point is defined as the sum of the influence functions of all neighboring data points. The height function that is originally used in Watershed segmentation is then replaced by inverting the density at the point. Thus, all the highest density values are transformed into local minima. Subsequently, Watershed segmentation is performed in the topographic space. The intuitive idea under our method is that frames within a shot are highly agglomerative in the feature space and have higher possibilities to be merged together, while those frames between shots representing the shot changes are not, hence they have less density values and are less likely to be clustered by carefully extracting the markers and choosing the stopping criterion.

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe.

PubMed

Sharkas, Kamal; Gagliardi, Laura; Truhlar, Donald G

2017-12-07

We investigate the performance of multiconfiguration pair-density functional theory (MC-PDFT) and complete active space second-order perturbation theory for computing the bond dissociation energies of the diatomic molecules FeC, NiC, FeS, NiS, FeSe, and NiSe, for which accurate experimental data have become recently available [Matthew, D. J.; Tieu, E.; Morse, M. D. J. Chem. Phys. 2017, 146, 144310-144320]. We use three correlated participating orbital (CPO) schemes (nominal, moderate, and extended) to define the active spaces, and we consider both the complete active space (CAS) and the separated-pair (SP) schemes to specify the configurations included for a given active space. We found that the moderate SP-PDFT scheme with the tPBE on-top density functional has the smallest mean unsigned error (MUE) of the methods considered. This level of theory provides a balanced treatment of the static and dynamic correlation energies for the studied systems. This is encouraging because the method is low in cost even for much more complicated systems.

Local existence of solutions to the Euler-Poisson system, including densities without compact support

NASA Astrophysics Data System (ADS)

Brauer, Uwe; Karp, Lavi

2018-01-01

Local existence and well posedness for a class of solutions for the Euler Poisson system is shown. These solutions have a density ρ which either falls off at infinity or has compact support. The solutions have finite mass, finite energy functional and include the static spherical solutions for γ = 6/5. The result is achieved by using weighted Sobolev spaces of fractional order and a new non-linear estimate which allows to estimate the physical density by the regularised non-linear matter variable. Gamblin also has studied this setting but using very different functional spaces. However we believe that the functional setting we use is more appropriate to describe a physical isolated body and more suitable to study the Newtonian limit.

Understanding redshift space distortions in density-weighted peculiar velocity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sugiyama, Naonori S.; Okumura, Teppei; Spergel, David N., E-mail: nao.s.sugiyama@gmail.com, E-mail: teppei.oku@gmail.com, E-mail: dns@astro.princeton.edu

2016-07-01

Observations of the kinetic Sunyaev-Zel'dovich (kSZ) effect measure the density-weighted velocity field, a potentially powerful cosmological probe. This paper presents an analytical method to predict the power spectrum and two-point correlation function of the density-weighted velocity in redshift space, the direct observables in kSZ surveys. We show a simple relation between the density power spectrum and the density-weighted velocity power spectrum that holds for both dark matter and halos. Using this relation, we can then extend familiar perturbation expansion techniques to the kSZ power spectrum. One of the most important features of density-weighted velocity statistics in redshift space is themore » change in sign of the cross-correlation between the density and density-weighted velocity at mildly small scales due to nonlinear redshift space distortions. Our model can explain this characteristic feature without any free parameters. As a result, our results can precisely predict the non-linear behavior of the density-weighted velocity field in redshift space up to ∼ 30 h {sup -1} Mpc for dark matter particles at the redshifts of z =0.0, 0.5, and 1.0.« less

Validation of missed space-group symmetry in X-ray powder diffraction structures with dispersion-corrected density functional theory.

PubMed

Hempler, Daniela; Schmidt, Martin U; van de Streek, Jacco

2017-08-01

More than 600 molecular crystal structures with correct, incorrect and uncertain space-group symmetry were energy-minimized with dispersion-corrected density functional theory (DFT-D, PBE-D3). For the purpose of determining the correct space-group symmetry the required tolerance on the atomic coordinates of all non-H atoms is established to be 0.2 Å. For 98.5% of 200 molecular crystal structures published with missed symmetry, the correct space group is identified; there are no false positives. Very small, very symmetrical molecules can end up in artificially high space groups upon energy minimization, although this is easily detected through visual inspection. If the space group of a crystal structure determined from powder diffraction data is ambiguous, energy minimization with DFT-D provides a fast and reliable method to select the correct space group.

Thermodynamical transcription of density functional theory with minimum Fisher information

NASA Astrophysics Data System (ADS)

Nagy, Á.

2018-03-01

Ghosh, Berkowitz and Parr designed a thermodynamical transcription of the ground-state density functional theory and introduced a local temperature that varies from point to point. The theory, however, is not unique because the kinetic energy density is not uniquely defined. Here we derive the expression of the phase-space Fisher information in the GBP theory taking the inverse temperature as the Fisher parameter. It is proved that this Fisher information takes its minimum for the case of constant temperature. This result is consistent with the recently proven theorem that the phase-space Shannon information entropy attains its maximum at constant temperature.

Phase space explorations in time dependent density functional theory

NASA Astrophysics Data System (ADS)

Rajam, Aruna K.

Time dependent density functional theory (TDDFT) is one of the useful tools for the study of the dynamic behavior of correlated electronic systems under the influence of external potentials. The success of this formally exact theory practically relies on approximations for the exchange-correlation potential which is a complicated functional of the co-ordinate density, non-local in space and time. Adiabatic approximations (such as ALDA), which are local in time, are most commonly used in the increasing applications of the field. Going beyond ALDA, has been proved difficult leading to mathematical inconsistencies. We explore the regions where the theory faces challenges, and try to answer some of them via the insights from two electron model systems. In this thesis work we propose a phase-space extension of the TDDFT. We want to answer the challenges the theory is facing currently by exploring the one-body phase-space. We give a general introduction to this theory and its mathematical background in the first chapter. In second chapter, we carryout a detailed study of instantaneous phase-space densities and argue that the functionals of distributions can be a better alternative to the nonlocality issue of the exchange-correlation potentials. For this we study in detail the interacting and the non-interacting phase-space distributions for Hookes atom model. The applicability of ALDA-based TDDFT for the dynamics in strongfields can become severely problematic due to the failure of single-Slater determinant picture.. In the third chapter, we analyze how the phase-space distributions can shine some light into this problem. We do a comparative study of Kohn-Sham and interacting phase-space and momentum distributions for single ionization and double ionization systems. Using a simple model of two-electron systems, we have showed that the momentum distribution computed directly from the exact KS system contains spurious oscillations: a non-classical description of the essentially classical two-electron dynamics. In Time dependent density matrix functional theory (TDDMFT), the evolution scheme of the 1RDM (first order reduced density matrix) contains second-order reduced density matrix (2RDM), which has to be expressed in terms of 1RDMs. Any non-correlated approximations (Hartree-Fock) for 2RDM would fail to capture the natural occupations of the system. In our fourth chapter, we show that by applying the quasi-classical and semi-classical approximations one can capture the natural occupations of the excited systems. We study a time-dependent Moshinsky atom model for this. The fifth chapter contains a comparative work on the existing non-local exchange-correlation kernels that are based on current density response frame work and the co-moving frame work. We show that the two approaches though coinciding with each other in linear response regime, actually turn out to be different in non-linear regime.

Thermal Analysis of Low Layer Density Multilayer Insulation Test Results

NASA Technical Reports Server (NTRS)

Johnson, Wesley L.

2011-01-01

Investigation of the thermal performance of low layer density multilayer insulations is important for designing long-duration space exploration missions involving the storage of cryogenic propellants. Theoretical calculations show an analytical optimal layer density, as widely reported in the literature. However, the appropriate test data by which to evaluate these calculations have been only recently obtained. As part of a recent research project, NASA procured several multilayer insulation test coupons for calorimeter testing. These coupons were configured to allow for the layer density to be varied from 0.5 to 2.6 layer/mm. The coupon testing was completed using the cylindrical Cryostat-l00 apparatus by the Cryogenics Test Laboratory at Kennedy Space Center. The results show the properties of the insulation as a function of layer density for multiple points. Overlaying these new results with data from the literature reveals a minimum layer density; however, the value is higher than predicted. Additionally, the data show that the transition region between high vacuum and no vacuum is dependent on the spacing of the reflective layers. Historically this spacing has not been taken into account as thermal performance was calculated as a function of pressure and temperature only; however the recent testing shows that the data is dependent on the Knudsen number which takes into account pressure, temperature, and layer spacing. These results aid in the understanding of the performance parameters of MLI and help to complete the body of literature on the topic.

Measurements of Ionospheric Density, Temperature, and Spacecraft Charging in a Space Weather Constellation

NASA Astrophysics Data System (ADS)

Balthazor, R. L.; McHarg, M. G.; Wilson, G.

2016-12-01

The Integrated Miniaturized Electrostatic Analyzer (IMESA) is a space weather sensor developed by the United States Air Force Academy and integrated and flown by the DoD's Space Test Program. IMESA records plasma spectrograms from which can be derived plasma density, temperature, and spacecraft frame charging. Results from IMESA currently orbiting on STPSat-3 are presented, showing frame charging effects dependent on a complex function of the number of solar panel cell strings switched in, solar panel current, and plasma density. IMESA will fly on four more satellites launching in the next two calendar years, enabling an undergraduate DoD space weather constellation in Low Earth Orbit that has the ability to significantly improve space weather forecasting capabilities using assimilative forecast models.

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE PAGES

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.; ...

2017-01-19

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghosh, Soumen; Cramer, Christopher J.; Truhlar, Donald G.

Predicting ground- and excited-state properties of open-shell organic molecules by electronic structure theory can be challenging because an accurate treatment has to correctly describe both static and dynamic electron correlation. Strongly correlated systems, i.e., systems with near-degeneracy correlation effects, are particularly troublesome. Multiconfigurational wave function methods based on an active space are adequate in principle, but it is impractical to capture most of the dynamic correlation in these methods for systems characterized by many active electrons. Here, we recently developed a new method called multiconfiguration pair-density functional theory (MC-PDFT), that combines the advantages of wave function theory and density functionalmore » theory to provide a more practical treatment of strongly correlated systems. Here we present calculations of the singlet–triplet gaps in oligoacenes ranging from naphthalene to dodecacene. Calculations were performed for unprecedently large orbitally optimized active spaces of 50 electrons in 50 orbitals, and we test a range of active spaces and active space partitions, including four kinds of frontier orbital partitions. We show that MC-PDFT can predict the singlet–triplet splittings for oligoacenes consistent with the best available and much more expensive methods, and indeed MC-PDFT may constitute the benchmark against which those other models should be compared, given the absence of experimental data.« less

Density Estimation with Mercer Kernels

NASA Technical Reports Server (NTRS)

Macready, William G.

2003-01-01

We present a new method for density estimation based on Mercer kernels. The density estimate can be understood as the density induced on a data manifold by a mixture of Gaussians fit in a feature space. As is usual, the feature space and data manifold are defined with any suitable positive-definite kernel function. We modify the standard EM algorithm for mixtures of Gaussians to infer the parameters of the density. One benefit of the approach is it's conceptual simplicity, and uniform applicability over many different types of data. Preliminary results are presented for a number of simple problems.

Construction of CASCI-type wave functions for very large active spaces.

PubMed

Boguslawski, Katharina; Marti, Konrad H; Reiher, Markus

2011-06-14

We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on the density-matrix renormalization group (DMRG) algorithm that provides the necessary information in terms of the eigenstates of the reduced density matrices to calculate the coefficient of any basis state in the many-particle Hilbert space. Since the dimension of the Hilbert space scales binomially with the size of the active space, a sophisticated Monte Carlo sampling routine is employed. This sampling algorithm can also construct such configuration-interaction-type wave functions from any other type of tensor network states. The configuration-interaction information obtained serves several purposes. It yields a qualitatively correct description of the molecule's electronic structure, it allows us to analyze DMRG wave functions converged for the same molecular system but with different parameter sets (e.g., different numbers of active-system (block) states), and it can be considered a balanced reference for the application of a subsequent standard multi-reference configuration-interaction method.

Primordial black holes and uncertainties in the choice of the window function

NASA Astrophysics Data System (ADS)

Ando, Kenta; Inomata, Keisuke; Kawasaki, Masahiro

2018-05-01

Primordial black holes (PBHs) can be produced by the perturbations that exit the horizon during the inflationary phase. While inflation models predict the power spectrum of the perturbations in Fourier space, the PBH abundance depends on the probability distribution function of density perturbations in real space. To estimate the PBH abundance in a given inflation model, we must relate the power spectrum in Fourier space to the probability density function in real space by coarse graining the perturbations with a window function. However, there are uncertainties on what window function should be used, which could change the relation between the PBH abundance and the power spectrum. This is particularly important in considering PBHs with mass 30 M⊙, which account for the LIGO events because the required power spectrum is severely constrained by the observations. In this paper, we investigate how large an influence the uncertainties on the choice of a window function has over the power spectrum required for LIGO PBHs. As a result, it is found that the uncertainties significantly affect the prediction for the stochastic gravitational waves induced by the second-order effect of the perturbations. In particular, the pulsar timing array constraints on the produced gravitational waves could disappear for the real-space top-hat window function.

MC-PDFT can calculate singlet-triplet splittings of organic diradicals

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Truhlar, Donald G.; Gagliardi, Laura

2018-02-01

The singlet-triplet splittings of a set of diradical organic molecules are calculated using multiconfiguration pair-density functional theory (MC-PDFT), and the results are compared with those obtained by Kohn-Sham density functional theory (KS-DFT) and complete active space second-order perturbation theory (CASPT2) calculations. We found that MC-PDFT, even with small and systematically defined active spaces, is competitive in accuracy with CASPT2, and it yields results with greater accuracy and precision than Kohn-Sham DFT with the parent functional. MC-PDFT also avoids the challenges associated with spin contamination in KS-DFT. It is also shown that MC-PDFT is much less computationally expensive than CASPT2 when applied to larger active spaces, and this illustrates the promise of this method for larger diradical organic systems.

Redshift-space distortions with the halo occupation distribution - II. Analytic model

NASA Astrophysics Data System (ADS)

Tinker, Jeremy L.

2007-01-01

We present an analytic model for the galaxy two-point correlation function in redshift space. The cosmological parameters of the model are the matter density Ωm, power spectrum normalization σ8, and velocity bias of galaxies αv, circumventing the linear theory distortion parameter β and eliminating nuisance parameters for non-linearities. The model is constructed within the framework of the halo occupation distribution (HOD), which quantifies galaxy bias on linear and non-linear scales. We model one-halo pairwise velocities by assuming that satellite galaxy velocities follow a Gaussian distribution with dispersion proportional to the virial dispersion of the host halo. Two-halo velocity statistics are a combination of virial motions and host halo motions. The velocity distribution function (DF) of halo pairs is a complex function with skewness and kurtosis that vary substantially with scale. Using a series of collisionless N-body simulations, we demonstrate that the shape of the velocity DF is determined primarily by the distribution of local densities around a halo pair, and at fixed density the velocity DF is close to Gaussian and nearly independent of halo mass. We calibrate a model for the conditional probability function of densities around halo pairs on these simulations. With this model, the full shape of the halo velocity DF can be accurately calculated as a function of halo mass, radial separation, angle and cosmology. The HOD approach to redshift-space distortions utilizes clustering data from linear to non-linear scales to break the standard degeneracies inherent in previous models of redshift-space clustering. The parameters of the occupation function are well constrained by real-space clustering alone, separating constraints on bias and cosmology. We demonstrate the ability of the model to separately constrain Ωm,σ8 and αv in models that are constructed to have the same value of β at large scales as well as the same finger-of-god distortions at small scales.

Wavelets and the squeezed states of quantum optics

NASA Technical Reports Server (NTRS)

Defacio, B.

1992-01-01

Wavelets are new mathematical objects which act as 'designer trigonometric functions.' To obtain a wavelet, the original function space of finite energy signals is generalized to a phase-space, and the translation operator in the original space has a scale change in the new variable adjoined to the translation. Localization properties in the phase-space can be improved and unconditional bases are obtained for a broad class of function and distribution spaces. Operators in phase space are 'almost diagonal' instead of the traditional condition of being diagonal in the original function space. These wavelets are applied to the squeezed states of quantum optics. The scale change required for a quantum wavelet is shown to be a Yuen squeeze operator acting on an arbitrary density operator.

Lattice dynamics calculations based on density-functional perturbation theory in real space

NASA Astrophysics Data System (ADS)

Shang, Honghui; Carbogno, Christian; Rinke, Patrick; Scheffler, Matthias

2017-06-01

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all-electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

The correlation function for density perturbations in an expanding universe. II - Nonlinear theory

NASA Technical Reports Server (NTRS)

Mcclelland, J.; Silk, J.

1977-01-01

A formalism is developed to find the two-point and higher-order correlation functions for a given distribution of sizes and shapes of perturbations which are randomly placed in three-dimensional space. The perturbations are described by two parameters such as central density and size, and the two-point correlation function is explicitly related to the luminosity function of groups and clusters of galaxies

On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Sharma, Abhiraj; Suryanarayana, Phanish

2018-05-01

We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel Kronecker product formulation of the real-space kinetic energy operator that significantly reduces the number of operations associated with the Laplacian-vector multiplication, the dominant cost in practical computations. In particular, we reduce the scaling with respect to finite-difference order from quadratic to linear, thereby significantly bridging the gap in computational cost between non-orthogonal and orthogonal systems. We verify the accuracy and efficiency of the proposed methodology through selected examples.

An iterative reconstruction of cosmological initial density fields

NASA Astrophysics Data System (ADS)

Hada, Ryuichiro; Eisenstein, Daniel J.

2018-05-01

We present an iterative method to reconstruct the linear-theory initial conditions from the late-time cosmological matter density field, with the intent of improving the recovery of the cosmic distance scale from the baryon acoustic oscillations (BAOs). We present tests using the dark matter density field in both real and redshift space generated from an N-body simulation. In redshift space at z = 0.5, we find that the reconstructed displacement field using our iterative method are more than 80% correlated with the true displacement field of the dark matter particles on scales k < 0.10h Mpc-1. Furthermore, we show that the two-point correlation function of our reconstructed density field matches that of the initial density field substantially better, especially on small scales (<40h-1 Mpc). Our redshift-space results are improved if we use an anisotropic smoothing so as to account for the reduced small-scale information along the line of sight in redshift space.

Ground-state densities from the Rayleigh-Ritz variation principle and from density-functional theory.

PubMed

Kvaal, Simen; Helgaker, Trygve

2015-11-14

The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh-Ritz variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg-Kohn variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground-state energy for a given external potential by minimizing over densities in the Hohenberg-Kohn variation principle, necessary and sufficient conditions on such functionals are established to ensure that the Rayleigh-Ritz ground-state densities and the Hohenberg-Kohn ground-state densities are identical. We apply the results to molecular systems in the Born-Oppenheimer approximation. For any given potential v ∈ L(3/2)(ℝ(3)) + L(∞)(ℝ(3)), we establish a one-to-one correspondence between the mixed ground-state densities of the Rayleigh-Ritz variation principle and the mixed ground-state densities of the Hohenberg-Kohn variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the Rayleigh-Ritz variation principle and the pure ground-state densities obtained using the Hohenberg-Kohn variation principle with the Levy-Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.

Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods.

PubMed

Andrade, Xavier; Aspuru-Guzik, Alán

2013-10-08

We discuss the application of graphical processing units (GPUs) to accelerate real-space density functional theory (DFT) calculations. To make our implementation efficient, we have developed a scheme to expose the data parallelism available in the DFT approach; this is applied to the different procedures required for a real-space DFT calculation. We present results for current-generation GPUs from AMD and Nvidia, which show that our scheme, implemented in the free code Octopus, can reach a sustained performance of up to 90 GFlops for a single GPU, representing a significant speed-up when compared to the CPU version of the code. Moreover, for some systems, our implementation can outperform a GPU Gaussian basis set code, showing that the real-space approach is a competitive alternative for DFT simulations on GPUs.

Grassmann phase space methods for fermions. II. Field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalton, B.J., E-mail: bdalton@swin.edu.au; Jeffers, J.; Barnett, S.M.

In both quantum optics and cold atom physics, the behaviour of bosonic photons and atoms is often treated using phase space methods, where mode annihilation and creation operators are represented by c-number phase space variables, with the density operator equivalent to a distribution function of these variables. The anti-commutation rules for fermion annihilation, creation operators suggests the possibility of using anti-commuting Grassmann variables to represent these operators. However, in spite of the seminal work by Cahill and Glauber and a few applications, the use of Grassmann phase space methods in quantum-atom optics to treat fermionic systems is rather rare, thoughmore » fermion coherent states using Grassmann variables are widely used in particle physics. This paper presents a phase space theory for fermion systems based on distribution functionals, which replace the density operator and involve Grassmann fields representing anti-commuting fermion field annihilation, creation operators. It is an extension of a previous phase space theory paper for fermions (Paper I) based on separate modes, in which the density operator is replaced by a distribution function depending on Grassmann phase space variables which represent the mode annihilation and creation operators. This further development of the theory is important for the situation when large numbers of fermions are involved, resulting in too many modes to treat separately. Here Grassmann fields, distribution functionals, functional Fokker–Planck equations and Ito stochastic field equations are involved. Typical applications to a trapped Fermi gas of interacting spin 1/2 fermionic atoms and to multi-component Fermi gases with non-zero range interactions are presented, showing that the Ito stochastic field equations are local in these cases. For the spin 1/2 case we also show how simple solutions can be obtained both for the untrapped case and for an optical lattice trapping potential.« less

Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs.

PubMed

Bao, Junwei Lucas; Odoh, Samuel O; Gagliardi, Laura; Truhlar, Donald G

2017-02-14

We study the performance of multiconfiguration pair-density functional theory (MC-PDFT) and multireference perturbation theory for the computation of the bond dissociation energies in 12 transition-metal-containing diatomic molecules and three small transition-metal-containing polyatomic molecules and in two transition-metal dimers. The first step is a multiconfiguration self-consistent-field calculation, for which two choices must be made: (i) the active space and (ii) its partition into subspaces, if the generalized active space formulation is used. In the present work, the active space is chosen systematically by using three correlated-participating-orbitals (CPO) schemes, and the partition is chosen by using the separated-pair (SP) approximation. Our calculations show that MC-PDFT generally has similar accuracy to CASPT2, and the active-space dependence of MC-PDFT is not very great for transition-metal-ligand bond dissociation energies. We also find that the SP approximation works very well, and in particular SP with the fully translated BLYP functional SP-ftBLYP is more accurate than CASPT2. SP greatly reduces the number of configuration state functions relative to CASSCF. For the cases of FeO and NiO with extended-CPO active space, for which complete active space calculations are unaffordable, SP calculations are not only affordable but also of satisfactory accuracy. All of the MC-PDFT results are significantly better than the corresponding results with broken-symmetry spin-unrestricted Kohn-Sham density functional theory. Finally we test a perturbation theory method based on the SP reference and find that it performs slightly worse than CASPT2 calculations, and for most cases of the nominal-CPO active space, the approximate SP perturbation theory calculations are less accurate than the much less expensive SP-PDFT calculations.

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang Yumin; Lum, Kai-Yew; Wang Qingguo

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus,more » the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.« less

A H-infinity Fault Detection and Diagnosis Scheme for Discrete Nonlinear System Using Output Probability Density Estimation

NASA Astrophysics Data System (ADS)

Zhang, Yumin; Wang, Qing-Guo; Lum, Kai-Yew

2009-03-01

In this paper, a H-infinity fault detection and diagnosis (FDD) scheme for a class of discrete nonlinear system fault using output probability density estimation is presented. Unlike classical FDD problems, the measured output of the system is viewed as a stochastic process and its square root probability density function (PDF) is modeled with B-spline functions, which leads to a deterministic space-time dynamic model including nonlinearities, uncertainties. A weighting mean value is given as an integral function of the square root PDF along space direction, which leads a function only about time and can be used to construct residual signal. Thus, the classical nonlinear filter approach can be used to detect and diagnose the fault in system. A feasible detection criterion is obtained at first, and a new H-infinity adaptive fault diagnosis algorithm is further investigated to estimate the fault. Simulation example is given to demonstrate the effectiveness of the proposed approaches.

Composite space charge density functions for the calculation of gamma sensitivity of self-powered neutron detectors, using Warren's model

NASA Astrophysics Data System (ADS)

Mahant, A. K.; Rao, P. S.; Misra, S. C.

1994-07-01

In the calculational model developed by Warren and Shah for the computation of the gamma sensitivity ( Sγ) it has been observed that the computed Sγ value is quite sensitive to the space charge distribution function assumed for the insulator region and the energy of the gamma photons. The Sγ of SPNDs with Pt, Co and V emitters (manufactured by Thermocoax, France) has been measured at 60Co photon energy and a good correlation between the measured and computed values has been obtained using a composite space charge density function (CSCD), the details of which are presented in this paper. The arguments are extended for evaluating the Sγ values of several SPNDs for which Warren and Shah reported the measured values for a prompt fission gamma spectrum obtained in a swimming pool reactor. These results are also discussed.

Multiple Streaming and the Probability Distribution of Density in Redshift Space

NASA Astrophysics Data System (ADS)

Hui, Lam; Kofman, Lev; Shandarin, Sergei F.

2000-07-01

We examine several aspects of redshift distortions by expressing the redshift-space density in terms of the eigenvalues and orientation of the local Lagrangian deformation tensor. We explore the importance of multiple streaming using the Zeldovich approximation (ZA), and compute the average number of streams in both real and redshift space. We find that multiple streaming can be significant in redshift space but negligible in real space, even at moderate values of the linear fluctuation amplitude (σl<~1). Moreover, unlike their real-space counterparts, redshift-space multiple streams can flow past each other with minimal interactions. Such nonlinear redshift-space effects, which are physically distinct from the fingers-of-God due to small-scale virialized motions, might in part explain the well-known departure of redshift distortions from the classic linear prediction by Kaiser, even at relatively large scales where the corresponding density field in real space is well described by linear perturbation theory. We also compute, using the ZA, the probability distribution function (PDF) of the density, as well as S3, in real and redshift space, and compare it with the PDF measured from N-body simulations. The role of caustics in defining the character of the high-density tail is examined. We find that (non-Lagrangian) smoothing, due to both finite resolution or discreteness and small-scale velocity dispersions, is very effective in erasing caustic structures, unless the initial power spectrum is sufficiently truncated.

Density of convex intersections and applications

PubMed Central

Rautenberg, C. N.; Rösel, S.

2017-01-01

In this paper, we address density properties of intersections of convex sets in several function spaces. Using the concept of Γ-convergence, it is shown in a general framework, how these density issues naturally arise from the regularization, discretization or dualization of constrained optimization problems and from perturbed variational inequalities. A variety of density results (and counterexamples) for pointwise constraints in Sobolev spaces are presented and the corresponding regularity requirements on the upper bound are identified. The results are further discussed in the context of finite-element discretizations of sets associated with convex constraints. Finally, two applications are provided, which include elasto-plasticity and image restoration problems. PMID:28989301

Microscopic Phase-Space Exploration Modeling of ^{258}Fm Spontaneous Fission.

PubMed

Tanimura, Yusuke; Lacroix, Denis; Ayik, Sakir

2017-04-14

We show that the total kinetic energy (TKE) of nuclei after the spontaneous fission of ^{258}Fm can be well reproduced using simple assumptions on the quantum collective phase space explored by the nucleus after passing the fission barrier. Assuming energy conservation and phase-space exploration according to the stochastic mean-field approach, a set of initial densities is generated. Each density is then evolved in time using the nuclear time-dependent density-functional theory with pairing. This approach goes beyond the mean-field theory by allowing spontaneous symmetry breaking as well as a wider dynamical phase-space exploration leading to larger fluctuations in collective space. The total kinetic energy and mass distributions are calculated. New information on the fission process: fluctuations in scission time, strong correlation between TKE and collective deformation, as well as prescission particle emission, are obtained. We conclude that fluctuations of the TKE and mass are triggered by quantum fluctuations.

CONSTRAINTS ON THE FAINT END OF THE QUASAR LUMINOSITY FUNCTION AT z {approx} 5 IN THE COSMOS FIELD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ikeda, H.; Matsuoka, K.; Kajisawa, M.

2012-09-10

We present the result of our low-luminosity quasar survey in the redshift range of 4.5 {approx}< z {approx}< 5.5 in the COSMOS field. Using the COSMOS photometric catalog, we selected 15 quasar candidates with 22 < i' < 24 at z {approx} 5 that are {approx}3 mag fainter than the Sloan Digital Sky Survey quasars in the same redshift range. We obtained optical spectra for 14 of the 15 candidates using FOCAS on the Subaru Telescope and did not identify any low-luminosity type-1 quasars at z {approx} 5, while a low-luminosity type-2 quasar at z {approx} 5.07 was discovered. Inmore » order to constrain the faint end of the quasar luminosity function at z {approx} 5, we calculated the 1{sigma} confidence upper limits of the space density of type-1 quasars. As a result, the 1{sigma} confidence upper limits on the quasar space density are {Phi} < 1.33 Multiplication-Sign 10{sup -7} Mpc{sup -3} mag{sup -1} for -24.52 < M{sub 1450} < -23.52 and {Phi} < 2.88 Multiplication-Sign 10{sup -7} Mpc{sup -3} mag{sup -1} for -23.52 < M{sub 1450} < -22.52. The inferred 1{sigma} confidence upper limits of the space density are then used to provide constraints on the faint-end slope and the break absolute magnitude of the quasar luminosity function at z {approx} 5. We find that the quasar space density decreases gradually as a function of redshift at low luminosity (M{sub 1450} {approx} -23), being similar to the trend found for quasars with high luminosity (M{sub 1450} < -26). This result is consistent with the so-called downsizing evolution of quasars seen at lower redshifts.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Antolin, J.; Instituto Carlos I de Fisica Teorica y Computacional, Universidad de Granada, ES-18071 Granada; Bouvrie, P. A.

An alternative one-parameter measure of divergence is proposed, quantifying the discrepancy among general probability densities. Its main mathematical properties include (i) comparison among an arbitrary number of functions, (ii) the possibility of assigning different weights to each function according to its relevance on the comparative procedure, and (iii) ability to modify the relative contribution of different regions within the domain. Applications to the study of atomic density functions, in both conjugated spaces, show the versatility and universality of this divergence.

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE PAGES

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; ...

2016-09-09

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing

In this paper, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesizedmore » by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. Finally, these four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.« less

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

PubMed

Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

2016-10-11

In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

Hamiltonian indices and rational spectral densities

NASA Technical Reports Server (NTRS)

Byrnes, C. I.; Duncan, T. E.

1980-01-01

Several (global) topological properties of various spaces of linear systems, particularly symmetric, lossless, and Hamiltonian systems, and multivariable spectral densities of fixed McMillan degree are announced. The study is motivated by a result asserting that on a connected but not simply connected manifold, it is not possible to find a vector field having a sink as its only critical point. In the scalar case, this is illustrated by showing that only on the space of McMillan degree = /Cauchy index/ = n, scalar transfer functions can one define a globally convergent vector field. This result holds both in discrete-time and for the nonautonomous case. With these motivations in mind, theorems of Bochner and Fogarty are used in showing that spaces of transfer functions defined by symmetry conditions are, in fact, smooth algebraic manifolds.

Theoretical models for electron conduction in polymer systems—I. Macroscopic calculations of d.c. transient conductivity after pulse irradiation

NASA Astrophysics Data System (ADS)

Bartczak, Witold M.; Kroh, Jerzy

The simulation of the transient d.c. conductivity in a quasi one-dimensional system of charges produced by a pulse of ionizing radiation in a solid sample has been performed. The simulation is based on the macroscopic conductivity equations and can provide physical insight into d.c. conductivity measurements, particularly for the case of transient currents in samples with internal space charge. We consider the system of mobile (negative) and immobile (positive) charges produced by a pulse of ionizing radiation in the sample under a fixed external voltage V0. The presence of space charge results in an electric field which is a function of both the spatial and the time variable: E( z, t). Given the space charge density, the electric field can be calculated from the Poisson equation. However, for an arbitrary space charge distribution, the corresponding equations can only be solved numerically. The two non-trivial cases for which approximate analytical solutions can be provided are: (i) The density of the current carriers n( z, t) is negligible in comparison with the density of immobile space charge N( z). A general analytical solution has been found for this case using Green's functions. The solutions for two cases, viz. the homogeneous distribution of space charge N( z) = N, and the non-homogeneous exponential distribution N( z) = A exp(- Bz), have been separately discussed. (ii) The space charge created in the pulse without any space charge present prior to the irradiation.

A generalization of algebraic surface drawing

NASA Technical Reports Server (NTRS)

Blinn, J. F.

1982-01-01

An implicit surface mathematical description of three-dimensional space is defined in terms of all points which satisfy some equation F(x, y, z) equals 0. This form is ideal for space-shaded picture drawing, where the coordinates are substituted for x and y and the equation is solved for z. A new algorithm is presented which is applicable to functional forms other than those of first- and second-order polynomial functions, such as the summation of several Gaussian density distributions. The algorithm was created in order to model electron density maps of molecular structures, but is shown to be capable of generating shapes of esthetic interest.

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.

PubMed

Flick, Johannes; Ruggenthaler, Michael; Appel, Heiko; Rubio, Angel

2015-12-15

The density-functional approach to quantum electrodynamics extends traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we numerically construct the exact electron-photon Kohn-Sham potentials for a prototype system that consists of a trapped electron coupled to a quantized electromagnetic mode in an optical high-Q cavity. Although the effective current that acts on the photons is known explicitly, the exact effective potential that describes the forces exerted by the photons on the electrons is obtained from a fixed-point inversion scheme. This procedure allows us to uncover important beyond-mean-field features of the effective potential that mark the breakdown of classical light-matter interactions. We observe peak and step structures in the effective potentials, which can be attributed solely to the quantum nature of light; i.e., they are real-space signatures of the photons. Our findings show how the ubiquitous dipole interaction with a classical electromagnetic field has to be modified in real space to take the quantum nature of the electromagnetic field fully into account.

Short-range density functional correlation within the restricted active space CI method

NASA Astrophysics Data System (ADS)

Casanova, David

2018-03-01

In the present work, I introduce a hybrid wave function-density functional theory electronic structure method based on the range separation of the electron-electron Coulomb operator in order to recover dynamic electron correlations missed in the restricted active space configuration interaction (RASCI) methodology. The working equations and the computational algorithm for the implementation of the new approach, i.e., RAS-srDFT, are presented, and the method is tested in the calculation of excitation energies of organic molecules. The good performance of the RASCI wave function in combination with different short-range exchange-correlation functionals in the computation of relative energies represents a quantitative improvement with respect to the RASCI results and paves the path for the development of RAS-srDFT as a promising scheme in the computation of the ground and excited states where nondynamic and dynamic electron correlations are important.

Distribution function approach to redshift space distortions. Part IV: perturbation theory applied to dark matter

NASA Astrophysics Data System (ADS)

Vlah, Zvonimir; Seljak, Uroš; McDonald, Patrick; Okumura, Teppei; Baldauf, Tobias

2012-11-01

We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order corrections which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dispersions that enter into the detailed RSD analysis with very different amplitudes, which can be approximately predicted by the halo model. In contrast to previous models our approach systematically includes all of the terms at a given order in PT and provides a physical interpretation for the small scale dispersion values. We investigate RSD power spectrum as a function of μ, the cosine of the angle between the Fourier mode and line of sight, focusing on the lowest order powers of μ and multipole moments which dominate the observable RSD power spectrum. Overall we find considerable success in modeling many, but not all, of the terms in this expansion. This is similar to the situation in real space, but predicting power spectrum in redshift space is more difficult because of the explicit influence of small scale dispersion type effects in RSD, which extend to very large scales.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Multiple Streaming and the Probability Distribution of Density in Redshift Space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hui, Lam; Kofman, Lev; Shandarin, Sergei F.

2000-07-01

We examine several aspects of redshift distortions by expressing the redshift-space density in terms of the eigenvalues and orientation of the local Lagrangian deformation tensor. We explore the importance of multiple streaming using the Zeldovich approximation (ZA), and compute the average number of streams in both real and redshift space. We find that multiple streaming can be significant in redshift space but negligible in real space, even at moderate values of the linear fluctuation amplitude ({sigma}{sub l}(less-or-similar sign)1). Moreover, unlike their real-space counterparts, redshift-space multiple streams can flow past each other with minimal interactions. Such nonlinear redshift-space effects, which aremore » physically distinct from the fingers-of-God due to small-scale virialized motions, might in part explain the well-known departure of redshift distortions from the classic linear prediction by Kaiser, even at relatively large scales where the corresponding density field in real space is well described by linear perturbation theory. We also compute, using the ZA, the probability distribution function (PDF) of the density, as well as S{sub 3}, in real and redshift space, and compare it with the PDF measured from N-body simulations. The role of caustics in defining the character of the high-density tail is examined. We find that (non-Lagrangian) smoothing, due to both finite resolution or discreteness and small-scale velocity dispersions, is very effective in erasing caustic structures, unless the initial power spectrum is sufficiently truncated. (c) 2000 The American Astronomical Society.« less

Basis adaptation in homogeneous chaos spaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tipireddy, Ramakrishna; Ghanem, Roger

2014-02-01

We present a new meth for the characterization of subspaces associated with low-dimensional quantities of interet (QoI). The probability density function of these QoI is found to be concentrated around one-dimensional subspaces for which we develop projection operators. Our approach builds on the properties of Gaussian Hilbert spaces and associated tensor product spaces.

Galaxy power-spectrum responses and redshift-space super-sample effect

NASA Astrophysics Data System (ADS)

Li, Yin; Schmittfull, Marcel; Seljak, Uroš

2018-02-01

As a major source of cosmological information, galaxy clustering is susceptible to long-wavelength density and tidal fluctuations. These long modes modulate the growth and expansion rate of local structures, shifting them in both amplitude and scale. These effects are often named the growth and dilation effects, respectively. In particular the dilation shifts the baryon acoustic oscillation (BAO) peak and breaks the assumption of the Alcock-Paczynski (AP) test. This cannot be removed with reconstruction techniques because the effect originates from long modes outside the survey. In redshift space, the long modes generate a large-scale radial peculiar velocity that affects the redshift-space distortion (RSD) signal. We compute the redshift-space response functions of the galaxy power spectrum to long density and tidal modes at leading order in perturbation theory, including both the growth and dilation terms. We validate these response functions against measurements from simulated galaxy mock catalogs. As one application, long density and tidal modes beyond the scale of a survey correlate various observables leading to an excess error known as the super-sample covariance, and thus weaken their constraining power. We quantify the super-sample effect on BAO, AP, and RSD measurements, and study its impact on current and future surveys.

Generalized Reduction Formula for Discrete Wigner Functions of Multiqubit Systems

NASA Astrophysics Data System (ADS)

Srinivasan, K.; Raghavan, G.

2018-03-01

Density matrices and Discrete Wigner Functions are equally valid representations of multiqubit quantum states. For density matrices, the partial trace operation is used to obtain the quantum state of subsystems, but an analogous prescription is not available for discrete Wigner Functions. Further, the discrete Wigner function corresponding to a density matrix is not unique but depends on the choice of the quantum net used for its reconstruction. In the present work, we derive a reduction formula for discrete Wigner functions of a general multiqubit state which works for arbitrary quantum nets. These results would be useful for the analysis and classification of entangled states and the study of decoherence purely in a discrete phase space setting and also in applications to quantum computing.

Rates of Space Weathering in Lunar Regolith Grains

NASA Technical Reports Server (NTRS)

Zhang, S.; Keller, L. P.

2012-01-01

While the processes and products of lunar space weathering are reasonably well-studied, their accumulation rates in lunar soils are poorly constrained. Previously, we showed that the thickness of solar wind irradiated rims on soil grains is a smooth function of their solar flare particle track density, whereas the thickness of vapor-deposited rims was largely independent of track density [1]. Here, we have extended these preliminary results with data on additional grains from other mature soils.

Generating log-normal mock catalog of galaxies in redshift space

NASA Astrophysics Data System (ADS)

Agrawal, Aniket; Makiya, Ryu; Chiang, Chi-Ting; Jeong, Donghui; Saito, Shun; Komatsu, Eiichiro

2017-10-01

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear bias relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.

A real-space approach to the X-ray phase problem

NASA Astrophysics Data System (ADS)

Liu, Xiangan

Over the past few decades, the phase problem of X-ray crystallography has been explored in reciprocal space in the so called direct methods . Here we investigate the problem using a real-space approach that bypasses the laborious procedure of frequent Fourier synthesis and peak picking. Starting from a completely random structure, we move the atoms around in real space to minimize a cost function. A Monte Carlo method named simulated annealing (SA) is employed to search the global minimum of the cost function which could be constructed in either real space or reciprocal space. In the hybrid minimal principle, we combine the dual space costs together. One part of the cost function monitors the probability distribution of the phase triplets, while the other is a real space cost function which represents the discrepancy between measured and calculated intensities. Compared to the single space cost functions, the dual space cost function has a greatly improved landscape and therefore could prevent the system from being trapped in metastable states. Thus, the structures of large molecules such as virginiamycin (C43H 49N7O10 · 3CH0OH), isoleucinomycin (C60H102N 6O18) and hexadecaisoleucinomycin (HEXIL) (C80H136 N8O24) can now be solved, whereas it would not be possible using the single cost function. When a molecule gets larger, the configurational space becomes larger, and the requirement of CPU time increases exponentially. The method of improved Monte Carlo sampling has demonstrated its capability to solve large molecular structures. The atoms are encouraged to sample the high density regions in space determined by an approximate density map which in turn is updated and modified by averaging and Fourier synthesis. This type of biased sampling has led to considerable reduction of the configurational space. It greatly improves the algorithm compared to the previous uniform sampling. Hence, for instance, 90% of computer run time could be cut in solving the complex structure of isoleucinomycin. Successful trial calculations include larger molecular structures such as HEXIL and a collagen-like peptide (PPG). Moving chemical fragment is proposed to reduce the degrees of freedom. Furthermore, stereochemical parameters are considered for geometric constraints and for a cost function related to chemical energy.

Geometric Modeling for Computer Vision

DTIC Science & Technology

1974-10-01

within a distance R of a locus X ,Y,Z; spatial uniqueness refers to the property that physical solids can not occupy the same space simultaneously. A...density functions W«p( X ,Y,Z). Unfortunately such density functions can no» be writtrn out for objects such as a typing chair or a plastic horse...be approximated by a surface function 2 = F( X ,Y). For example landscape may be represented by geodetic maps in such a 2-D fashion. By definition, a

THE SPACE DENSITY EVOLUTION OF WET AND DRY MERGERS IN THE CANADA-FRANCE-HAWAII TELESCOPE LEGACY SURVEY

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chou, Richard C. Y.; Abraham, Roberto G.; Bridge, Carrie R., E-mail: chou@astro.utoronto.ca, E-mail: abraham@astro.utoronto.ca, E-mail: bridge@astro.caltech.edu

2011-03-15

We analyze 1298 merging galaxies with redshifts up to z = 0.7 from the Canada-France-Hawaii Telescope Legacy Survey, taken from the catalog presented in the work of Bridge et al. By analyzing the internal colors of these systems, we show that the so-called wet and dry mergers evolve in different senses, and quantify the space densities of these systems. The local space density of wet mergers is essentially identical to the local space density of dry mergers. The evolution in the total merger rate is modest out to z {approx} 0.7, although the wet and dry populations have different evolutionarymore » trends. At higher redshifts, dry mergers make a smaller contribution to the total merging galaxy population, but this is offset by a roughly equivalent increase in the contribution from wet mergers. By comparing the mass density function of early-type galaxies to the corresponding mass density function for merging systems, we show that not all the major mergers with the highest masses (M{sub stellar}>10{sup 11} M{sub sun}) will end up with the most massive early-type galaxies, unless the merging timescale is dramatically longer than that usually assumed. On the other hand, the usually assumed merging timescale of {approx}0.5-1 Gyr is quite consistent with the data if we suppose that only less massive early-type galaxies form via mergers. Since low-intermediate-mass ellipticals are 10-100 times more common than their most massive counterparts, the hierarchical explanation for the origin of early-type galaxies may be correct for the vast majority of early types, even if incorrect for the most massive ones.« less

Modeling solvation effects in real-space and real-time within density functional approaches

NASA Astrophysics Data System (ADS)

Delgado, Alain; Corni, Stefano; Pittalis, Stefano; Rozzi, Carlo Andrea

2015-10-01

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that are close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the Octopus code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.

Modeling solvation effects in real-space and real-time within density functional approaches

DOE Office of Scientific and Technical Information (OSTI.GOV)

Delgado, Alain; Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, Calle 30 # 502, 11300 La Habana; Corni, Stefano

2015-10-14

The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optical properties of molecules and nanoparticles immersed in a dielectric environment, typically liquid solvents. In this contribution, we develop a methodology to account for solvation effects in real-space (and real-time) (TD)DFT calculations. The boundary elements method is used to calculate the solvent reaction potential in terms of the apparent charges that spread over the van der Waals solute surface. In a real-space representation, this potential may exhibit a Coulomb singularity at grid points that aremore » close to the cavity surface. We propose a simple approach to regularize such singularity by using a set of spherical Gaussian functions to distribute the apparent charges. We have implemented the proposed method in the OCTOPUS code and present results for the solvation free energies and solvatochromic shifts for a representative set of organic molecules in water.« less

Random center vortex lines in continuous 3D space-time

DOE Office of Scientific and Technical Information (OSTI.GOV)

Höllwieser, Roman; Institute of Atomic and Subatomic Physics, Vienna University of Technology, Operngasse 9, 1040 Vienna; Altarawneh, Derar

2016-01-22

We present a model of center vortices, represented by closed random lines in continuous 2+1-dimensional space-time. These random lines are modeled as being piece-wise linear and an ensemble is generated by Monte Carlo methods. The physical space in which the vortex lines are defined is a cuboid with periodic boundary conditions. Besides moving, growing and shrinking of the vortex configuration, also reconnections are allowed. Our ensemble therefore contains not a fixed, but a variable number of closed vortex lines. This is expected to be important for realizing the deconfining phase transition. Using the model, we study both vortex percolation andmore » the potential V(R) between quark and anti-quark as a function of distance R at different vortex densities, vortex segment lengths, reconnection conditions and at different temperatures. We have found three deconfinement phase transitions, as a function of density, as a function of vortex segment length, and as a function of temperature. The model reproduces the qualitative features of confinement physics seen in SU(2) Yang-Mills theory.« less

Exact and quasi-classical density matrix and Wigner functions for a particle in the box and half space

NASA Technical Reports Server (NTRS)

Akhundova, E. A.; Dodonov, V. V.; Manko, V. I.

1993-01-01

The exact expressions for density matrix and Wigner functions of quantum systems are known only in special cases. Corresponding Hamiltonians are quadratic forms of Euclidean coordinates and momenta. In this paper we consider the problem of one-dimensional free particle movement in the bounded region 0 is less than x is less than a (including the case a = infinity).

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Excitation spectra of retinal by multiconfiguration pair-density functional theory.

PubMed

Dong, Sijia S; Gagliardi, Laura; Truhlar, Donald G

2018-03-07

Retinal is the chromophore in proteins responsible for vision. The absorption maximum of retinal is sensitive to mutations of the protein. However, it is not easy to predict the absorption spectrum of retinal accurately, and questions remain even after intensive investigation. Retinal poses a challenge for Kohn-Sham density functional theory (KS-DFT) because of the charge transfer character in its excitations, and it poses a challenge for wave function theory because the large size of the molecule makes multiconfigurational perturbation theory methods expensive. In this study, we demonstrate that multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient way to predict the vertical excitation energies of 11-Z retinal, and it reproduces the experimentally determined absorption band widths and peak positions better than complete active space second-order perturbation theory (CASPT2). The consistency between complete active space self-consistent field (CASSCF) and KS-DFT dipole moments is demonstrated to be a useful criterion in selecting the active space. We also found that the nature of the terminal groups and the conformations of retinal play a significant role in the absorption spectrum. By considering a thermal distribution of conformations, we predict an absorption spectrum of retinal that is consistent with the experimental gas-phase spectrum. The location of the absorption peak and the spectral broadening based on MC-PDFT calculations agree better with experiments than those of CASPT2.

Density functional theory study of the conformational space of an infinitely long polypeptide chain

NASA Astrophysics Data System (ADS)

Ireta, Joel; Scheffler, Matthias

2009-08-01

The backbone conformational space of infinitely long polyalanine is investigated with density-functional theory and mapping the potential energy surface in terms of (L, θ) cylindrical coordinates. A comparison of the obtained (L, θ) Ramachandran-like plot with results from an extended set of protein structures shows excellent conformity, with the exception of the polyproline II region. It is demonstrated the usefulness of infinitely long polypeptide models for investigating the influence of hydrogen bonding and its cooperative effect on the backbone conformations. The results imply that hydrogen bonding together with long-range electrostatics is the main actuator for most of the structures assumed by protein residues.

NAND FLASH Radiation Tolerant Intelligent Memory Stack (RTIMS FLASH)

NASA Astrophysics Data System (ADS)

Sellier, Charles; Wang, Pierre

2014-08-01

The NAND Flash Radiation Tolerant and Intelligent Memory Stack (RTIMS FLASH) is a User's Friendly, Plug-and- Play and Radiation Protected high density NAND Flash Memory. It provides a very high density, radiation hardened by design and non-volatile memory module suitable for all space applications such as commercial or scientific geo-stationary missions, earth observation, navigation, manned space vehicles and deep space scientific exploration. The Intelligent Memory Module embeds a very high density of non-volatile NAND Flash memory and one Intelligent Flash Memory Controller (FMC). The FMC provides the module with a full protection against the radiation effects such as SEL, SEFI and SEU. It's also granting the module with bad block immunity as well as high level service functions that will benefit to the user's applications.

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems.

PubMed

Besley, Nicholas A

2016-10-11

The computational cost of calculations of K-edge X-ray absorption spectra using time-dependent density functional (TDDFT) within the Tamm-Dancoff approximation is significantly reduced through the introduction of a severe integral screening procedure that includes only integrals that involve the core s basis function of the absorbing atom(s) coupled with a reduced quality numerical quadrature for integrals associated with the exchange and correlation functionals. The memory required for the calculations is reduced through construction of the TDDFT matrix within the absorbing core orbitals excitation space and exploiting further truncation of the virtual orbital space. The resulting method, denoted fTDDFTs, leads to much faster calculations and makes the study of large systems tractable. The capability of the method is demonstrated through calculations of the X-ray absorption spectra at the carbon K-edge of chlorophyll a, C 60 and C 70 .

Photometric properties of galaxies in the SDSS

NASA Astrophysics Data System (ADS)

Hogg, D. W.; Blanton, M.; SDSS Collaboration

2001-12-01

We analyze the number density distribution of galaxy properties in a sample of 8x 104 galaxies from the Sloan Digital Sky Survey, in the redshift range 0.02

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Development of a Nomarski-type multi-frame interferometer as a time and space resolving diagnostics for the free electron density of laser-generated plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boerner, M.; Frank, A.; Pelka, A.

2012-04-15

This article reports on the development and set-up of a Nomarski-type multi-frame interferometer as a time and space resolving diagnostics of the free electron density in laser-generated plasma. The interferometer allows the recording of a series of 4 images within 6 ns of a single laser-plasma interaction. For the setup presented here, the minimal accessible free electron density is 5 x 10{sup 18} cm{sup -3}, the maximal one is 2 x 10{sup 20} cm{sup -3}. Furthermore, it provides a resolution of the electron density in space of 50 {mu}m and in time of 0.5 ns for one image with amore » customizable magnification in space for each of the 4 images. The electron density was evaluated from the interferograms using an Abel inversion algorithm. The functionality of the system was proven during first experiments and the experimental results are presented and discussed. A ray tracing procedure was realized to verify the interferometry pictures taken. In particular, the experimental results are compared to simulations and show excellent agreement, providing a conclusive picture of the evolution of the electron density distribution.« less

An improved numerical method for the kernel density functional estimation of disperse flow

NASA Astrophysics Data System (ADS)

Smith, Timothy; Ranjan, Reetesh; Pantano, Carlos

2014-11-01

We present an improved numerical method to solve the transport equation for the one-point particle density function (pdf), which can be used to model disperse flows. The transport equation, a hyperbolic partial differential equation (PDE) with a source term, is derived from the Lagrangian equations for a dilute particle system by treating position and velocity as state-space variables. The method approximates the pdf by a discrete mixture of kernel density functions (KDFs) with space and time varying parameters and performs a global Rayleigh-Ritz like least-square minimization on the state-space of velocity. Such an approximation leads to a hyperbolic system of PDEs for the KDF parameters that cannot be written completely in conservation form. This system is solved using a numerical method that is path-consistent, according to the theory of non-conservative hyperbolic equations. The resulting formulation is a Roe-like update that utilizes the local eigensystem information of the linearized system of PDEs. We will present the formulation of the base method, its higher-order extension and further regularization to demonstrate that the method can predict statistics of disperse flows in an accurate, consistent and efficient manner. This project was funded by NSF Project NSF-DMS 1318161.

Optimization of an exchange-correlation density functional for water

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fritz, Michelle; Fernández-Serra, Marivi; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-3800

2016-06-14

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically from existing ab initio functionals. The resulting functional maximizes the probability of being the “correct” parameterization of a given functional form, in the sense of Bayes theory. The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and onmore » the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation. Finally, we present tests of our water-optimized functional, that we call vdW-DF-w, showing that it performs very well for a variety of condensed water systems.« less

Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework

NASA Astrophysics Data System (ADS)

Musho, Terence D.; Yasin, Alhassan S.

2018-03-01

This study leverages density functional theory accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66 metal-organic framework (MOF). The MOFs investigated are based on Zr-UiO-66 MOF with three functionalization groups of benzene dicarboxylate (BDC), BDC functionalized with an amino group (BDC + NH_2 ) and a nitro group (BDC + NO_2 ). The design space of this study is bound by UiO-66(M)-R, [M=Zr , Ti, Hf; R=BDC , BDC+NO_2 , BDC+NH_2 ]. The elastic modulus was not found to vary significantly over the structural modification of the design space for either functionalization or inorganic substitution. However, the electron-phonon scattering potential was found to be controllable by up to 30% through controlled inorganic substitution in the metal clusters of the MOF structure. The highest electron mobility was predicted for a UiO-66(Hf_5Zr_1 ) achieving a value of approximately 1.4× 10^{-3} cm^2 /V s. It was determined that functionalization provides a controlled method of modulating the charge density, while inorganic substitution provides a controlled method of modulating the electronic mobility. Within the proposed design space the electrical conductivity was able to be increased by approximately three times the base conductivity through a combination of inorganic substitution and functionalization.

Ab-initio Study of the Electron Mobility in a Functionalized UiO-66 Metal Organic Framework

NASA Astrophysics Data System (ADS)

Musho, Terence D.; Yasin, Alhassan S.

2018-07-01

This study leverages density functional theory accompanied with Boltzmann transport equation approaches to investigate the electronic mobility as a function of inorganic substitution and functionalization in a thermally stable UiO-66 metal-organic framework (MOF). The MOFs investigated are based on Zr-UiO-66 MOF with three functionalization groups of benzene dicarboxylate (BDC), BDC functionalized with an amino group (BDC + NH_2) and a nitro group (BDC + NO_2). The design space of this study is bound by UiO-66(M)-R, [M=Zr, Ti, Hf; R=BDC, BDC+NO_2, BDC+NH_2]. The elastic modulus was not found to vary significantly over the structural modification of the design space for either functionalization or inorganic substitution. However, the electron-phonon scattering potential was found to be controllable by up to 30% through controlled inorganic substitution in the metal clusters of the MOF structure. The highest electron mobility was predicted for a UiO-66(Hf_5Zr_1) achieving a value of approximately 1.4× 10^{-3} cm^2/V s. It was determined that functionalization provides a controlled method of modulating the charge density, while inorganic substitution provides a controlled method of modulating the electronic mobility. Within the proposed design space the electrical conductivity was able to be increased by approximately three times the base conductivity through a combination of inorganic substitution and functionalization.

Surface density of accumulated electrons on walls in contact with a plasma

NASA Technical Reports Server (NTRS)

De, B. R.

1975-01-01

It is shown that the surface density of accumulated electrons on a wall in contact with a plasma can be expressed as a simple function of the Debye shielding distance in the plasma. The result may have applications to problems involving objects immersed in a space plasma.

The correlation function for density perturbations in an expanding universe. III The three-point and predictions of the four-point and higher order correlation functions

NASA Technical Reports Server (NTRS)

Mcclelland, J.; Silk, J.

1978-01-01

Higher-order correlation functions for the large-scale distribution of galaxies in space are investigated. It is demonstrated that the three-point correlation function observed by Peebles and Groth (1975) is not consistent with a distribution of perturbations that at present are randomly distributed in space. The two-point correlation function is shown to be independent of how the perturbations are distributed spatially, and a model of clustered perturbations is developed which incorporates a nonuniform perturbation distribution and which explains the three-point correlation function. A model with hierarchical perturbations incorporating the same nonuniform distribution is also constructed; it is found that this model also explains the three-point correlation function, but predicts different results for the four-point and higher-order correlation functions than does the model with clustered perturbations. It is suggested that the model of hierarchical perturbations might be explained by the single assumption of having density fluctuations or discrete objects all of the same mass randomly placed at some initial epoch.

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

NASA Astrophysics Data System (ADS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-12-01

By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

On extending Kohn-Sham density functionals to systems with fractional number of electrons.

PubMed

Li, Chen; Lu, Jianfeng; Yang, Weitao

2017-06-07

We analyze four ways of formulating the Kohn-Sham (KS) density functionals with a fractional number of electrons, through extending the constrained search space from the Kohn-Sham and the generalized Kohn-Sham (GKS) non-interacting v-representable density domain for integer systems to four different sets of densities for fractional systems. In particular, these density sets are (I) ensemble interacting N-representable densities, (II) ensemble non-interacting N-representable densities, (III) non-interacting densities by the Janak construction, and (IV) non-interacting densities whose composing orbitals satisfy the Aufbau occupation principle. By proving the equivalence of the underlying first order reduced density matrices associated with these densities, we show that sets (I), (II), and (III) are equivalent, and all reduce to the Janak construction. Moreover, for functionals with the ensemble v-representable assumption at the minimizer, (III) reduces to (IV) and thus justifies the previous use of the Aufbau protocol within the (G)KS framework in the study of the ground state of fractional electron systems, as defined in the grand canonical ensemble at zero temperature. By further analyzing the Aufbau solution for different density functional approximations (DFAs) in the (G)KS scheme, we rigorously prove that there can be one and only one fractional occupation for the Hartree Fock functional, while there can be multiple fractional occupations for general DFAs in the presence of degeneracy. This has been confirmed by numerical calculations using the local density approximation as a representative of general DFAs. This work thus clarifies important issues on density functional theory calculations for fractional electron systems.

Comparative atmosphere structure experiment

NASA Technical Reports Server (NTRS)

Sommer, S.

1974-01-01

Atmospheric structure of outer planets as determined by pressure, temperature, and accelerometers is reviewed and results obtained from the PAET earth entry are given. In order to describe atmospheric structure, entry is divided into two regimes, high and low speed. Acceleration is then measured: from these measurements density is determined as a function of time. The equations of motion are integrated to determine velocity, flight path angle, and altitude as a function of time. Density is then determined as a function of altitude from the previous determinations of density and altitude as a function of time. Hydrostatic equilibrium was assumed to determine pressure as a function of altitude. Finally the equation of space applied to determine temperature as a function of altitude, if the mean molecular weight is known. The mean molecular weight is obtained independently from either the low speed experiment or from the composition experiments.

Divergence of perturbation theory in large scale structures

NASA Astrophysics Data System (ADS)

Pajer, Enrico; van der Woude, Drian

2018-05-01

We make progress towards an analytical understanding of the regime of validity of perturbation theory for large scale structures and the nature of some non-perturbative corrections. We restrict ourselves to 1D gravitational collapse, for which exact solutions before shell crossing are known. We review the convergence of perturbation theory for the power spectrum, recently proven by McQuinn and White [1], and extend it to non-Gaussian initial conditions and the bispectrum. In contrast, we prove that perturbation theory diverges for the real space two-point correlation function and for the probability density function (PDF) of the density averaged in cells and all the cumulants derived from it. We attribute these divergences to the statistical averaging intrinsic to cosmological observables, which, even on very large and "perturbative" scales, gives non-vanishing weight to all extreme fluctuations. Finally, we discuss some general properties of non-perturbative effects in real space and Fourier space.

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

PubMed

Poelmans, Ward; Van Raemdonck, Mario; Verstichel, Brecht; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Alcoba, Diego R; Bultinck, Patrick; Van Neck, Dimitri

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Generating log-normal mock catalog of galaxies in redshift space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Agrawal, Aniket; Makiya, Ryu; Saito, Shun

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear biasmore » relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.« less

Action-angle formulation of generalized, orbit-based, fast-ion diagnostic weight functions

NASA Astrophysics Data System (ADS)

Stagner, L.; Heidbrink, W. W.

2017-09-01

Due to the usually complicated and anisotropic nature of the fast-ion distribution function, diagnostic velocity-space weight functions, which indicate the sensitivity of a diagnostic to different fast-ion velocities, are used to facilitate the analysis of experimental data. Additionally, when velocity-space weight functions are discretized, a linear equation relating the fast-ion density and the expected diagnostic signal is formed. In a technique known as velocity-space tomography, many measurements can be combined to create an ill-conditioned system of linear equations that can be solved using various computational methods. However, when velocity-space weight functions (which by definition ignore spatial dependencies) are used, velocity-space tomography is restricted, both by the accuracy of its forward model and also by the availability of spatially overlapping diagnostic measurements. In this work, we extend velocity-space weight functions to a full 6D generalized coordinate system and then show how to reduce them to a 3D orbit-space without loss of generality using an action-angle formulation. Furthermore, we show how diagnostic orbit-weight functions can be used to infer the full fast-ion distribution function, i.e., orbit tomography. In depth derivations of orbit weight functions for the neutron, neutral particle analyzer, and fast-ion D-α diagnostics are also shown.

When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical.

PubMed

Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed

2017-08-01

Joint refinement of X-ray and polarized neutron diffraction data has been carried out in order to determine charge and spin density distributions simultaneously in the nitronyl nitroxide (NN) free radical Nit(SMe)Ph. For comparison purposes, density functional theory (DFT) and complete active-space self-consistent field (CASSCF) theoretical calculations were also performed. Experimentally derived charge and spin densities show significant differences between the two NO groups of the NN function that are not observed from DFT theoretical calculations. On the contrary, CASSCF calculations exhibit the same fine details as observed in spin-resolved joint refinement and a clear asymmetry between the two NO groups.

Consistency criteria for generalized Cuddeford systems

NASA Astrophysics Data System (ADS)

Ciotti, Luca; Morganti, Lucia

2010-01-01

General criteria to check the positivity of the distribution function (phase-space consistency) of stellar systems of assigned density and anisotropy profile are useful starting points in Jeans-based modelling. Here, we substantially extend previous results, and present the inversion formula and the analytical necessary and sufficient conditions for phase-space consistency of the family of multicomponent Cuddeford spherical systems: the distribution function of each density component of these systems is defined as the sum of an arbitrary number of Cuddeford distribution functions with arbitrary values of the anisotropy radius, but identical angular momentum exponent. The radial trend of anisotropy that can be realized by these models is therefore very general. As a surprising byproduct of our study, we found that the `central cusp-anisotropy theorem' (a necessary condition for consistency relating the values of the central density slope and of the anisotropy parameter) holds not only at the centre but also at all radii in consistent multicomponent generalized Cuddeford systems. This last result suggests that the so-called mass-anisotropy degeneracy could be less severe than what is sometimes feared.

High-temperature, high-power-density thermionic energy conversion for space

NASA Technical Reports Server (NTRS)

Morris, J. F.

1977-01-01

Theoretic converter outputs and efficiencies indicate the need to consider thermionic energy conversion (TEC) with greater power densities and higher temperatures within reasonable limits for space missions. Converter-output power density, voltage, and efficiency as functions of current density were determined for 1400-to-2000 K emitters with 725-to-1000 K collectors. The results encourage utilization of TEC with hotter-than-1650 K emitters and greater-than-6W sq cm outputs to attain better efficiencies, greater voltages, and higher waste-heat-rejection temperatures for multihundred-kilowatt space-power applications. For example, 1800 K, 30 A sq cm TEC operation for NEP compared with the 1650 K, 5 A/sq cm case should allow much lower radiation weights, substantially fewer and/or smaller emitter heat pipes, significantly reduced reactor and shield-related weights, many fewer converters and associated current-collecting bus bars, less power conditioning, and lower transmission losses. Integration of these effects should yield considerably reduced NEP specific weights.

High density diffusion-free nanowell arrays.

PubMed

Takulapalli, Bharath R; Qiu, Ji; Magee, D Mitchell; Kahn, Peter; Brunner, Al; Barker, Kristi; Means, Steven; Miersch, Shane; Bian, Xiaofang; Mendoza, Alex; Festa, Fernanda; Syal, Karan; Park, Jin G; LaBaer, Joshua; Wiktor, Peter

2012-08-03

Proteomics aspires to elucidate the functions of all proteins. Protein microarrays provide an important step by enabling high-throughput studies of displayed proteins. However, many functional assays of proteins include untethered intermediates or products, which could frustrate the use of planar arrays at very high densities because of diffusion to neighboring features. The nucleic acid programmable protein array (NAPPA) is a robust in situ synthesis method for producing functional proteins just-in-time, which includes steps with diffusible intermediates. We determined that diffusion of expressed proteins led to cross-binding at neighboring spots at very high densities with reduced interspot spacing. To address this limitation, we have developed an innovative platform using photolithographically etched discrete silicon nanowells and used NAPPA as a test case. This arrested protein diffusion and cross-binding. We present confined high density protein expression and display, as well as functional protein-protein interactions, in 8000 nanowell arrays. This is the highest density of individual proteins in nanovessels demonstrated on a single slide. We further present proof of principle results on ultrahigh density protein arrays capable of up to 24000 nanowells on a single slide.

Density-functional theory based on the electron distribution on the energy coordinate

NASA Astrophysics Data System (ADS)

Takahashi, Hideaki

2018-03-01

We developed an electronic density functional theory utilizing a novel electron distribution n(ɛ) as a basic variable to compute ground state energy of a system. n(ɛ) is obtained by projecting the electron density n({\\boldsymbol{r}}) defined on the space coordinate {\\boldsymbol{r}} onto the energy coordinate ɛ specified with the external potential {\\upsilon }ext}({\\boldsymbol{r}}) of interest. It was demonstrated that the Kohn-Sham equation can also be formulated with the exchange-correlation functional E xc[n(ɛ)] that employs the density n(ɛ) as an argument. It turned out an exchange functional proposed in our preliminary development suffices to describe properly the potential energies of several types of chemical bonds with comparable accuracies to the corresponding functional based on local density approximation. As a remarkable feature of the distribution n(ɛ) it inherently involves the spatially non-local information of the exchange hole at the bond dissociation limit in contrast to conventional approximate functionals. By taking advantage of this property we also developed a prototype of the static correlation functional E sc including no empirical parameters, which showed marked improvements in describing the dissociations of covalent bonds in {{{H}}}2,{{{C}}}2{{{H}}}4 and {CH}}4 molecules.

Forecasting and Hindcasting Waves In and Near the Marginal Ice Zone: Wave Modeling and the ONR Sea State Field Experiment

DTIC Science & Technology

2018-04-12

non-directional) wave spectra, but we consider the energy at high frequencies to be unreliable, so we only use significant waveheight Hs and dominant...spectral density, N=E/s), which is a function of wavenumber or frequency (k or s), direction (θ), space (x,y), and time (t), with spectral density...Elgar 1987). As the spectra are now co-located in time, space , and frequency , the inversion is simply a minimization process for |logVR(6jvH>w(9

Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.

PubMed

Pastore, Mariachiara; Assfeld, Xavier; Mosconi, Edoardo; Monari, Antonio; Etienne, Thibaud

2017-07-14

We report a theoretical study on the analysis of the relaxed one-particle difference density matrix characterizing the passage from the ground to the excited state of a molecular system, as obtained from time-dependent density functional theory. In particular, this work aims at using the physics contained in the so-called Z-vector, which differentiates between unrelaxed and relaxed difference density matrices to analyze excited states' nature. For this purpose, we introduce novel quantum-mechanical quantities, based on the detachment/attachment methodology, for analysing the Z-vector transformation for different molecules and density functional theory functionals. A derivation pathway of these novel descriptors is reported, involving a numerical integration to be performed in the Euclidean space on the density functions. This topological analysis is then applied to two sets of chromophores, and the correlation between the level of theory and the behavior of our descriptors is properly rationalized. In particular, the effect of range-separation on the relaxation amplitude is discussed. The relaxation term is finally shown to be system-specific (for a given level of theory) and independent of the number of electrons (i.e., the relaxation amplitude is not simply the result of a collective phenomenon).

Classical density functional theory and the phase-field crystal method using a rational function to describe the two-body direct correlation function.

PubMed

Pisutha-Arnond, N; Chan, V W L; Iyer, M; Gavini, V; Thornton, K

2013-01-01

We introduce a new approach to represent a two-body direct correlation function (DCF) in order to alleviate the computational demand of classical density functional theory (CDFT) and enhance the predictive capability of the phase-field crystal (PFC) method. The approach utilizes a rational function fit (RFF) to approximate the two-body DCF in Fourier space. We use the RFF to show that short-wavelength contributions of the two-body DCF play an important role in determining the thermodynamic properties of materials. We further show that using the RFF to empirically parametrize the two-body DCF allows us to obtain the thermodynamic properties of solids and liquids that agree with the results of CDFT simulations with the full two-body DCF without incurring significant computational costs. In addition, the RFF can also be used to improve the representation of the two-body DCF in the PFC method. Last, the RFF allows for a real-space reformulation of the CDFT and PFC method, which enables descriptions of nonperiodic systems and the use of nonuniform and adaptive grids.

Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

NASA Astrophysics Data System (ADS)

Zhang, Xing; Carter, Emily A.

2018-01-01

We revisit the static response function-based Kohn-Sham (KS) inversion procedure for determining the KS effective potential that corresponds to a given target electron density within finite atomic orbital basis sets. Instead of expanding the potential in an auxiliary basis set, we directly update the potential in its matrix representation. Through numerical examples, we show that the reconstructed density rapidly converges to the target density. Preliminary results are presented to illustrate the possibility of obtaining a local potential in real space from the optimized potential in its matrix representation. We have further applied this matrix-based KS inversion approach to density functional embedding theory. A proof-of-concept study of a solvated proton transfer reaction demonstrates the method's promise.

Analytic derivation of the next-to-leading order proton structure function F2p(x ,Q2) based on the Laplace transformation

NASA Astrophysics Data System (ADS)

Khanpour, Hamzeh; Mirjalili, Abolfazl; Tehrani, S. Atashbar

2017-03-01

An analytical solution based on the Laplace transformation technique for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution equations is presented at next-to-leading order accuracy in perturbative QCD. This technique is also applied to extract the analytical solution for the proton structure function, F2p(x ,Q2) , in the Laplace s space. We present the results for the separate parton distributions of all parton species, including valence quark densities, the antiquark and strange sea parton distribution functions (PDFs), and the gluon distribution. We successfully compare the obtained parton distribution functions and the proton structure function with the results from GJR08 [Gluck, Jimenez-Delgado, and Reya, Eur. Phys. J. C 53, 355 (2008)], 10.1140/epjc/s10052-007-0462-9 and KKT12 [Khanpour, Khorramian, and Tehrani, J. Phys. G 40, 045002 (2013)], 10.1088/0954-3899/40/4/045002 parametrization models as well as the x -space results using QCDnum code. Our calculations show a very good agreement with the available theoretical models as well as the deep inelastic scattering (DIS) experimental data throughout the small and large values of x . The use of our analytical solution to extract the parton densities and the proton structure function is discussed in detail to justify the analysis method, considering the accuracy and speed of calculations. Overall, the accuracy we obtain from the analytical solution using the inverse Laplace transform technique is found to be better than 1 part in 104 to 105. We also present a detailed QCD analysis of nonsinglet structure functions using all available DIS data to perform global QCD fits. In this regard we employ the Jacobi polynomial approach to convert the results from Laplace s space to Bjorken x space. The extracted valence quark densities are also presented and compared to the JR14, MMHT14, NNPDF, and CJ15 PDFs sets. We evaluate the numerical effects of target mass corrections (TMCs) and higher twist (HT) terms on various structure functions, and compare fits to data with and without these corrections.

Rapid modelling of the redshift-space power spectrum multipoles for a masked density field

NASA Astrophysics Data System (ADS)

Wilson, M. J.; Peacock, J. A.; Taylor, A. N.; de la Torre, S.

2017-01-01

In this work, we reformulate the forward modelling of the redshift-space power spectrum multipole moments for a masked density field, as encountered in galaxy redshift surveys. Exploiting the symmetries of the redshift-space correlation function, we provide a masked-field generalization of the Hankel transform relation between the multipole moments in real and Fourier space. Using this result, we detail how a likelihood analysis requiring computation for a broad range of desired P(k) models may be executed 103-104 times faster than with other common approaches, together with significant gains in spectral resolution. We present a concrete application to the complex angular geometry of the VIMOS Public Extragalactic Redshift Survey PDR-1 release and discuss the validity of this technique for finite-angle surveys.

Dynamical density functional theory analysis of the laning instability in sheared soft matter.

PubMed

Scacchi, A; Archer, A J; Brader, J M

2017-12-01

Using dynamical density functional theory (DDFT) methods we investigate the laning instability of a sheared colloidal suspension. The nonequilibrium ordering at the laning transition is driven by nonaffine particle motion arising from interparticle interactions. Starting from a DDFT which incorporates the nonaffine motion, we perform a linear stability analysis that enables identification of the regions of parameter space where lanes form. We illustrate our general approach by applying it to a simple one-component fluid of soft penetrable particles.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Detection of image structures using the Fisher information and the Rao metric.

PubMed

Maybank, Stephen J

2004-12-01

In many detection problems, the structures to be detected are parameterized by the points of a parameter space. If the conditional probability density function for the measurements is known, then detection can be achieved by sampling the parameter space at a finite number of points and checking each point to see if the corresponding structure is supported by the data. The number of samples and the distances between neighboring samples are calculated using the Rao metric on the parameter space. The Rao metric is obtained from the Fisher information which is, in turn, obtained from the conditional probability density function. An upper bound is obtained for the probability of a false detection. The calculations are simplified in the low noise case by making an asymptotic approximation to the Fisher information. An application to line detection is described. Expressions are obtained for the asymptotic approximation to the Fisher information, the volume of the parameter space, and the number of samples. The time complexity for line detection is estimated. An experimental comparison is made with a Hough transform-based method for detecting lines.

Study on the mapping of dark matter clustering from real space to redshift space

NASA Astrophysics Data System (ADS)

Zheng, Yi; Song, Yong-Seon

2016-08-01

The mapping of dark matter clustering from real space to redshift space introduces the anisotropic property to the measured density power spectrum in redshift space, known as the redshift space distortion effect. The mapping formula is intrinsically non-linear, which is complicated by the higher order polynomials due to indefinite cross correlations between the density and velocity fields, and the Finger-of-God effect due to the randomness of the peculiar velocity field. Whilst the full higher order polynomials remain unknown, the other systematics can be controlled consistently within the same order truncation in the expansion of the mapping formula, as shown in this paper. The systematic due to the unknown non-linear density and velocity fields is removed by separately measuring all terms in the expansion directly using simulations. The uncertainty caused by the velocity randomness is controlled by splitting the FoG term into two pieces, 1) the ``one-point" FoG term being independent of the separation vector between two different points, and 2) the ``correlated" FoG term appearing as an indefinite polynomials which is expanded in the same order as all other perturbative polynomials. Using 100 realizations of simulations, we find that the Gaussian FoG function with only one scale-independent free parameter works quite well, and that our new mapping formulation accurately reproduces the observed 2-dimensional density power spectrum in redshift space at the smallest scales by far, up to k~ 0.2 Mpc-1, considering the resolution of future experiments.

Accurate Exchange-Correlation Energies for the Warm Dense Electron Gas.

PubMed

Malone, Fionn D; Blunt, N S; Brown, Ethan W; Lee, D K K; Spencer, J S; Foulkes, W M C; Shepherd, James J

2016-09-09

The density matrix quantum Monte Carlo (DMQMC) method is used to sample exact-on-average N-body density matrices for uniform electron gas systems of up to 10^{124} matrix elements via a stochastic solution of the Bloch equation. The results of these calculations resolve a current debate over the accuracy of the data used to parametrize finite-temperature density functionals. Exchange-correlation energies calculated using the real-space restricted path-integral formalism and the k-space configuration path-integral formalism disagree by up to ∼10% at certain reduced temperatures T/T_{F}≤0.5 and densities r_{s}≤1. Our calculations confirm the accuracy of the configuration path-integral Monte Carlo results available at high density and bridge the gap to lower densities, providing trustworthy data in the regime typical of planetary interiors and solids subject to laser irradiation. We demonstrate that the DMQMC method can calculate free energies directly and present exact free energies for T/T_{F}≥1 and r_{s}≤2.

Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions.

PubMed

Hoyer, Chad E; Gagliardi, Laura; Truhlar, Donald G

2015-11-05

Time-dependent Kohn-Sham density functional theory (TD-KS-DFT) is useful for calculating electronic excitation spectra of large systems, but the low-energy spectra are often complicated by artificially lowered higher-energy states. This affects even the lowest energy excited states. Here, by calculating the lowest energy spin-conserving excited state for atoms from H to K and for formaldehyde, we show that this problem does not occur in multiconfiguration pair-density functional theory (MC-PDFT). We use the tPBE on-top density functional, which is a translation of the PBE exchange-correlation functional. We compare to a robust multireference method, namely, complete active space second-order perturbation theory (CASPT2), and to TD-KS-DFT with two popular exchange-correlation functionals, PBE and PBE0. We find for atoms that the mean unsigned error (MUE) of MC-PDFT with the tPBE functional improves from 0.42 to 0.40 eV with a double set of diffuse functions, whereas the MUEs for PBE and PBE0 drastically increase from 0.74 to 2.49 eV and from 0.45 to 1.47 eV, respectively.

A space-based climatology of diurnal MLT tidal winds, temperatures and densities from UARS wind measurements

NASA Astrophysics Data System (ADS)

Svoboda, Aaron A.; Forbes, Jeffrey M.; Miyahara, Saburo

2005-11-01

A self-consistent global tidal climatology, useful for comparing and interpreting radar observations from different locations around the globe, is created from space-based Upper Atmosphere Research Satellite (UARS) horizontal wind measurements. The climatology created includes tidal structures for horizontal winds, temperature and relative density, and is constructed by fitting local (in latitude and height) UARS wind data at 95 km to a set of basis functions called Hough mode extensions (HMEs). These basis functions are numerically computed modifications to Hough modes and are globally self-consistent in wind, temperature, and density. We first demonstrate this self-consistency with a proxy data set from the Kyushu University General Circulation Model, and then use a linear weighted superposition of the HMEs obtained from monthly fits to the UARS data to extrapolate the global, multi-variable tidal structure. A brief explanation of the HMEs’ origin is provided as well as information about a public website that has been set up to make the full extrapolated data sets available.

Simplified Computation for Nonparametric Windows Method of Probability Density Function Estimation.

PubMed

Joshi, Niranjan; Kadir, Timor; Brady, Michael

2011-08-01

Recently, Kadir and Brady proposed a method for estimating probability density functions (PDFs) for digital signals which they call the Nonparametric (NP) Windows method. The method involves constructing a continuous space representation of the discrete space and sampled signal by using a suitable interpolation method. NP Windows requires only a small number of observed signal samples to estimate the PDF and is completely data driven. In this short paper, we first develop analytical formulae to obtain the NP Windows PDF estimates for 1D, 2D, and 3D signals, for different interpolation methods. We then show that the original procedure to calculate the PDF estimate can be significantly simplified and made computationally more efficient by a judicious choice of the frame of reference. We have also outlined specific algorithmic details of the procedures enabling quick implementation. Our reformulation of the original concept has directly demonstrated a close link between the NP Windows method and the Kernel Density Estimator.

Scaling relations for a needle-like electron beam plasma from the self-similar behavior in beam propagation

NASA Astrophysics Data System (ADS)

Bai, Xiaoyan; Chen, Chen; Li, Hong; Liu, Wandong; Chen, Wei

2017-10-01

Scaling relations of the main parameters of a needle-like electron beam plasma (EBP) to the initial beam energy, beam current, and discharge pressures are presented. The relations characterize the main features of the plasma in three parameter space and can provide great convenience in plasma design with electron beams. First, starting from the self-similar behavior of electron beam propagation, energy and charge depositions in beam propagation were expressed analytically as functions of the three parameters. Second, according to the complete coupled theoretical model of an EBP and appropriate assumptions, independent equations controlling the density and space charges were derived. Analytical expressions for the density and charges versus functions of energy and charge depositions were obtained. Finally, with the combination of the expressions derived in the above two steps, scaling relations of the density and potential to the three parameters were constructed. Meanwhile, numerical simulations were used to test part of the scaling relations.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goings, Joshua J.; Li, Xiaosong, E-mail: xsli@uw.edu

2016-06-21

One of the challenges of interpreting electronic circular dichroism (ECD) band spectra is that different states may have different rotatory strength signs, determined by their absolute configuration. If the states are closely spaced and opposite in sign, observed transitions may be washed out by nearby states, unlike absorption spectra where transitions are always positive additive. To accurately compute ECD bands, it is necessary to compute a large number of excited states, which may be prohibitively costly if one uses the linear-response time-dependent density functional theory (TDDFT) framework. Here we implement a real-time, atomic-orbital based TDDFT method for computing the entiremore » ECD spectrum simultaneously. The method is advantageous for large systems with a high density of states. In contrast to previous implementations based on real-space grids, the method is variational, independent of nuclear orientation, and does not rely on pseudopotential approximations, making it suitable for computation of chiroptical properties well into the X-ray regime.« less

Death Rates, Psychiatric Commitments, Blood Pressure, and Perceived Crowding as a Function of Institutional Crowding.

ERIC Educational Resources Information Center

Paulus, Paul; And Others

1978-01-01

Emphasis was directed toward three factors: (1) social density; (2) spatial density; and (3) overall institutional population level. In prisons, higher population years yielded higher death rates and higher rates of psychiatric commitments. Blood pressure was higher in more crowded housing. Degree of perceived crowding was related to space per…

Quantum power functional theory for many-body dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmidt, Matthias, E-mail: Matthias.Schmidt@uni-bayreuth.de

2015-11-07

We construct a one-body variational theory for the time evolution of nonrelativistic quantum many-body systems. The position- and time-dependent one-body density, particle current, and time derivative of the current act as three variational fields. The generating (power rate) functional is minimized by the true current time derivative. The corresponding Euler-Lagrange equation, together with the continuity equation for the density, forms a closed set of one-body equations of motion. Space- and time-nonlocal one-body forces are generated by the superadiabatic contribution to the functional. The theory applies to many-electron systems.

Generalized Pauli constraints in reduced density matrix functional theory.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Marques, Miguel A L; Helbig, Nicole

2015-04-21

Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violates the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.

Parametrically coupled fermionic oscillators: Correlation functions and phase-space description

NASA Astrophysics Data System (ADS)

Ghosh, Arnab

2015-01-01

A fermionic analog of a parametric amplifier is used to describe the joint quantum state of the two interacting fermionic modes. Based on a two-mode generalization of the time-dependent density operator, time evolution of the fermionic density operator is determined in terms of its two-mode Wigner and P function. It is shown that the equation of motion of the Wigner function corresponds to a fermionic analog of Liouville's equation. The equilibrium density operator for fermionic fields developed by Cahill and Glauber is thus extended to a dynamical context to show that the mathematical structures of both the correlation functions and the weight factors closely resemble their bosonic counterpart. It has been shown that the fermionic correlation functions are marked by a characteristic upper bound due to Fermi statistics, which can be verified in the matter wave counterpart of photon down-conversion experiments.

Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization.

PubMed

Ren, Jiajun; Yi, Yuanping; Shuai, Zhigang

2016-10-11

We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.

Distribution of cone density, spacing and arrangement in adult healthy retinas with adaptive optics flood illumination

PubMed Central

Gaudric, Alain; Woog, Kelly

2018-01-01

The aim of this article is to analyse cone density, spacing and arrangement using an adaptive optics flood illumination retina camera (rtx1™) on a healthy population. Cone density, cone spacing and packing arrangements were measured on the right retinas of 109 subjects at 2°, 3°, 4°, 5° and 6° of eccentricity along 4 meridians. The effects of eccentricity, meridian, axial length, spherical equivalent, gender and age were evaluated. Cone density decreased on average from 28 884 ± 3 692 cones/mm2, at 2° of eccentricity, to 15 843 ± 1 598 cones/mm2 at 6°. A strong inter-individual variation, especially at 2°, was observed. No important difference of cone density was observed between the nasal and temporal meridians or between the superior and inferior meridians. However, the horizontal and vertical meridians differed by around 14% (T-test, p<0.0001). Cone density, expressed in units of area, decreased as a function of axial length (r2 = 0.60), but remained constant (r2 = 0.05) when cone density is expressed in terms of visual angle supporting the hypothesis that the retina is stretched during the elongation of the eyeball. Gender did not modify the cone distribution. Cone density was slightly modified by age but only at 2°. The older group showed a smaller density (7%). Cone spacing increased from 6,49 ± 0,42 μm to 8,72 ± 0,45 μm respectively between 2° and 6° of eccentricity. The mosaic of the retina is mainly triangularly arranged (i.e. cells with 5 to 7 neighbors) from 2° to 6°. Around half of the cells had 6 neighbors. PMID:29338027

C library for topological study of the electronic charge density.

PubMed

Vega, David; Aray, Yosslen; Rodríguez, Jesús

2012-12-05

The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. Copyright © 2012 Wiley Periodicals, Inc.

Electron dynamics inside a vacuum tube diode through linear differential equations

NASA Astrophysics Data System (ADS)

González, Gabriel; Orozco, Fco. Javier González; Orozco

2014-04-01

In this paper we analyze the motion of charged particles in a vacuum tube diode by solving linear differential equations. Our analysis is based on expressing the volume charge density as a function of the current density and coordinates only, i.e. ρ=ρ(J,z), while in the usual scheme the volume charge density is expressed as a function of the current density and electrostatic potential, i.e. ρ=ρ(J,V). We show that, in the case of slow varying charge density, the space-charge-limited current is reduced up to 50%. Our approach gives the well-known behavior of the classical current density proportional to the three-halves power of the bias potential and inversely proportional to the square of the gap distance between electrodes, and does not require the solution of the nonlinear differential equation normally associated with the Child-Langmuir formulation.

Communication: Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors

NASA Astrophysics Data System (ADS)

Vanfleteren, Diederik; Van Neck, Dimitri; Bultinck, Patrick; Ayers, Paul W.; Waroquier, Michel

2010-12-01

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the electron density) is extended to atomic weight matrices. These are constructed to be orthogonal projection operators on atomic subspaces, which has significant advantages in the interpretation of the bond contributions. In close analogy to the iterative Hirshfeld procedure, self-consistency is built in at the level of atomic charges and occupancies. The method is applied to a test set of about 67 molecules, representing various types of chemical binding. A close correlation is observed between the atomic charges and the Hirshfeld-I atomic charges.

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

PubMed

Kasper, Joseph M; Lestrange, Patrick J; Stetina, Torin F; Li, Xiaosong

2018-04-10

X-ray absorption spectroscopy is a powerful technique to probe local electronic and nuclear structure. There has been extensive theoretical work modeling K-edge spectra from first principles. However, modeling L-edge spectra directly with density functional theory poses a unique challenge requiring further study. Spin-orbit coupling must be included in the model, and a noncollinear density functional theory is required. Using the real-time exact two-component method, we are able to variationally include one-electron spin-orbit coupling terms when calculating the absorption spectrum. The abilities of different basis sets and density functionals to model spectra for both closed- and open-shell systems are investigated using SiCl 4 and three transition metal complexes, TiCl 4 , CrO 2 Cl 2 , and [FeCl 6 ] 3- . Although we are working in the real-time framework, individual molecular orbital transitions can still be recovered by projecting the density onto the ground state molecular orbital space and separating contributions to the time evolving dipole moment.

Corrigendum: First principles calculation of field emission from nanostructures using time-dependent density functional theory: A simplified approach

NASA Astrophysics Data System (ADS)

Tawfik, Sherif A.; El-Sheikh, S. M.; Salem, N. M.

2016-09-01

Recently we have become aware that the description of the quantum wave functions in Sec. 2.1 is incorrect. In the published version of the paper, we have stated that the states are expanded in terms of plane waves. However, the correct description of the quantum states in the context of the real space implementation (using the Octopus code) is that states are represented by discrete points in a real space grid.

[Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis.

PubMed

Gourlaouen, Christophe; Piquemal, Jean-Philip; Parisel, Olivier

2006-05-07

Within the scope of studying the molecular implications of the Pb(2+) cation in environmental and polluting processes, this paper reports Hartree-Fock and density functional theory (B3LYP) four-component relativistic calculations using an all-electron basis set applied to [Pb(H(2)O)](2+) and [Pb(OH)](+), two complexes expected to be found in the terrestrial atmosphere. It is shown that full-relativistic calculations validate the use of scalar relativistic approaches within the framework of density functional theory. [Pb(H(2)O)](2+) is found C(2v) at any level of calculations whereas [Pb(OH)](+) can be found bent or linear depending of the computational methodology used. When C(s) is found the barrier to inversion through the C(infinityv) structure is very low, and can be overcome at high enough temperature, making the molecule floppy. In order to get a better understanding of the bonding occurring between the Pb(2+) cation and the H(2)O and OH(-) ligands, natural bond orbital and atoms-in-molecule calculations have been performed. These approaches are supplemented by a topological analysis of the electron localization function. Finally, the description of these complexes is refined using constrained-space orbital variation complexation energy decompositions.

Dynamic least-squares kernel density modeling of Fokker-Planck equations with application to neural population.

PubMed

Shotorban, Babak

2010-04-01

The dynamic least-squares kernel density (LSQKD) model [C. Pantano and B. Shotorban, Phys. Rev. E 76, 066705 (2007)] is used to solve the Fokker-Planck equations. In this model the probability density function (PDF) is approximated by a linear combination of basis functions with unknown parameters whose governing equations are determined by a global least-squares approximation of the PDF in the phase space. In this work basis functions are set to be Gaussian for which the mean, variance, and covariances are governed by a set of partial differential equations (PDEs) or ordinary differential equations (ODEs) depending on what phase-space variables are approximated by Gaussian functions. Three sample problems of univariate double-well potential, bivariate bistable neurodynamical system [G. Deco and D. Martí, Phys. Rev. E 75, 031913 (2007)], and bivariate Brownian particles in a nonuniform gas are studied. The LSQKD is verified for these problems as its results are compared against the results of the method of characteristics in nondiffusive cases and the stochastic particle method in diffusive cases. For the double-well potential problem it is observed that for low to moderate diffusivity the dynamic LSQKD well predicts the stationary PDF for which there is an exact solution. A similar observation is made for the bistable neurodynamical system. In both these problems least-squares approximation is made on all phase-space variables resulting in a set of ODEs with time as the independent variable for the Gaussian function parameters. In the problem of Brownian particles in a nonuniform gas, this approximation is made only for the particle velocity variable leading to a set of PDEs with time and particle position as independent variables. Solving these PDEs, a very good performance by LSQKD is observed for a wide range of diffusivities.

Thermal Performance of Cryogenic Multilayer Insulation at Various Layer Spacings

NASA Technical Reports Server (NTRS)

Johnson, Wesley Louis

2010-01-01

Multilayer insulation (MLI) has been shown to be the best performing cryogenic insulation system at high vacuum (less that 10 (exp 3) torr), and is widely used on spaceflight vehicles. Over the past 50 years, many investigations into MLI have yielded a general understanding of the many variables that are associated with MLI. MLI has been shown to be a function of variables such as warm boundary temperature, the number of reflector layers, and the spacer material in between reflectors, the interstitial gas pressure and the interstitial gas. Since the conduction between reflectors increases with the thickness of the spacer material, yet the radiation heat transfer is inversely proportional to the number of layers, it stands to reason that the thermal performance of MLI is a function of the number of layers per thickness, or layer density. Empirical equations that were derived based on some of the early tests showed that the conduction term was proportional to the layer density to a power. This power depended on the material combination and was determined by empirical test data. Many authors have graphically shown such optimal layer density, but none have provided any data at such low densities, or any method of determining this density. Keller, Cunnington, and Glassford showed MLI thermal performance as a function of layer density of high layer densities, but they didn't show a minimal layer density or any data below the supposed optimal layer density. However, it was recently discovered that by manipulating the derived empirical equations and taking a derivative with respect to layer density yields a solution for on optimal layer density. Various manufacturers have begun manufacturing MLI at densities below the optimal density. They began this based on the theory that increasing the distance between layers lowered the conductive heat transfer and they had no limitations on volume. By modifying the circumference of these blankets, the layer density can easily be varied. The simplest method of determining the thermal performance of MLI at cryogenic temperature is by boil-off calorimetry. Several blankets were procured and tested at various layer densities at the Cryogenics Test Laboratory at Kennedy Space Center. The densities that the blankets were tested over covered a wide range of layer densities including the analytical minimum. Several of the blankets were tested at the same insulation thickness while changing the layer density (thus a different number of reflector layers). Optimizing the layer density of multilayer insulation systems for heat transfer would remove a layer density from the complex method of designing such insulation systems. Additional testing was performed at various warm boundary temperatures and pressures. The testing and analysis was performed to simplify the analysis of cryogenic thermal insulation systems. This research was funded by the National Aeronautics and Space Administration's Exploration Technology Development Program's Cryogenic Fluid Management Project

Computer enhancement of radiographs

NASA Technical Reports Server (NTRS)

Dekaney, A.; Keane, J.; Desautels, J.

1973-01-01

Examination of three relevant noise processes and the image degradation associated with Marshall Space Flight Center's (MSFC) X-ray/scanning system was conducted for application to computer enhancement of radiographs using MSFC's digital filtering techniques. Graininess of type M, R single coat and R double coat X-ray films was quantified as a function of density level using root-mean-square (RMS) granularity. Quantum mottle (including film grain) was quantified as a function of the above film types, exposure level, specimen material and thickness, and film density using RMS granularity and power spectral density (PSD). For various neutral-density levels the scanning device used in digital conversion of radiographs was examined for noise characteristics which were quantified by RMS granularity and PSD. Image degradation of the entire pre-enhancement system (MG-150 X-ray device; film; and optronics scanner) was measured using edge targets to generate modulation transfer functions (MTF). The four parameters were examined as a function of scanning aperture sizes of approximately 12.5 25 and 50 microns.

Path Integrals for Electronic Densities, Reactivity Indices, and Localization Functions in Quantum Systems

PubMed Central

Putz, Mihai V.

2009-01-01

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr’s quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions – all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems. PMID:20087467

Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems.

PubMed

Putz, Mihai V

2009-11-10

The density matrix theory, the ancestor of density functional theory, provides the immediate framework for Path Integral (PI) development, allowing the canonical density be extended for the many-electronic systems through the density functional closure relationship. Yet, the use of path integral formalism for electronic density prescription presents several advantages: assures the inner quantum mechanical description of the system by parameterized paths; averages the quantum fluctuations; behaves as the propagator for time-space evolution of quantum information; resembles Schrödinger equation; allows quantum statistical description of the system through partition function computing. In this framework, four levels of path integral formalism were presented: the Feynman quantum mechanical, the semiclassical, the Feynman-Kleinert effective classical, and the Fokker-Planck non-equilibrium ones. In each case the density matrix or/and the canonical density were rigorously defined and presented. The practical specializations for quantum free and harmonic motions, for statistical high and low temperature limits, the smearing justification for the Bohr's quantum stability postulate with the paradigmatic Hydrogen atomic excursion, along the quantum chemical calculation of semiclassical electronegativity and hardness, of chemical action and Mulliken electronegativity, as well as by the Markovian generalizations of Becke-Edgecombe electronic focalization functions - all advocate for the reliability of assuming PI formalism of quantum mechanics as a versatile one, suited for analytically and/or computationally modeling of a variety of fundamental physical and chemical reactivity concepts characterizing the (density driving) many-electronic systems.

High Density Diffusion-Free Nanowell Arrays

PubMed Central

Takulapalli, Bharath R; Qiu, Ji; Magee, D. Mitchell; Kahn, Peter; Brunner, Al; Barker, Kristi; Means, Steven; Miersch, Shane; Bian, Xiaofang; Mendoza, Alex; Festa, Fernanda; Syal, Karan; Park, Jin; LaBaer, Joshua; Wiktor, Peter

2012-01-01

Proteomics aspires to elucidate the functions of all proteins. Protein microarrays provide an important step by enabling high-throughput studies of displayed proteins. However, many functional assays of proteins include untethered intermediates or products, which could frustrate the use of planar arrays at very high densities because of diffusion to neighboring features. The nucleic acid programmable protein array (NAPPA), is a robust, in situ synthesis method for producing functional proteins just-in-time, which includes steps with diffusible intermediates. We determined that diffusion of expressed proteins led to cross-binding at neighboring spots at very high densities with reduced inter-spot spacing. To address this limitation, we have developed an innovative platform using photolithographically-etched discrete silicon nanowells and used NAPPA as a test case. This arrested protein diffusion and cross-binding. We present confined high density protein expression and display, as well as functional protein-protein interactions, in 8,000 nanowell arrays. This is the highest density of individual proteins in nano-vessels demonstrated on a single slide. We further present proof of principle results on ultra-high density protein arrays capable of up to 24,000 nanowells on a single slide. PMID:22742968

Reformulated space-charge-limited current model and its application to disordered organic systems

NASA Astrophysics Data System (ADS)

Woellner, Cristiano F.; Freire, José A.

2011-02-01

We have reformulated a traditional model used to describe the current-voltage dependence of low mobility materials sandwiched between planar electrodes by using the quasi-electrochemical potential as the fundamental variable instead of the local electric field or the local charge carrier density. This allows the material density-of-states to enter explicitly in the equations and dispenses with the need to assume a particular type of contact. The diffusion current is included and as a consequence the current-voltage dependence obtained covers, with increasing bias, the diffusion limited current, the space-charge limited current, and the injection limited current regimes. The generalized Einstein relation and the field and density dependent mobility are naturally incorporated into the formalism; these two points being of particular relevance for disordered organic semiconductors. The reformulated model can be applied to any material where the carrier density and the mobility may be written as a function of the quasi-electrochemical potential. We applied it to the textbook example of a nondegenerate, constant mobility material and showed how a single dimensionless parameter determines the form of the I(V) curve. We obtained integral expressions for the carrier density and for the mobility as a function of the quasi-electrochemical potential for a Gaussianly disordered organic material and found the general form of the I(V) curve for such materials over the full range of bias, showing how the energetic disorder alone can give rise, in the space-charge limited current regime, to an I∝Vn dependence with an exponent n larger than 2.

Research reports: 1985 NASA/ASEE Summer Faculty Fellowship Program

NASA Technical Reports Server (NTRS)

Karr, G. R. (Editor); Osborn, T. L. (Editor); Dozier, J. B. (Editor); Freeman, L. M. (Editor)

1986-01-01

A compilation of 40 technical reports on research conducted by participants in the 1985 NASA/ASEE Summer Faculty Fellowship Program at Marshall Space Flight Center (MSFC) is given. Weibull density functions, reliability analysis, directional solidification, space stations, jet stream, fracture mechanics, composite materials, orbital maneuvering vehicles, stellar winds and gamma ray bursts are among the topics discussed.

Efficient mixing scheme for self-consistent all-electron charge density

NASA Astrophysics Data System (ADS)

Shishidou, Tatsuya; Weinert, Michael

2015-03-01

In standard ab initio density-functional theory calculations, the charge density ρ is gradually updated using the ``input'' and ``output'' densities of the current and previous iteration steps. To accelerate the convergence, Pulay mixing has been widely used with great success. It expresses an ``optimal'' input density ρopt and its ``residual'' Ropt by a linear combination of the densities of the iteration sequences. In large-scale metallic systems, however, the long range nature of Coulomb interaction often causes the ``charge sloshing'' phenomenon and significantly impacts the convergence. Two treatments, represented in reciprocal space, are known to suppress the sloshing: (i) the inverse Kerker metric for Pulay optimization and (ii) Kerker-type preconditioning in mixing Ropt. In all-electron methods, where the charge density does not have a converging Fourier representation, treatments equivalent or similar to (i) and (ii) have not been described so far. In this work, we show that, by going through the calculation of Hartree potential, one can accomplish the procedures (i) and (ii) without entering the reciprocal space. Test calculations are done with a FLAPW method.

On the estimation of the current density in space plasmas: Multi- versus single-point techniques

NASA Astrophysics Data System (ADS)

Perri, Silvia; Valentini, Francesco; Sorriso-Valvo, Luca; Reda, Antonio; Malara, Francesco

2017-06-01

Thanks to multi-spacecraft mission, it has recently been possible to directly estimate the current density in space plasmas, by using magnetic field time series from four satellites flying in a quasi perfect tetrahedron configuration. The technique developed, commonly called ;curlometer; permits a good estimation of the current density when the magnetic field time series vary linearly in space. This approximation is generally valid for small spacecraft separation. The recent space missions Cluster and Magnetospheric Multiscale (MMS) have provided high resolution measurements with inter-spacecraft separation up to 100 km and 10 km, respectively. The former scale corresponds to the proton gyroradius/ion skin depth in ;typical; solar wind conditions, while the latter to sub-proton scale. However, some works have highlighted an underestimation of the current density via the curlometer technique with respect to the current computed directly from the velocity distribution functions, measured at sub-proton scales resolution with MMS. In this paper we explore the limit of the curlometer technique studying synthetic data sets associated to a cluster of four artificial satellites allowed to fly in a static turbulent field, spanning a wide range of relative separation. This study tries to address the relative importance of measuring plasma moments at very high resolution from a single spacecraft with respect to the multi-spacecraft missions in the current density evaluation.

A radial sampling strategy for uniform k-space coverage with retrospective respiratory gating in 3D ultrashort-echo-time lung imaging.

PubMed

Park, Jinil; Shin, Taehoon; Yoon, Soon Ho; Goo, Jin Mo; Park, Jang-Yeon

2016-05-01

The purpose of this work was to develop a 3D radial-sampling strategy which maintains uniform k-space sample density after retrospective respiratory gating, and demonstrate its feasibility in free-breathing ultrashort-echo-time lung MRI. A multi-shot, interleaved 3D radial sampling function was designed by segmenting a single-shot trajectory of projection views such that each interleaf samples k-space in an incoherent fashion. An optimal segmentation factor for the interleaved acquisition was derived based on an approximate model of respiratory patterns such that radial interleaves are evenly accepted during the retrospective gating. The optimality of the proposed sampling scheme was tested by numerical simulations and phantom experiments using human respiratory waveforms. Retrospectively, respiratory-gated, free-breathing lung MRI with the proposed sampling strategy was performed in healthy subjects. The simulation yielded the most uniform k-space sample density with the optimal segmentation factor, as evidenced by the smallest standard deviation of the number of neighboring samples as well as minimal side-lobe energy in the point spread function. The optimality of the proposed scheme was also confirmed by minimal image artifacts in phantom images. Human lung images showed that the proposed sampling scheme significantly reduced streak and ring artifacts compared with the conventional retrospective respiratory gating while suppressing motion-related blurring compared with full sampling without respiratory gating. In conclusion, the proposed 3D radial-sampling scheme can effectively suppress the image artifacts due to non-uniform k-space sample density in retrospectively respiratory-gated lung MRI by uniformly distributing gated radial views across the k-space. Copyright © 2016 John Wiley & Sons, Ltd.

Comparisons of thermospheric density data sets and models

NASA Astrophysics Data System (ADS)

Doornbos, Eelco; van Helleputte, Tom; Emmert, John; Drob, Douglas; Bowman, Bruce R.; Pilinski, Marcin

During the past decade, continuous long-term data sets of thermospheric density have become available to researchers. These data sets have been derived from accelerometer measurements made by the CHAMP and GRACE satellites and from Space Surveillance Network (SSN) tracking data and related Two-Line Element (TLE) sets. These data have already resulted in a large number of publications on physical interpretation and improvement of empirical density modelling. This study compares four different density data sets and two empirical density models, for the period 2002-2009. These data sources are the CHAMP (1) and GRACE (2) accelerometer measurements, the long-term database of densities derived from TLE data (3), the High Accuracy Satellite Drag Model (4) run by Air Force Space Command, calibrated using SSN data, and the NRLMSISE-00 (5) and Jacchia-Bowman 2008 (6) empirical models. In describing these data sets and models, specific attention is given to differences in the geo-metrical and aerodynamic satellite modelling, applied in the conversion from drag to density measurements, which are main sources of density biases. The differences in temporal and spa-tial resolution of the density data sources are also described and taken into account. With these aspects in mind, statistics of density comparisons have been computed, both as a function of solar and geomagnetic activity levels, and as a function of latitude and local solar time. These statistics give a detailed view of the relative accuracy of the different data sets and of the biases between them. The differences are analysed with the aim at providing rough error bars on the data and models and pinpointing issues which could receive attention in future iterations of data processing algorithms and in future model development.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Study on the mapping of dark matter clustering from real space to redshift space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Yi; Song, Yong-Seon, E-mail: yizheng@kasi.re.kr, E-mail: ysong@kasi.re.kr

The mapping of dark matter clustering from real space to redshift space introduces the anisotropic property to the measured density power spectrum in redshift space, known as the redshift space distortion effect. The mapping formula is intrinsically non-linear, which is complicated by the higher order polynomials due to indefinite cross correlations between the density and velocity fields, and the Finger-of-God effect due to the randomness of the peculiar velocity field. Whilst the full higher order polynomials remain unknown, the other systematics can be controlled consistently within the same order truncation in the expansion of the mapping formula, as shown inmore » this paper. The systematic due to the unknown non-linear density and velocity fields is removed by separately measuring all terms in the expansion directly using simulations. The uncertainty caused by the velocity randomness is controlled by splitting the FoG term into two pieces, 1) the ''one-point' FoG term being independent of the separation vector between two different points, and 2) the ''correlated' FoG term appearing as an indefinite polynomials which is expanded in the same order as all other perturbative polynomials. Using 100 realizations of simulations, we find that the Gaussian FoG function with only one scale-independent free parameter works quite well, and that our new mapping formulation accurately reproduces the observed 2-dimensional density power spectrum in redshift space at the smallest scales by far, up to k ∼ 0.2 Mpc{sup -1}, considering the resolution of future experiments.« less

Dynamics of entanglement in expanding quantum fields

NASA Astrophysics Data System (ADS)

Berges, Jürgen; Floerchinger, Stefan; Venugopalan, Raju

2018-04-01

We develop a functional real-time approach to computing the entanglement between spatial regions for Gaussian states in quantum field theory. The entanglement entropy is characterized in terms of local correlation functions on space-like Cauchy hypersurfaces. The framework is applied to explore an expanding light cone geometry in the particular case of the Schwinger model for quantum electrodynamics in 1+1 space-time dimensions. We observe that the entanglement entropy becomes extensive in rapidity at early times and that the corresponding local reduced density matrix is a thermal density matrix for excitations around a coherent field with a time dependent temperature. Since the Schwinger model successfully describes many features of multiparticle production in e + e - collisions, our results provide an attractive explanation in this framework for the apparent thermal nature of multiparticle production even in the absence of significant final state scattering.

Trajectory Software With Upper Atmosphere Model

NASA Technical Reports Server (NTRS)

Barrett, Charles

2012-01-01

The Trajectory Software Applications 6.0 for the Dec Alpha platform has an implementation of the Jacchia-Lineberry Upper Atmosphere Density Model used in the Mission Control Center for International Space Station support. Previous trajectory software required an upper atmosphere to support atmosphere drag calculations in the Mission Control Center. The Functional operation will differ depending on the end-use of the module. In general, the calling routine will use function-calling arguments to specify input to the processor. The atmosphere model will then compute and return atmospheric density at the time of interest.

Optical spectrum of proflavine and its ions

NASA Astrophysics Data System (ADS)

Bonaca, A.; Bilalbegović, G.

2010-06-01

Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C13H11N3, 3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The pseudopotential density functional and time-dependent density functional methods are used. We find a good agreement in spectral line positions calculated by two real-time propagation methods and the Lanczos chain method. Spectra of proflavine and its ions show characteristic UV lines which are good candidates for a detection of these molecules in interstellar space and various biological processes.

The effect of plasma density and emitter geometry on space charge limits for field emitter array electron charge emission into a space plasma

NASA Astrophysics Data System (ADS)

Morris, Dave; Gilchrist, Brian; Gallimore, Alec

2001-02-01

Field Emitter Array Cathodes (FEACs) are a new technology being developed for several potential spacecraft electron emission and charge control applications. Instead of a single hot (i.e., high powered) emitter, or a gas dependant plasma contactor, FEAC systems consist of many (hundreds or thousands) of small (micron level) cathode/gate pairs printed on a semiconductor wafer that effect cold field emission at relatively low voltages. Each individual cathode emits only micro-amp level currents, but a functional array is capable of amp/cm2 current densities. It is hoped that thus FEAC offers the possibility of a relatively low-power, simple to integrate, and inexpensive technique for the high level of current emissions that are required for an electrodynamic tether (EDT) propulsion mission. Space charge limits are a significant concern for the EDT application. Vacuum chamber tests and PIC simulations are being performed at the University of Michigan Plasmadynamics and Electric Propulsion Laboratory and Space Physics Research Laboratory to determine the effect of plasma density and emitter geometry on space charge limitations. The results of this work and conclusions to date of how to best mitigate space charge limits will be presented. .

Methylation of zebularine investigated using density functional theory calculations.

PubMed

Selvam, Lalitha; Chen, Fang Fang; Wang, Feng

2011-07-30

Deoxyribonucleic acid (DNA) methylation is an epigenetic phenomenon, which adds methyl groups into DNA. This study reveals methylation of a nucleoside antibiotic drug 1-(β-D-ribofuranosyl)-2-pyrimidinone (zebularine or zeb) with respect to its methylated analog, 1-(β-D-ribofuranosyl)-5-methyl-2-pyrimidinone (d5) using density functional theory calculations in valence electronic space. Very similar infrared spectra suggest that zeb and d5 do not differ by types of the chemical bonds, but distinctly different Raman spectra of the nucleoside pair reveal that the impact caused by methylation of zeb can be significant. Further valence orbital-based information details on valence electronic structural changes caused by methylation of zebularine. Frontier orbitals in momentum space and position space of the molecules respond differently to methylation. Based on the additional methyl electron density concentration in d5, orbitals affected by the methyl moiety are classified into primary and secondary contributors. Primary methyl contributions include MO8 (57a), MO18 (47a), and MO37 (28a) of d5, which concentrates on methyl and the base moieties, suggest certain connection to their Frontier orbitals. The primary and secondary methyl affected orbitals provide useful information on chemical bonding mechanism of the methylation in zebularine. Copyright © 2011 Wiley Periodicals, Inc.

Describing a Strongly Correlated Model System with Density Functional Theory.

PubMed

Kong, Jing; Proynov, Emil; Yu, Jianguo; Pachter, Ruth

2017-07-06

The linear chain of hydrogen atoms, a basic prototype for the transition from a metal to Mott insulator, is studied with a recent density functional theory model functional for nondynamic and strong correlation. The computed cohesive energy curve for the transition agrees well with accurate literature results. The variation of the electronic structure in this transition is characterized with a density functional descriptor that yields the atomic population of effectively localized electrons. These new methods are also applied to the study of the Peierls dimerization of the stretched even-spaced Mott insulator to a chain of H 2 molecules, a different insulator. The transitions among the two insulating states and the metallic state of the hydrogen chain system are depicted in a semiquantitative phase diagram. Overall, we demonstrate the capability of studying strongly correlated materials with a mean-field model at the fundamental level, in contrast to the general pessimistic view on such a feasibility.

Chapman Enskog-maximum entropy method on time-dependent neutron transport equation

NASA Astrophysics Data System (ADS)

Abdou, M. A.

2006-09-01

The time-dependent neutron transport equation in semi and infinite medium with linear anisotropic and Rayleigh scattering is proposed. The problem is solved by means of the flux-limited, Chapman Enskog-maximum entropy for obtaining the solution of the time-dependent neutron transport. The solution gives the neutron distribution density function which is used to compute numerically the radiant energy density E(x,t), net flux F(x,t) and reflectivity Rf. The behaviour of the approximate flux-limited maximum entropy neutron density function are compared with those found by other theories. Numerical calculations for the radiant energy, net flux and reflectivity of the proposed medium are calculated at different time and space.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

NASA Astrophysics Data System (ADS)

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-01

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 1010 choices carved out of a functional space of almost 1040 possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.

Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

PubMed

Johnson, Erin R; Contreras-García, Julia

2011-08-28

We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems. © 2011 American Institute of Physics

Chemical space visualization: transforming multidimensional chemical spaces into similarity-based molecular networks.

PubMed

de la Vega de León, Antonio; Bajorath, Jürgen

2016-09-01

The concept of chemical space is of fundamental relevance for medicinal chemistry and chemical informatics. Multidimensional chemical space representations are coordinate-based. Chemical space networks (CSNs) have been introduced as a coordinate-free representation. A computational approach is presented for the transformation of multidimensional chemical space into CSNs. The design of transformation CSNs (TRANS-CSNs) is based upon a similarity function that directly reflects distance relationships in original multidimensional space. TRANS-CSNs provide an immediate visualization of coordinate-based chemical space and do not require the use of dimensionality reduction techniques. At low network density, TRANS-CSNs are readily interpretable and make it possible to evaluate structure-activity relationship information originating from multidimensional chemical space.

Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy

NASA Astrophysics Data System (ADS)

Oreshonkov, A. S.; Roginskii, E. M.; Krylov, A. S.; Ershov, A. A.; Voronov, V. N.

2018-06-01

Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm‑1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

Functional differentiability in time-dependent quantum mechanics.

PubMed

Penz, Markus; Ruggenthaler, Michael

2015-03-28

In this work, we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave functions, Fréchet differentiability is proven. From this follows an estimate for the difference of two solutions to the time-dependent Schrödinger equation that evolve under the influence of different potentials. Such results can be applied directly to the one-particle density and to bounded operators, and present a rigorous formulation of non-equilibrium linear-response theory where the usual Lehmann representation of the linear-response kernel is not valid. Further, the Fréchet differentiability of the wave function provides a new route towards proving basic properties of time-dependent density-functional theory.

Characterization of Plasma Discharges in a High-Field Magnetic Tandem Mirror

NASA Technical Reports Server (NTRS)

Chang-Diaz, Franklin R.

1998-01-01

High density magnetized plasma discharges in open-ended geometries, like Tandem Mirrors, have a variety of space applications. Chief among them is the production of variable Specific Impulse (I(sub sp)) and variable thrust in a magnetic nozzle. Our research group is pursuing the experimental characterization of such discharges in our high-field facility located at the Advanced Space Propulsion Laboratory (ASPL). These studies focus on identifying plasma stability criteria as functions of density, temperature and magnetic field strength. Plasma heating is accomplished by both Electron and Ion Cyclotron Resonance (ECR and ICR) at frequencies of 2-3 Ghz and 1-30 Mhz respectively, for both Hydrogen and Helium. Electron density and temperature has measured by movable Langmuir probes. Macroscopic plasma stability is being investigated in ongoing research.

Variation in trait trade-offs allows differentiation among predefined plant functional types: implications for predictive ecology.

PubMed

Verheijen, Lieneke M; Aerts, Rien; Bönisch, Gerhard; Kattge, Jens; Van Bodegom, Peter M

2016-01-01

Plant functional types (PFTs) aggregate the variety of plant species into a small number of functionally different classes. We examined to what extent plant traits, which reflect species' functional adaptations, can capture functional differences between predefined PFTs and which traits optimally describe these differences. We applied Gaussian kernel density estimation to determine probability density functions for individual PFTs in an n-dimensional trait space and compared predicted PFTs with observed PFTs. All possible combinations of 1-6 traits from a database with 18 different traits (total of 18 287 species) were tested. A variety of trait sets had approximately similar performance, and 4-5 traits were sufficient to classify up to 85% of the species into PFTs correctly, whereas this was 80% for a bioclimatically defined tree PFT classification. Well-performing trait sets included combinations of correlated traits that are considered functionally redundant within a single plant strategy. This analysis quantitatively demonstrates how structural differences between PFTs are reflected in functional differences described by particular traits. Differentiation between PFTs is possible despite large overlap in plant strategies and traits, showing that PFTs are differently positioned in multidimensional trait space. This study therefore provides the foundation for important applications for predictive ecology. © 2015 The Authors. New Phytologist © 2015 New Phytologist Trust.

Real-Space Multiple-Scattering Theory and Its Applications at Exascale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eisenbach, Markus; Wang, Yang

In recent decades, the ab initio methods based on density functional theory (DFT) (Hohenberg and Kohn 1964, Kohn and Sham 1965) have become a widely used tool in computational materials science, which allows theoretical prediction of physical properties of materials from the first principles and theoretical interpretation of new physical phenomena found in experiments. In the framework of DFT, the original problem that requires solving a quantum mechanical equation for a many-electron system is reduced to a one-electron problem that involves an electron moving in an effective field, while the effective field potential is made up of an electrostatic potential,more » also known as Hartree potential, arising from the electronic and ion charge distribution in space and an exchange–correlation potential, which is a function of the electron density and encapsulates the exchange and correlation effects of the many-electron system. Even though the exact functional form of the exchange-correlation potential is formally unknown, a local density approximation (LDA) or a generalized gradient approximation (GGA) is usually applied so that the calculation of the exchange–correlation potential, as well as the exchange–correlation energy, becomes tractable while a required accuracy is retained. Based on DFT, ab initio electronic structure calculations for a material generally involve a self-consistent process that iterates between two computational tasks: (1) solving an one-electron Schrödinger equation, also known as Kohn–Sham equation, to obtain the electron density and, if needed, the magnetic moment density, and (2) solving the Poisson equation to obtain the electrostatic potential corresponding to the electron density and constructing the effective potential by adding the exchange–correlation potential to the electrostatic potential. This self-consistent process proceeds until a convergence criteria is reached.« less

Fast large scale structure perturbation theory using one-dimensional fast Fourier transforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schmittfull, Marcel; Vlah, Zvonimir; McDonald, Patrick

The usual fluid equations describing the large-scale evolution of mass density in the universe can be written as local in the density, velocity divergence, and velocity potential fields. As a result, the perturbative expansion in small density fluctuations, usually written in terms of convolutions in Fourier space, can be written as a series of products of these fields evaluated at the same location in configuration space. Based on this, we establish a new method to numerically evaluate the 1-loop power spectrum (i.e., Fourier transform of the 2-point correlation function) with one-dimensional fast Fourier transforms. This is exact and a fewmore » orders of magnitude faster than previously used numerical approaches. Numerical results of the new method are in excellent agreement with the standard quadrature integration method. This fast model evaluation can in principle be extended to higher loop order where existing codes become painfully slow. Our approach follows by writing higher order corrections to the 2-point correlation function as, e.g., the correlation between two second-order fields or the correlation between a linear and a third-order field. These are then decomposed into products of correlations of linear fields and derivatives of linear fields. In conclusion, the method can also be viewed as evaluating three-dimensional Fourier space convolutions using products in configuration space, which may also be useful in other contexts where similar integrals appear.« less

Fast large scale structure perturbation theory using one-dimensional fast Fourier transforms

DOE PAGES

Schmittfull, Marcel; Vlah, Zvonimir; McDonald, Patrick

2016-05-01

The usual fluid equations describing the large-scale evolution of mass density in the universe can be written as local in the density, velocity divergence, and velocity potential fields. As a result, the perturbative expansion in small density fluctuations, usually written in terms of convolutions in Fourier space, can be written as a series of products of these fields evaluated at the same location in configuration space. Based on this, we establish a new method to numerically evaluate the 1-loop power spectrum (i.e., Fourier transform of the 2-point correlation function) with one-dimensional fast Fourier transforms. This is exact and a fewmore » orders of magnitude faster than previously used numerical approaches. Numerical results of the new method are in excellent agreement with the standard quadrature integration method. This fast model evaluation can in principle be extended to higher loop order where existing codes become painfully slow. Our approach follows by writing higher order corrections to the 2-point correlation function as, e.g., the correlation between two second-order fields or the correlation between a linear and a third-order field. These are then decomposed into products of correlations of linear fields and derivatives of linear fields. In conclusion, the method can also be viewed as evaluating three-dimensional Fourier space convolutions using products in configuration space, which may also be useful in other contexts where similar integrals appear.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE PAGES

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; ...

2016-05-03

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

PubMed

Hoffmann, Mark R; Helgaker, Trygve

2015-03-05

A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: theory and application to the study of chromium dimer.

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

We present a second-order perturbation theory based on a density matrix renormalization group self-consistent field (DMRG-SCF) reference function. The method reproduces the solution of the complete active space with second-order perturbation theory (CASPT2) when the DMRG reference function is represented by a sufficiently large number of renormalized many-body basis, thereby being named DMRG-CASPT2 method. The DMRG-SCF is able to describe non-dynamical correlation with large active space that is insurmountable to the conventional CASSCF method, while the second-order perturbation theory provides an efficient description of dynamical correlation effects. The capability of our implementation is demonstrated for an application to the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems that require best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets. The DMRG-CASPT2/cc-pwCV5Z calculations were performed with a large (3d double-shell) active space consisting of 28 orbitals. Our approach using large-size DMRG reference addressed the problems of why the dissociation energy is largely overestimated by CASPT2 with the small active space consisting of 12 orbitals (3d4s), and also is oversensitive to the choice of the zeroth-order Hamiltonian. © 2011 American Institute of Physics

The detectability of brown dwarfs - Predictions and uncertainties

NASA Technical Reports Server (NTRS)

Nelson, L. A.; Rappaport, S.; Joss, P. C.

1993-01-01

In order to determine the likelihood for the detection of isolated brown dwarfs in ground-based observations as well as in future spaced-based astronomy missions, and in order to evaluate the significance of any detections that might be made, we must first know the expected surface density of brown dwarfs on the celestial sphere as a function of limiting magnitude, wavelength band, and Galactic latitude. It is the purpose of this paper to provide theoretical estimates of this surface density, as well as the range of uncertainty in these estimates resulting from various theoretical uncertainties. We first present theoretical cooling curves for low-mass stars that we have computed with the latest version of our stellar evolution code. We use our evolutionary results to compute theoretical brown-dwarf luminosity functions for a wide range of assumed initial mass functions and stellar birth rate functions. The luminosity functions, in turn, are utilized to compute theoretical surface density functions for brown dwarfs on the celestial sphere. We find, in particular, that for reasonable theoretical assumptions, the currently available upper bounds on the brown-dwarf surface density are consistent with the possibility that brown dwarfs contribute a substantial fraction of the mass of the Galactic disk.

The radiation belts and ring current: the relationship between Dst and relativistic electron phase space density

NASA Astrophysics Data System (ADS)

Grande, M.; Carter, M.; Perry, C. H.

2002-03-01

We briefly review the radiation belts, before moving on to a more detailed examination of the relationship between the Disturbance Storm Time Index (Dst) and relativistic electron flux. We show that there is a strong correlation between the growth phase of storms, as represented by Dst, and dropouts in electron flux. Recovery is accompanied by growth of the electron flux. We calculate Electron Phase Space Density (PSD) as a function of adiabatic invariants using electron particle mesurements from the Imaging Electron Sensor (IES) and the High Sensitivity Telescope (HIST) on the CEPPAD experiment onboard POLAR. We present the time history of the phase space density through the year 1998 as L-sorted plots and look in detail at the May 98 storm. Comparison with the Tsyganenko 96 magnetic field model prediction for the last closed field line suggests that the loss of electrons may be directly caused by the opening of drift shells.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlah, Zvonimir; Seljak, Uroš; Baldauf, Tobias

We develop a perturbative approach to redshift space distortions (RSD) using the phase space distribution function approach and apply it to the dark matter redshift space power spectrum and its moments. RSD can be written as a sum over density weighted velocity moments correlators, with the lowest order being density, momentum density and stress energy density. We use standard and extended perturbation theory (PT) to determine their auto and cross correlators, comparing them to N-body simulations. We show which of the terms can be modeled well with the standard PT and which need additional terms that include higher order correctionsmore » which cannot be modeled in PT. Most of these additional terms are related to the small scale velocity dispersion effects, the so called finger of god (FoG) effects, which affect some, but not all, of the terms in this expansion, and which can be approximately modeled using a simple physically motivated ansatz such as the halo model. We point out that there are several velocity dispersions that enter into the detailed RSD analysis with very different amplitudes, which can be approximately predicted by the halo model. In contrast to previous models our approach systematically includes all of the terms at a given order in PT and provides a physical interpretation for the small scale dispersion values. We investigate RSD power spectrum as a function of μ, the cosine of the angle between the Fourier mode and line of sight, focusing on the lowest order powers of μ and multipole moments which dominate the observable RSD power spectrum. Overall we find considerable success in modeling many, but not all, of the terms in this expansion. This is similar to the situation in real space, but predicting power spectrum in redshift space is more difficult because of the explicit influence of small scale dispersion type effects in RSD, which extend to very large scales.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiménez, Jose Beltrán; Heisenberg, Lavinia; Olmo, Gonzalo J., E-mail: jose.beltran@uclouvain.be, E-mail: Lavinia.Heisenberg@unige.ch, E-mail: gonzalo.olmo@csic.es

We generalize the ultraviolet sector of gravitation via a Born-Infeld action using lessons from massive gravity. The theory contains all of the elementary symmetric polynomials and is treated in the Palatini formalism. We show how the connection can be solved algebraically to be the Levi-Civita connection of an effective metric. The non-linearity of the algebraic equations yields several branches, one of which always reduces to General Relativity at low curvatures. We explore in detail a minimal version of the theory, for which we study solutions in the presence of a perfect fluid with special attention to the cosmological evolution. Inmore » vacuum we recover Ricci-flat solutions, but also an additional physical solution corresponding to an Einstein space. The existence of two physical branches remains for non-vacuum solutions and, in addition, the branch that connects to the Einstein space in vacuum is not very sensitive to the specific value of the energy density. For the branch that connects to the General Relativity limit we generically find three behaviours for the Hubble function depending on the equation of state of the fluid, namely: either there is a maximum value for the energy density that connects continuously with vacuum, or the energy density can be arbitrarily large but the Hubble function saturates and remains constant at high energy densities, or the energy density is unbounded and the Hubble function grows faster than in General Relativity. The second case is particularly interesting because it could offer an interesting inflationary epoch even in the presence of a dust component. Finally, we discuss the possibility of avoiding certain types of singularities within the minimal model.« less

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4-

NASA Astrophysics Data System (ADS)

Sharma, Prachi; Truhlar, Donald G.; Gagliardi, Laura

2018-03-01

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4.

PubMed

Sharma, Prachi; Truhlar, Donald G; Gagliardi, Laura

2018-03-28

The electronic spectrum of permanganate ions contains various highly multiconfigurational ligand-to-metal charge transfer states and is notorious for being one of the most challenging systems to be treated by quantum-chemical methods. Here we studied the lowest nine vertical excitation energies using restricted active space second-order perturbation theory (RASPT2) and multiconfiguration pair-density functional theory (MC-PDFT) to test and compare these two theories in computing such a challenging spectrum. The results are compared to literature data, including time-dependent density functional theory, completely renormalized equation-of-motion couple-cluster theory with single and double excitations, symmetry-adapted-cluster configuration interaction, and experimental spectra in the gas phase and solution. Our results show that MC-PDFT accurately predicts the spectrum at a significantly reduced cost as compared to RASPT2.

Radical O-O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory.

PubMed

Kurashige, Yuki; Saitow, Masaaki; Chalupský, Jakub; Yanai, Takeshi

2014-06-28

The O-O (oxygen-oxygen) bond formation is widely recognized as a key step of the catalytic reaction of dioxygen evolution from water. Recently, the water oxidation catalyzed by potassium ferrate (K2FeO4) was investigated on the basis of experimental kinetic isotope effect analysis assisted by density functional calculations, revealing the intramolecular oxo-coupling mechanism within a di-iron(vi) intermediate, or diferrate [Sarma et al., J. Am. Chem. Soc., 2012, 134, 15371]. Here, we report a detailed examination of this diferrate-mediated O-O bond formation using scalable multireference electronic structure theory. High-dimensional correlated many-electron wave functions beyond the one-electron picture were computed using the ab initio density matrix renormalization group (DMRG) method along the O-O bond formation pathway. The necessity of using large active space arises from the description of complex electronic interactions and varying redox states both associated with two-center antiferromagnetic multivalent iron-oxo coupling. Dynamic correlation effects on top of the active space DMRG wave functions were additively accounted for by complete active space second-order perturbation (CASPT2) and multireference configuration interaction (MRCI) based methods, which were recently introduced by our group. These multireference methods were capable of handling the double shell effects in the extended active space treatment. The calculations with an active space of 36 electrons in 32 orbitals, which is far over conventional limitation, provide a quantitatively reliable prediction of potential energy profiles and confirmed the viability of the direct oxo coupling. The bonding nature of Fe-O and dual bonding character of O-O are discussed using natural orbitals.

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

2015-01-01

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

Efficient molecular density functional theory using generalized spherical harmonics expansions.

PubMed

Ding, Lu; Levesque, Maximilien; Borgis, Daniel; Belloni, Luc

2017-09-07

We show that generalized spherical harmonics are well suited for representing the space and orientation molecular density in the resolution of the molecular density functional theory. We consider the common system made of a rigid solute of arbitrary complexity immersed in a molecular solvent, both represented by molecules with interacting atomic sites and classical force fields. The molecular solvent density ρ(r,Ω) around the solute is a function of the position r≡(x,y,z) and of the three Euler angles Ω≡(θ,ϕ,ψ) describing the solvent orientation. The standard density functional, equivalent to the hypernetted-chain closure for the solute-solvent correlations in the liquid theory, is minimized with respect to ρ(r,Ω). The up-to-now very expensive angular convolution products are advantageously replaced by simple products between projections onto generalized spherical harmonics. The dramatic gain in speed of resolution enables to explore in a systematic way molecular solutes of up to nanometric sizes in arbitrary solvents and to calculate their solvation free energy and associated microscopic solvent structure in at most a few minutes. We finally illustrate the formalism by tackling the solvation of molecules of various complexities in water.

On the Validity of the Streaming Model for the Redshift-Space Correlation Function in the Linear Regime

NASA Astrophysics Data System (ADS)

Fisher, Karl B.

1995-08-01

The relation between the galaxy correlation functions in real-space and redshift-space is derived in the linear regime by an appropriate averaging of the joint probability distribution of density and velocity. The derivation recovers the familiar linear theory result on large scales but has the advantage of clearly revealing the dependence of the redshift distortions on the underlying peculiar velocity field; streaming motions give rise to distortions of θ(Ω0.6/b) while variations in the anisotropic velocity dispersion yield terms of order θ(Ω1.2/b2). This probabilistic derivation of the redshift-space correlation function is similar in spirit to the derivation of the commonly used "streaming" model, in which the distortions are given by a convolution of the real-space correlation function with a velocity distribution function. The streaming model is often used to model the redshift-space correlation function on small, highly nonlinear, scales. There have been claims in the literature, however, that the streaming model is not valid in the linear regime. Our analysis confirms this claim, but we show that the streaming model can be made consistent with linear theory provided that the model for the streaming has the functional form predicted by linear theory and that the velocity distribution is chosen to be a Gaussian with the correct linear theory dispersion.

A proposed simulation method for directed self-assembly of nanographene

NASA Astrophysics Data System (ADS)

Geraets, J. A.; Baldwin, J. P. C.; Twarock, R.; Hancock, Y.

2017-09-01

A methodology for predictive kinetic self-assembly modeling of bottom-up chemical synthesis of nanographene is proposed. The method maintains physical transparency in using a novel array format to efficiently store molecule information and by using array operations to determine reaction possibilities. Within a minimal model approach, the parameter space for the bond activation energies (i.e. molecule functionalization) at fixed reaction temperature and initial molecule concentrations is explored. Directed self-assembly of nanographene from functionalized tetrabenzanthracene and benzene is studied with regions in the activation energy phase-space showing length-to-width ratio tunability. The degree of defects and reaction reproducibility in the simulations is also determined, with the rate of functionalized benzene addition providing additional control of the dimension and quality of the nanographene. Comparison of the reaction energetics to available density functional theory data suggests the synthesis may be experimentally tenable using aryl-halide cross-coupling and noble metal surface-assisted catalysis. With full access to the intermediate reaction network and with dynamic coupling to density functional theory-informed tight-binding simulation, the method is proposed as a computationally efficient means towards detailed simulation-driven design of new nanographene systems.

Predicting near-ground vortex lifetimes using Weibull density functions

DOT National Transportation Integrated Search

2007-01-08

To mitigate safety hazards posed by near-ground vortex lateral transport, under : instrument flight rules (IFR), parallel runway operations must adopt aircraft spacing : standards that often reduce capacity. Once the phenomenon of lateral transport i...

Local Descriptors of Dynamic and Nondynamic Correlation.

PubMed

Ramos-Cordoba, Eloy; Matito, Eduard

2017-06-13

Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

Invited Paper - Density functional theory: coverage of dynamic and non-dynamic electron correlation effects

NASA Astrophysics Data System (ADS)

Cremer, Dieter

The electron correlation effects covered by density functional theory (DFT) can be assessed qualitatively by comparing DFT densities ρ(r) with suitable reference densities obtained with wavefunction theory (WFT) methods that cover typical electron correlation effects. The analysis of difference densities ρ(DFT)-ρ(WFT) reveals that LDA and GGA exchange (X) functionals mimic non-dynamic correlation effects in an unspecified way. It is shown that these long range correlation effects are caused by the self-interaction error (SIE) of standard X functionals. Self-interaction corrected (SIC) DFT exchange gives, similar to exact exchange, for the bonding region a delocalized exchange hole, and does not cover any correlation effects. Hence, the exchange SIE is responsible for the fact that DFT densities often resemble MP4 or MP2 densities. The correlation functional changes X-only DFT densities in a manner observed when higher order coupling effects between lower order N-electron correlation effects are included. Hybrid functionals lead to changes in the density similar to those caused by SICDFT, which simply reflects the fact that hybrid functionals have been developed to cover part of the SIE and its long range correlation effects in a balanced manner. In the case of spin-unrestricted DFT (UDFT), non-dynamic electron correlation effects enter the calculation both via the X functional and via the wavefunction, which may cause a double-counting of correlation effects. The use of UDFT in the form of permuted orbital and broken-symmetry DFT (PO-UDFT, BS-UDFT) can lead to reasonable descriptions of multireference systems provided certain conditions are fulfilled. More reliable, however, is a combination of DFT and WFT methods, which makes the routine description of multireference systems possible. The development of such methods implies a separation of dynamic and non-dynamic correlation effects. Strategies for accomplishing this goal are discussed in general and tested in practice for CAS (complete active space)-DFT.

Stability and Physical Accuracy Analysis of the Numerical Solutions to Wigner-Poisson Modeling of Resonant Tunneling Diodes

DTIC Science & Technology

2013-03-22

discrete Wigner function is periodic in momentum space. The periodicity follows from the Fourier transform of the density matrix. The inverse...resonant-tunneling diode . The Green function method has been one of alternatives. Another alternative was to utilize the Wigner function . The Wigner ... function approach to the simulation of a resonant-tunneling diode offers many advantages. In the limit of the classical physics the Wigner equation

A stochastic model for photon noise induced by charged particles in multiplier phototubes of the space telescope fine guidance sensors

NASA Technical Reports Server (NTRS)

Howell, L. W.; Kennel, H. F.

1984-01-01

The Space Telescope (ST) is subjected to charged particle strikes in its space environment. ST's onboard fine guidance sensors utilize multiplier phototubes (PMT) for attitude determination. These tubes, when subjected to charged particle strikes, generate spurious photons in the form of Cerenkov radiation and fluorescence which give rise to unwanted disturbances in the pointing of the telescope. A stochastic model for the number of these spurious photons which strike the photocathode of the multiplier phototube which in turn produce the unwanted photon noise are presented. The model is applicable to both galactic cosmic rays and charged particles trapped in the Earth's radiation belts. The model which was programmed allows for easy adaption to a wide range of particles and different parameters for the phototube of the multiplier. The probability density functions for photons noise caused by protons, alpha particles, and carbon nuclei were using thousands of simulated strikes. These distributions are used as part of an overall ST dynamics simulation. The sensitivity of the density function to changes in the window parameters was also investigated.

Stochastic model for photon noise induced by charged particles in multiplier phototubes of the Hubble Space Telescope fine guidance sensors

NASA Technical Reports Server (NTRS)

Howell, L. W.; Kennel, H. F.

1986-01-01

The Space Telescope (ST) is subjected to charged particle strikes in its space environment. ST's onboard fine guidance sensors utilize multiplier phototubes (PMT) for attitude determination. These tubes, when subjected to charged particle strikes, generate spurious photons in the form of Cerenkov radiation and fluorescence which give rise to unwanted disturbances in the pointing of the telescope. A stochastic model for the number of these spurious photons which strike the photocathodes of the multiplier phototube which in turn produce the unwanted photon noise are presented. The model is applicable to both galactic cosmic rays and charged particles trapped in the earth's radiation belts. The model which was programmed allows for easy adaption to a wide range of particles and different parameters for the phototube of the multiplier. The probability density functions for photons noise caused by protons, alpha particles, and carbon nuclei were using thousands of simulated strikes. These distributions are used as part of an overall ST dynamics simulation. The sensitivity of the density function to changes in the window parameters was also investigated.

Dispersion characteristics of anisotropic unmagnetized ultra-relativistic transverse plasma wave with arbitrary electron degeneracy

NASA Astrophysics Data System (ADS)

Sarfraz, M.; Farooq, H.; Abbas, G.; Noureen, S.; Iqbal, Z.; Rasheed, A.

2018-03-01

Thermal momentum space anisotropy is ubiquitous in many astrophysical and laboratory plasma environments. Using Vlasov-Maxwell's model equations, a generalized polarization tensor for a collisionless ultra-relativistic unmagnetized electron plasma is derived. In particular, the tensor is obtained by considering anisotropy in the momentum space. The integral of moments of Fermi-Dirac distribution function in terms of Polylog functions is used for describing the border line plasma systems (T/e TF e ≈1 ) comprising arbitrary electron degeneracy, where Te and TF e, are thermal and Fermi temperatures, respectively. Furthermore, the effects of variation in thermal momentum space anisotropy on the electron equilibrium number density and the spectrum of electromagnetic waves are analyzed.

Joint search and sensor management for geosynchronous satellites

NASA Astrophysics Data System (ADS)

Zatezalo, A.; El-Fallah, A.; Mahler, R.; Mehra, R. K.; Pham, K.

2008-04-01

Joint search and sensor management for space situational awareness presents daunting scientific and practical challenges as it requires a simultaneous search for new, and the catalog update of the current space objects. We demonstrate a new approach to joint search and sensor management by utilizing the Posterior Expected Number of Targets (PENT) as the objective function, an observation model for a space-based EO/IR sensor, and a Probability Hypothesis Density Particle Filter (PHD-PF) tracker. Simulation and results using actual Geosynchronous Satellites are presented.

General solution of a fractional Parker diffusion-convection equation describing the superdiffusive transport of energetic particles

NASA Astrophysics Data System (ADS)

Tawfik, Ashraf M.; Fichtner, Horst; Elhanbaly, A.; Schlickeiser, Reinhard

2018-06-01

Anomalous diffusion models of energetic particles in space plasmas are developed by introducing the fractional Parker diffusion-convection equation. Analytical solution of the space-time fractional equation is obtained by use of the Caputo and Riesz-Feller fractional derivatives with the Laplace-Fourier transforms. The solution is given in terms of the Fox H-function. Profiles of particle densities are illustrated for different values of the space fractional order and the so-called skewness parameter.

Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms.

PubMed

Jensen, Peter Bjerre; Lysgaard, Steen; Quaade, Ulrich J; Vegge, Tejs

2014-09-28

Metal halide ammines have great potential as a future, high-density energy carrier in vehicles. So far known materials, e.g. Mg(NH3)6Cl2 and Sr(NH3)8Cl2, are not suitable for automotive, fuel cell applications, because the release of ammonia is a multi-step reaction, requiring too much heat to be supplied, making the total efficiency lower. Here, we apply density functional theory (DFT) calculations to predict new mixed metal halide ammines with improved storage capacities and the ability to release the stored ammonia in one step, at temperatures suitable for system integration with polymer electrolyte membrane fuel cells (PEMFC). We use genetic algorithms (GAs) to search for materials containing up to three different metals (alkaline-earth, 3d and 4d) and two different halides (Cl, Br and I) - almost 27,000 combinations, and have identified novel mixtures, with significantly improved storage capacities. The size of the search space and the chosen fitness function make it possible to verify that the found candidates are the best possible candidates in the search space, proving that the GA implementation is ideal for this kind of computational materials design, requiring calculations on less than two percent of the candidates to identify the global optimum.

Model of random center vortex lines in continuous 2 +1 -dimensional spacetime

NASA Astrophysics Data System (ADS)

Altarawneh, Derar; Engelhardt, Michael; Höllwieser, Roman

2016-12-01

A picture of confinement in QCD based on a condensate of thick vortices with fluxes in the center of the gauge group (center vortices) is studied. Previous concrete model realizations of this picture utilized a hypercubic space-time scaffolding, which, together with many advantages, also has some disadvantages, e.g., in the treatment of vortex topological charge. In the present work, we explore a center vortex model which does not rely on such a scaffolding. Vortices are represented by closed random lines in continuous 2 +1 -dimensional space-time. These random lines are modeled as being piecewise linear, and an ensemble is generated by Monte Carlo methods. The physical space in which the vortex lines are defined is a torus with periodic boundary conditions. Besides moving, growing, and shrinking of the vortex configurations, also reconnections are allowed. Our ensemble therefore contains not a fixed but a variable number of closed vortex lines. This is expected to be important for realizing the deconfining phase transition. We study both vortex percolation and the potential V (R ) between the quark and antiquark as a function of distance R at different vortex densities, vortex segment lengths, reconnection conditions, and at different temperatures. We find three deconfinement phase transitions, as a function of density, as a function of vortex segment length, and as a function of temperature.

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mardirossian, Narbe; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2015-02-21

A meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional is presented. The functional form is selected from more than 10{sup 10} choices carved out of a functional space of almost 10{sup 40} possibilities. Raw data come from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filtered based onmore » a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

DOE PAGES

Mardirossian, Narbe; Head-Gordon, Martin

2015-02-20

We present a meta-generalized gradient approximation density functional paired with the VV10 nonlocal correlation functional. The functional form is selected from more than 10 10 choices carved out of a functional space of almost 10 40 possibilities. This raw data comes from training a vast number of candidate functional forms on a comprehensive training set of 1095 data points and testing the resulting fits on a comprehensive primary test set of 1153 data points. Functional forms are ranked based on their ability to reproduce the data in both the training and primary test sets with minimum empiricism, and filteredmore » based on a set of physical constraints and an often-overlooked condition of satisfactory numerical precision with medium-sized integration grids. The resulting optimal functional form has 4 linear exchange parameters, 4 linear same-spin correlation parameters, and 4 linear opposite-spin correlation parameters, for a total of 12 fitted parameters. The final density functional, B97M-V, is further assessed on a secondary test set of 212 data points, applied to several large systems including the coronene dimer and water clusters, tested for the accurate prediction of intramolecular and intermolecular geometries, verified to have a readily attainable basis set limit, and checked for grid sensitivity. Compared to existing density functionals, B97M-V is remarkably accurate for non-bonded interactions and very satisfactory for thermochemical quantities such as atomization energies, but inherits the demonstrable limitations of existing local density functionals for barrier heights.« less

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

NASA Astrophysics Data System (ADS)

Sun, Jianwei; Perdew, John P.; Yang, Zenghui; Peng, Haowei

2016-05-01

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin density approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.

Space-time-modulated stochastic processes

NASA Astrophysics Data System (ADS)

Giona, Massimiliano

2017-10-01

Starting from the physical problem associated with the Lorentzian transformation of a Poisson-Kac process in inertial frames, the concept of space-time-modulated stochastic processes is introduced for processes possessing finite propagation velocity. This class of stochastic processes provides a two-way coupling between the stochastic perturbation acting on a physical observable and the evolution of the physical observable itself, which in turn influences the statistical properties of the stochastic perturbation during its evolution. The definition of space-time-modulated processes requires the introduction of two functions: a nonlinear amplitude modulation, controlling the intensity of the stochastic perturbation, and a time-horizon function, which modulates its statistical properties, providing irreducible feedback between the stochastic perturbation and the physical observable influenced by it. The latter property is the peculiar fingerprint of this class of models that makes them suitable for extension to generic curved-space times. Considering Poisson-Kac processes as prototypical examples of stochastic processes possessing finite propagation velocity, the balance equations for the probability density functions associated with their space-time modulations are derived. Several examples highlighting the peculiarities of space-time-modulated processes are thoroughly analyzed.

Distinguishability notion based on Wootters statistical distance: Application to discrete maps

NASA Astrophysics Data System (ADS)

Gomez, Ignacio S.; Portesi, M.; Lamberti, P. W.

2017-08-01

We study the distinguishability notion given by Wootters for states represented by probability density functions. This presents the particularity that it can also be used for defining a statistical distance in chaotic unidimensional maps. Based on that definition, we provide a metric d ¯ for an arbitrary discrete map. Moreover, from d ¯ , we associate a metric space with each invariant density of a given map, which results to be the set of all distinguished points when the number of iterations of the map tends to infinity. Also, we give a characterization of the wandering set of a map in terms of the metric d ¯ , which allows us to identify the dissipative regions in the phase space. We illustrate the results in the case of the logistic and the circle maps numerically and analytically, and we obtain d ¯ and the wandering set for some characteristic values of their parameters. Finally, an extension of the metric space associated for arbitrary probability distributions (not necessarily invariant densities) is given along with some consequences. The statistical properties of distributions given by histograms are characterized in terms of the cardinal of the associated metric space. For two conjugate variables, the uncertainty principle is expressed in terms of the diameters of the associated metric space with those variables.

Massively parallel GPU-accelerated minimization of classical density functional theory

NASA Astrophysics Data System (ADS)

Stopper, Daniel; Roth, Roland

2017-08-01

In this paper, we discuss the ability to numerically minimize the grand potential of hard disks in two-dimensional and of hard spheres in three-dimensional space within the framework of classical density functional and fundamental measure theory on modern graphics cards. Our main finding is that a massively parallel minimization leads to an enormous performance gain in comparison to standard sequential minimization schemes. Furthermore, the results indicate that in complex multi-dimensional situations, a heavy parallel minimization of the grand potential seems to be mandatory in order to reach a reasonable balance between accuracy and computational cost.

Probability and Quantum Paradigms: the Interplay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kracklauer, A. F.

Since the introduction of Born's interpretation of quantum wave functions as yielding the probability density of presence, Quantum Theory and Probability have lived in a troubled symbiosis. Problems arise with this interpretation because quantum probabilities exhibit features alien to usual probabilities, namely non Boolean structure and non positive-definite phase space probability densities. This has inspired research into both elaborate formulations of Probability Theory and alternate interpretations for wave functions. Herein the latter tactic is taken and a suggested variant interpretation of wave functions based on photo detection physics proposed, and some empirical consequences are considered. Although incomplete in a fewmore » details, this variant is appealing in its reliance on well tested concepts and technology.« less

Probability and Quantum Paradigms: the Interplay

NASA Astrophysics Data System (ADS)

Kracklauer, A. F.

2007-12-01

Since the introduction of Born's interpretation of quantum wave functions as yielding the probability density of presence, Quantum Theory and Probability have lived in a troubled symbiosis. Problems arise with this interpretation because quantum probabilities exhibit features alien to usual probabilities, namely non Boolean structure and non positive-definite phase space probability densities. This has inspired research into both elaborate formulations of Probability Theory and alternate interpretations for wave functions. Herein the latter tactic is taken and a suggested variant interpretation of wave functions based on photo detection physics proposed, and some empirical consequences are considered. Although incomplete in a few details, this variant is appealing in its reliance on well tested concepts and technology.

Sampling strategies for subsampled segmented EPI PRF thermometry in MR guided high intensity focused ultrasound

PubMed Central

Odéen, Henrik; Todd, Nick; Diakite, Mahamadou; Minalga, Emilee; Payne, Allison; Parker, Dennis L.

2014-01-01

Purpose: To investigate k-space subsampling strategies to achieve fast, large field-of-view (FOV) temperature monitoring using segmented echo planar imaging (EPI) proton resonance frequency shift thermometry for MR guided high intensity focused ultrasound (MRgHIFU) applications. Methods: Five different k-space sampling approaches were investigated, varying sample spacing (equally vs nonequally spaced within the echo train), sampling density (variable sampling density in zero, one, and two dimensions), and utilizing sequential or centric sampling. Three of the schemes utilized sequential sampling with the sampling density varied in zero, one, and two dimensions, to investigate sampling the k-space center more frequently. Two of the schemes utilized centric sampling to acquire the k-space center with a longer echo time for improved phase measurements, and vary the sampling density in zero and two dimensions, respectively. Phantom experiments and a theoretical point spread function analysis were performed to investigate their performance. Variable density sampling in zero and two dimensions was also implemented in a non-EPI GRE pulse sequence for comparison. All subsampled data were reconstructed with a previously described temporally constrained reconstruction (TCR) algorithm. Results: The accuracy of each sampling strategy in measuring the temperature rise in the HIFU focal spot was measured in terms of the root-mean-square-error (RMSE) compared to fully sampled “truth.” For the schemes utilizing sequential sampling, the accuracy was found to improve with the dimensionality of the variable density sampling, giving values of 0.65 °C, 0.49 °C, and 0.35 °C for density variation in zero, one, and two dimensions, respectively. The schemes utilizing centric sampling were found to underestimate the temperature rise, with RMSE values of 1.05 °C and 1.31 °C, for variable density sampling in zero and two dimensions, respectively. Similar subsampling schemes with variable density sampling implemented in zero and two dimensions in a non-EPI GRE pulse sequence both resulted in accurate temperature measurements (RMSE of 0.70 °C and 0.63 °C, respectively). With sequential sampling in the described EPI implementation, temperature monitoring over a 192 × 144 × 135 mm3 FOV with a temporal resolution of 3.6 s was achieved, while keeping the RMSE compared to fully sampled “truth” below 0.35 °C. Conclusions: When segmented EPI readouts are used in conjunction with k-space subsampling for MR thermometry applications, sampling schemes with sequential sampling, with or without variable density sampling, obtain accurate phase and temperature measurements when using a TCR reconstruction algorithm. Improved temperature measurement accuracy can be achieved with variable density sampling. Centric sampling leads to phase bias, resulting in temperature underestimations. PMID:25186406

Cosine-Gaussian Schell-model sources.

PubMed

Mei, Zhangrong; Korotkova, Olga

2013-07-15

We introduce a new class of partially coherent sources of Schell type with cosine-Gaussian spectral degree of coherence and confirm that such sources are physically genuine. Further, we derive the expression for the cross-spectral density function of a beam generated by the novel source propagating in free space and analyze the evolution of the spectral density and the spectral degree of coherence. It is shown that at sufficiently large distances from the source the degree of coherence of the propagating beam assumes Gaussian shape while the spectral density takes on the dark-hollow profile.

Autographic theme extraction

USGS Publications Warehouse

Edson, D.; Colvocoresses, Alden P.

1973-01-01

Remote-sensor images, including aerial and space photographs, are generally recorded on film, where the differences in density create the image of the scene. With panchromatic and multiband systems the density differences are recorded in shades of gray. On color or color infrared film, with the emulsion containing dyes sensitive to different wavelengths, a color image is created by a combination of color densities. The colors, however, can be separated by filtering or other techniques, and the color image reduced to monochromatic images in which each of the separated bands is recorded as a function of the gray scale.

Impact of Pancreatic Rat Islet Density on Cell Survival during Hypoxia

PubMed Central

Rodriguez-Brotons, A.; Bietiger, W.; Peronet, C.; Magisson, J.; Sookhareea, C.; Langlois, A.; Mura, C.; Jeandidier, N.; Pinget, M.; Sigrist, S.; Maillard, E.

2016-01-01

In bioartificial pancreases (BP), the number of islets needed to restore normoglycaemia in the diabetic patient is critical. However, the confinement of a high quantity of islets in a limited space may impact islet survival, particularly in regard to the low oxygen partial pressure (PO2) in such environments. The aim of the present study was to evaluate the impact of islet number in a confined space under hypoxia on cell survival. Rat islets were seeded at three different concentrations (150, 300, and 600 Islet Equivalents (IEQ)/cm2) and cultured in normal atmospheric pressure (160 mmHg) as well as hypoxic conditions (15 mmHg) for 24 hours. Cell viability, function, hypoxia-induced changes in gene expression, and cytokine secretion were then assessed. Notably, hypoxia appeared to induce a decrease in viability and increasing islet density exacerbated the observed increase in cellular apoptosis as well as the loss of function. These changes were also associated with an increase in inflammatory gene transcription. Taken together, these data indicate that when a high number of islets are confined to a small space under hypoxia, cell viability and function are significantly impacted. Thus, in order to improve islet survival in this environment during transplantation, oxygenation is of critical importance. PMID:26824040

Functional Connectivity among Spikes in Low Dimensional Space during Working Memory Task in Rat

PubMed Central

Tian, Xin

2014-01-01

Working memory (WM) is critically important in cognitive tasks. The functional connectivity has been a powerful tool for understanding the mechanism underlying the information processing during WM tasks. The aim of this study is to investigate how to effectively characterize the dynamic variations of the functional connectivity in low dimensional space among the principal components (PCs) which were extracted from the instantaneous firing rate series. Spikes were obtained from medial prefrontal cortex (mPFC) of rats with implanted microelectrode array and then transformed into continuous series via instantaneous firing rate method. Granger causality method is proposed to study the functional connectivity. Then three scalar metrics were applied to identify the changes of the reduced dimensionality functional network during working memory tasks: functional connectivity (GC), global efficiency (E) and casual density (CD). As a comparison, GC, E and CD were also calculated to describe the functional connectivity in the original space. The results showed that these network characteristics dynamically changed during the correct WM tasks. The measure values increased to maximum, and then decreased both in the original and in the reduced dimensionality. Besides, the feature values of the reduced dimensionality were significantly higher during the WM tasks than they were in the original space. These findings suggested that functional connectivity among the spikes varied dynamically during the WM tasks and could be described effectively in the low dimensional space. PMID:24658291

Estimating effective data density in a satellite retrieval or an objective analysis

NASA Technical Reports Server (NTRS)

Purser, R. J.; Huang, H.-L.

1993-01-01

An attempt is made to formulate consistent objective definitions of the concept of 'effective data density' applicable both in the context of satellite soundings and more generally in objective data analysis. The definitions based upon various forms of Backus-Gilbert 'spread' functions are found to be seriously misleading in satellite soundings where the model resolution function (expressing the sensitivity of retrieval or analysis to changes in the background error) features sidelobes. Instead, estimates derived by smoothing the trace components of the model resolution function are proposed. The new estimates are found to be more reliable and informative in simulated satellite retrieval problems and, for the special case of uniformly spaced perfect observations, agree exactly with their actual density. The new estimates integrate to the 'degrees of freedom for signal', a diagnostic that is invariant to changes of units or coordinates used.

Structure determination and characterization of two rare-earth molybdenum borate compounds: LnMoBO(6) (Ln = La, Ce).

PubMed

Zhao, Dan; Cheng, Wen-Dan; Zhang, Hao; Hang, Shu-Ping; Fang, Ming

2008-07-28

The structural, optical, and electronic properties of two rare-earth molybdenum borate compounds, LnMoBO(6) (Ln = La, Ce), have been investigated by means of single-crystal X-ray diffraction, elemental analyses, and spectral measurements, as well as calculations of energy band structures, density of states, and optical response functions by the density functional method. The title compounds, which crystallize in monoclinic space group P2(1)/c, possess a similar network of interconnected [Ce(2)(MoO(4))(2)](2+) chains and [BO(2)](-) wavy chains. Novel 1D molybdenum oxide chains are contained in their three-dimensional (3D) networks. The calculated results of crystal energy band structure by the density functional theory (DFT) method show that the solid-state compound LaMoBO(6) is a semiconductor with indirect band gaps.

The Hubbard Dimer: A Complete DFT Solution to a Many-Body Problem

NASA Astrophysics Data System (ADS)

Smith, Justin; Carrascal, Diego; Ferrer, Jaime; Burke, Kieron

2015-03-01

In this work we explain the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site asymmetric Hubbard model. We discuss the connection between the lattice and real-space and how this is a simple model for stretched H2. We can solve this elementary example analytically, and with that we can illuminate the underlying logic and aims of DFT. While the many-body solution is analytic, the density functional is given only implicitly. We overcome this difficulty by creating a highly accurate parameterization of the exact function. We use this parameterization to perform benchmark calculations of correlation kinetic energy, the adiabatic connection, etc. We also test Hartree-Fock and the Bethe Ansatz Local Density Approximation. We also discuss and illustrate the derivative discontinuity in the exchange-correlation energy and the infamous gap problem in DFT. DGE-1321846, DE-FG02-08ER46496.

(?) The Air Force Geophysics Laboratory: Aeronomy, aerospace instrumentation, space physics, meteorology, terrestrial sciences and optical physics

NASA Astrophysics Data System (ADS)

McGinty, A. B.

1982-04-01

Contents: The Air Force Geophysics Laboratory; Aeronomy Division--Upper Atmosphere Composition, Middle Atmosphere Effects, Atmospheric UV Radiation, Satellite Accelerometer Density Measurement, Theoretical Density Studies, Chemical Transport Models, Turbulence and Forcing Functions, Atmospheric Ion Chemistry, Energy Budget Campaign, Kwajalein Reference Atmospheres, 1979, Satellite Studies of the Neutral Atmosphere, Satellite Studies of the Ionosphere, Aerospace Instrumentation Division--Sounding Rocket Program, Satellite Support, Rocket and Satellite Instrumentation; Space Physics Division--Solar Research, Solar Radio Research, Environmental Effects on Space Systems, Solar Proton Event Studies, Defense Meteorological Satellite Program, Ionospheric Effects Research, Spacecraft Charging Technology; Meteorology Division--Cloud Physics, Ground-Based Remote-Sensing Techniques, Mesoscale Observing and Forecasting, Design Climatology, Aircraft Icing Program, Atmospheric Dynamics; Terrestrial Sciences Division--Geodesy and Gravity, Geokinetics; Optical Physics Division--Atmospheric Transmission, Remote Sensing, INfrared Background; and Appendices.

Semiclassical propagation: Hilbert space vs. Wigner representation

NASA Astrophysics Data System (ADS)

Gottwald, Fabian; Ivanov, Sergei D.

2018-03-01

A unified viewpoint on the van Vleck and Herman-Kluk propagators in Hilbert space and their recently developed counterparts in Wigner representation is presented. Based on this viewpoint, the Wigner Herman-Kluk propagator is conceptually the most general one. Nonetheless, the respective semiclassical expressions for expectation values in terms of the density matrix and the Wigner function are mathematically proven here to coincide. The only remaining difference is a mere technical flexibility of the Wigner version in choosing the Gaussians' width for the underlying coherent states beyond minimal uncertainty. This flexibility is investigated numerically on prototypical potentials and it turns out to provide neither qualitative nor quantitative improvements. Given the aforementioned generality, utilizing the Wigner representation for semiclassical propagation thus leads to the same performance as employing the respective most-developed (Hilbert-space) methods for the density matrix.

Maximum entropy perception-action space: a Bayesian model of eye movement selection

NASA Astrophysics Data System (ADS)

Colas, Francis; Bessière, Pierre; Girard, Benoît

2011-03-01

In this article, we investigate the issue of the selection of eye movements in a free-eye Multiple Object Tracking task. We propose a Bayesian model of retinotopic maps with a complex logarithmic mapping. This model is structured in two parts: a representation of the visual scene, and a decision model based on the representation. We compare different decision models based on different features of the representation and we show that taking into account uncertainty helps predict the eye movements of subjects recorded in a psychophysics experiment. Finally, based on experimental data, we postulate that the complex logarithmic mapping has a functional relevance, as the density of objects in this space in more uniform than expected. This may indicate that the representation space and control strategies are such that the object density is of maximum entropy.

Infrared lessons for ultraviolet gravity: the case of massive gravity and Born-Infeld

NASA Astrophysics Data System (ADS)

Beltrán Jiménez, Jose; Heisenberg, Lavinia; Olmo, Gonzalo J.

2014-11-01

We generalize the ultraviolet sector of gravitation via a Born-Infeld action using lessons from massive gravity. The theory contains all of the elementary symmetric polynomials and is treated in the Palatini formalism. We show how the connection can be solved algebraically to be the Levi-Civita connection of an effective metric. The non-linearity of the algebraic equations yields several branches, one of which always reduces to General Relativity at low curvatures. We explore in detail a minimal version of the theory, for which we study solutions in the presence of a perfect fluid with special attention to the cosmological evolution. In vacuum we recover Ricci-flat solutions, but also an additional physical solution corresponding to an Einstein space. The existence of two physical branches remains for non-vacuum solutions and, in addition, the branch that connects to the Einstein space in vacuum is not very sensitive to the specific value of the energy density. For the branch that connects to the General Relativity limit we generically find three behaviours for the Hubble function depending on the equation of state of the fluid, namely: either there is a maximum value for the energy density that connects continuously with vacuum, or the energy density can be arbitrarily large but the Hubble function saturates and remains constant at high energy densities, or the energy density is unbounded and the Hubble function grows faster than in General Relativity. The second case is particularly interesting because it could offer an interesting inflationary epoch even in the presence of a dust component. Finally, we discuss the possibility of avoiding certain types of singularities within the minimal model.

Development of an image analysis system to monitor the retention of residual cytoplasm by human spermatozoa: correlation with biochemical markers of the cytoplasmic space, oxidative stress, and sperm function.

PubMed

Gomez, E; Buckingham, D W; Brindle, J; Lanzafame, F; Irvine, D S; Aitken, R J

1996-01-01

A method has been developed for quantifying the residual cytoplasm present in the midpiece of human spermatozoa, based upon the imaging of NADH oxidoreductase activity. This procedure used NADH and nitroblue tetrazolium as electron donor and acceptor, respectively, and resulted in the discrete staining of the entire midpiece area, including the residual cytoplasm. Image analysis techniques were then used to generate binary images of the midpiece, from which objective measurements of this cellular domain could be undertaken. Such data were found to be highly correlated with biochemical markers of the cytoplasmic space, such as creatine kinase (CK) and glucose-6-phosphate dehydrogenase (G-6-PDH), in sperm populations depleted of detectable leukocyte contamination. Morphometric analysis of the sperm midpiece was also found to reflect semen quality in that it predicted the proportion of the ejaculate that would be recovered from the high-density region of Percoll gradients and was negatively correlated with the movement and morphology of the spermatozoa in semen. Variation in the retention of excess residual cytoplasm was also associated with differences in the functional competence of washed sperm preparations, both within and between ejaculates. Thus, within-ejaculate comparisons of high- and low-density sperm subpopulations revealed a relative disruption of sperm function in the low-density fraction. This disruption was associated with the presence of excess residual cytoplasm in the midpiece, high concentrations of cytoplasmic enzymes, and the enhanced-generation reactive oxygen species (ROS). Functional differences between individual high-density Percoll preparations were also negatively correlated with the area of the midpiece and the corresponding capacity of the spermatozoa to generate ROS. These findings suggest that one of the factors involved in the etiology of defective sperm function is the incomplete extrusion of germ cell cytoplasm during spermiogenesis as a consequence of which the spermatozoa experience a loss of function associated with the induction of oxidative stress.

Response of space shuttle insulation panels to acoustic noise pressure

NASA Technical Reports Server (NTRS)

Vaicaitis, R.

1976-01-01

The response of reusable space shuttle insulation panels to random acoustic pressure fields are studied. The basic analytical approach in formulating the governing equations of motion uses a Rayleigh-Ritz technique. The input pressure field is modeled as a stationary Gaussian random process for which the cross-spectral density function is known empirically from experimental measurements. The response calculations are performed in both frequency and time domain.

Axial deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator Basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perez, R. Navarro; Schunck, N.; Lasseri, R.

2017-03-09

HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the nuclear energy Density Functional Theory (DFT), where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton densities. In HFBTHO, the energy density derives either from the zero-range Dkyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear superfluidity is treated at the Hartree-Fock-Bogoliubov (HFB) approximation, and axial-symmetry of the nuclear shape is assumed. This version is the 3rd release ofmore » the program; the two previous versions were published in Computer Physics Communications [1,2]. The previous version was released at LLNL under GPL 3 Open Source License and was given release code LLNL-CODE-573953.« less

Universal series induced by approximate identities and some relevant applications

PubMed Central

Nestoridis, Vassili; Schmutzhard, Sebastian; Stefanopoulos, Vangelis

2011-01-01

We prove the existence of series ∑anψn, whose coefficients (an) are in ∩p>1ℓp and whose terms (ψn) are translates by rational vectors in Rd of a family of approximations to the identity, having the property that the partial sums are dense in various spaces of functions such as Wiener’s algebra W(C0,ℓ1), Cb(Rd), C0(Rd), Lp(Rd), for every p∈[1,∞), and the space of measurable functions. Applying this theory to particular situations, we establish approximations by such series to solutions of the heat and Laplace equations as well as to probability density functions. PMID:28298658

Evolution of the Blue and Far-Infrared Galaxy Luminosity Functions

NASA Technical Reports Server (NTRS)

Lonsdale, Carol J.; Chokshi, Arati

1993-01-01

The space density of blue-selected galaxies at moderate redshifts is determined here directly by deriving the luminosity function. Evidence is found for density evolution for moderate luminosity galaxies at a rate of (1+z) exp delta, with a best fit of delta + 4 +/- 2, between the current epoch and Z greater than about 0.1. At M(b) less than -22 evidence is found for about 0.5-1.5 mag of luminosity evolution in addition to the density evolution, corresponding to an evolutionary rate of about (1+z) exp gamma, with gamma = 0.5-2.5, but a redshift of about 0.4. Assuming a steeper faint end slope of alpha = -1.3 similar to that observed in the Virgo cluster, could explain the data with a luminosity evolution rate of gamma = 1-2, without need for any density evolution. Acceptable fits are found by comparing composite density and luminosity evolution models to faint IRAS 60 micron source counts, implying that the blue and far-IR evolutionary rates may be similar.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

Density-based Energy Decomposition Analysis for Intermolecular Interactions with Variationally Determined Intermediate State Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Q.; Ayers, P.W.; Zhang, Y.

2009-10-28

The first purely density-based energy decomposition analysis (EDA) for intermolecular binding is developed within the density functional theory. The most important feature of this scheme is to variationally determine the frozen density energy, based on a constrained search formalism and implemented with the Wu-Yang algorithm [Q. Wu and W. Yang, J. Chem. Phys. 118, 2498 (2003) ]. This variational process dispenses with the Heitler-London antisymmetrization of wave functions used in most previous methods and calculates the electrostatic and Pauli repulsion energies together without any distortion of the frozen density, an important fact that enables a clean separation of these twomore » terms from the relaxation (i.e., polarization and charge transfer) terms. The new EDA also employs the constrained density functional theory approach [Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 24502 (2005)] to separate out charge transfer effects. Because the charge transfer energy is based on the density flow in real space, it has a small basis set dependence. Applications of this decomposition to hydrogen bonding in the water dimer and the formamide dimer show that the frozen density energy dominates the binding in these systems, consistent with the noncovalent nature of the interactions. A more detailed examination reveals how the interplay of electrostatics and the Pauli repulsion determines the distance and angular dependence of these hydrogen bonds.« less

Development of a multi-space constrained density functional theory approach and its application to graphene-based vertical transistors

NASA Astrophysics Data System (ADS)

Kim, Han Seul; Kim, Yong-Hoon

We have been developing a multi-space-constrained density functional theory approach for the first-principles calculations of nano-scale junctions subjected to non-equilibrium conditions and charge transport through them. In this presentation, we apply the method to vertically-stacked graphene/hexagonal boron nitride (hBN)/graphene Van der Waals heterostructures in the context of tunneling transistor applications. Bias-dependent changes in energy level alignment, wavefunction hybridization, and current are extracted. In particular, we compare quantum transport properties of single-layer (graphene) and infinite (graphite) electrode limits on the same ground, which is not possible within the traditional non-equilibrium Green function formalism. The effects of point defects within hBN on the current-voltage characteristics will be also discussed. Global Frontier Program (2013M3A6B1078881), Nano-Material Technology Development Programs (2016M3A7B4024133, 2016M3A7B4909944, and 2012M3A7B4049888), and Pioneer Program (2016M3C1A3906149) of the National Research Foundation.

Collision-induced light scattering in a thin xenon layer between graphite slabs - MD study.

PubMed

Dawid, A; Górny, K; Wojcieszyk, D; Dendzik, Z; Gburski, Z

2014-08-14

The collision-induced light scattering many-body correlation functions and their spectra in thin xenon layer located between two parallel graphite slabs have been investigated by molecular dynamics computer simulations. The results have been obtained at three different distances (densities) between graphite slabs. Our simulations show the increased intensity of the interaction-induced light scattering spectra at low frequencies for xenon atoms in confined space, in comparison to the bulk xenon sample. Moreover, we show substantial dependence of the interaction-induced light scattering correlation functions of xenon on the distances between graphite slabs. The dynamics of xenon atoms in a confined space was also investigated by calculating the mean square displacement functions and related diffusion coefficients. The structural property of confined xenon layer was studied by calculating the density profile, perpendicular to the graphite slabs. Building of a fluid phase of xenon in the innermost part of the slot was observed. The nonlinear dependence of xenon diffusion coefficient on the separation distance between graphite slabs has been found. Copyright © 2014. Published by Elsevier B.V.

Impact-generated dust clouds around planetary satellites: asymmetry effects

NASA Astrophysics Data System (ADS)

Sremčević, Miodrag; Krivov, Alexander V.; Spahn, Frank

2003-06-01

In a companion paper (Krivov et al., Impact-generated dust clouds around planetary satellites: spherically symmetric case, Planet. Space. Sci. 2003, 51, 251-269) an analytic model of an impact-generated, steady-state, spherically symmetric dust cloud around an atmosphereless planetary satellite (or planet - Mercury, Pluto) has been developed. This paper lifts the assumption of spherical symmetry and focuses on the asymmetry effects that result from the motion of the parent body through an isotropic field of impactors. As in the spherically symmetric case, we first consider the dust production from the surface and then derive a general phase-space distribution function of the ensemble of ejected dust motes. All quantities of interest, such as particle number densities and fluxes, can be obtained by integrating this phase-space distribution function. As an example, we calculate an asymmetric distribution of dust number density in a cloud. It is found that the deviation from the symmetric case can be accurately described by a cosine function of the colatitude measured from the apex of the satellite motion. This property of the asymmetry is rather robust. It is shown that even an extremely asymmetric dust production at the surface, when nearly all dust is ejected from the leading hemisphere, turns rapidly into the cosine modulation of the number density at distances larger than a few satellite radii. The amplitude of the modulation depends on the ratio of the moon orbital velocity to the speed of impactors and on the initial angular distribution of the ejecta. Furthermore, regardless of the functional form of the initial angular distribution, the number density distribution of the dust cloud is only sensitive to the mean ejecta angle. When the mean angle is small - ejection close to the normal of the surface - the initial dust production asymmetry remains persistent even far from the satellite, but when this angle is larger than about 45°, the asymmetry coefficient drops very rapidly with the increasing distance. The dependence of the asymmetric number density on other parameters is very weak. On the whole, our results provide necessary theoretical guidelines for a dedicated quest of asymmetries in the dust detector data, both those obtained by the Galileo dust detector around the Galilean satellites of Jupiter and those expected from the Cassini dust experiment around outer Saturnian moons.

Projected quasiparticle theory for molecular electronic structure

NASA Astrophysics Data System (ADS)

Scuseria, Gustavo E.; Jiménez-Hoyos, Carlos A.; Henderson, Thomas M.; Samanta, Kousik; Ellis, Jason K.

2011-09-01

We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately broken and restored in a self-consistent variation-after-projection approach. We show that the resulting method yields a comprehensive black-box treatment of static correlations with effective one-electron (mean-field) computational cost. The ensuing wave function is of multireference character and permeates the entire Hilbert space of the problem. The energy expression is different from regular HFB theory but remains a functional of an independent quasiparticle density matrix. All reduced density matrices are expressible as an integration of transition density matrices over a gauge grid. We present several proof-of-principle examples demonstrating the compelling power of projected quasiparticle theory for quantum chemistry.

Evidence of codon usage in the nearest neighbor spacing distribution of bases in bacterial genomes

NASA Astrophysics Data System (ADS)

Higareda, M. F.; Geiger, O.; Mendoza, L.; Méndez-Sánchez, R. A.

2012-02-01

Statistical analysis of whole genomic sequences usually assumes a homogeneous nucleotide density throughout the genome, an assumption that has been proved incorrect for several organisms since the nucleotide density is only locally homogeneous. To avoid giving a single numerical value to this variable property, we propose the use of spectral statistics, which characterizes the density of nucleotides as a function of its position in the genome. We show that the cumulative density of bases in bacterial genomes can be separated into an average (or secular) plus a fluctuating part. Bacterial genomes can be divided into two groups according to the qualitative description of their secular part: linear and piecewise linear. These two groups of genomes show different properties when their nucleotide spacing distribution is studied. In order to analyze genomes having a variable nucleotide density, statistically, the use of unfolding is necessary, i.e., to get a separation between the secular part and the fluctuations. The unfolding allows an adequate comparison with the statistical properties of other genomes. With this methodology, four genomes were analyzed Burkholderia, Bacillus, Clostridium and Corynebacterium. Interestingly, the nearest neighbor spacing distributions or detrended distance distributions are very similar for species within the same genus but they are very different for species from different genera. This difference can be attributed to the difference in the codon usage.

The concept of temperature in space plasmas

NASA Astrophysics Data System (ADS)

Livadiotis, G.

2017-12-01

Independently of the initial distribution function, once the system is thermalized, its particles are stabilized into a specific distribution function parametrized by a temperature. Classical particle systems in thermal equilibrium have their phase-space distribution stabilized into a Maxwell-Boltzmann function. In contrast, space plasmas are particle systems frequently described by stationary states out of thermal equilibrium, namely, their distribution is stabilized into a function that is typically described by kappa distributions. The temperature is well-defined for systems at thermal equilibrium or stationary states described by kappa distributions. This is based on the equivalence of the two fundamental definitions of temperature, that is (i) the kinetic definition of Maxwell (1866) and (ii) the thermodynamic definition of Clausius (1862). This equivalence holds either for Maxwellians or kappa distributions, leading also to the equipartition theorem. The temperature and kappa index (together with density) are globally independent parameters characterizing the kappa distribution. While there is no equation of state or any universal relation connecting these parameters, various local relations may exist along the streamlines of space plasmas. Observations revealed several types of such local relations among plasma thermal parameters.

Suprathermal O(+) and H(+) ion behavior during the March 22, 1979 (CDAW 6), substorms

NASA Technical Reports Server (NTRS)

Ipavich, F. M.; Galvin, A. B.; Gloeckler, G.; Scholer, M.; Hovestadt, D.; Klecker, B.

1985-01-01

The present investigation has the objective to report on the behavior of energetic (approximately 130 keV) O(+) ions in the earth's plasma sheet, taking into account observations by the ISEE 1 spacecraft during a magnetically active time interval encompassing two major substorms on March 22, 1979. Attention is also given to suprathermal H(+) and He(++) ions. ISEE 1 plasma sheet observations of the proton and alpha particle phase space densities as a function of energy per charge during the time interval 0933-1000 UT on March 22, 1979 are considered along with the proton phase space density versus energy in the energy interval approximately 10 to 70 keV for the selected time periods 0933-1000 UT (presubstorm) and 1230-1243 UT (recovery phase) during the 1055 substorm on March 22, 1979. A table listing the proton energy density for presubstorm and recovery periods is also provided.

Space-Time Characterization of Laser Plasma Interactions in the Warm Dense Matter Regime

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cao, L F; Uschmann, I; Forster, E

2008-04-30

Laser plasma interaction experiments have been performed using a fs Titanium Sapphire laser. Plasmas have been generated from planar PMMA targets using single laser pulses with 3.3 mJ pulse energy, 50 fs pulse duration at 800 nm wavelength. The electron density distributions of the plasmas in different delay times have been characterized by means of Nomarski Interferometry. Experimental data were compared with hydrodynamic simulation. First results to characterize the plasma density and temperature as a function of space and time are obtained. This work aims to generate plasmas in the warm dense matter (WDM) regime at near solid-density in anmore » ultra-fast laser target interaction process. Plasmas under these conditions can serve as targets to develop x-ray Thomson scattering as a plasma diagnostic tool, e.g., using the VUV free-electron laser (FLASH) at DESY Hamburg.« less

Area deficits and the Bel–Robinson tensor

NASA Astrophysics Data System (ADS)

Jacobson, Ted; Senovilla, José M. M.; Speranza, Antony J.

2018-04-01

The first law of causal diamonds relates the area deficit of a small ball relative to flat space to the matter energy density it contains. At second order in the Riemann normal coordinate expansion, this energy density should receive contributions from the gravitational field itself. In this work, we study the second-order area deficit of the ball in the absence of matter and analyze its relation to possible notions of gravitational energy. In the small ball limit, a reasonable expectation for any proposed gravitational energy functional is that it evaluate to the Bel–Robinson energy density W in vacuum spacetimes. A direct calculation of the area deficit reveals a result that is not simply proportional to W. We discuss how the deviation from W is related to ambiguities in defining the shape of the ball in curved space, and provide several proposals for fixing these shape ambiguities.

Monte Carlo method for computing density of states and quench probability of potential energy and enthalpy landscapes.

PubMed

Mauro, John C; Loucks, Roger J; Balakrishnan, Jitendra; Raghavan, Srikanth

2007-05-21

The thermodynamics and kinetics of a many-body system can be described in terms of a potential energy landscape in multidimensional configuration space. The partition function of such a landscape can be written in terms of a density of states, which can be computed using a variety of Monte Carlo techniques. In this paper, a new self-consistent Monte Carlo method for computing density of states is described that uses importance sampling and a multiplicative update factor to achieve rapid convergence. The technique is then applied to compute the equilibrium quench probability of the various inherent structures (minima) in the landscape. The quench probability depends on both the potential energy of the inherent structure and the volume of its corresponding basin in configuration space. Finally, the methodology is extended to the isothermal-isobaric ensemble in order to compute inherent structure quench probabilities in an enthalpy landscape.

Flush-mounted probe diagnostics for argon glow discharge plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Liang, E-mail: xld02345@mail.ustc.edu.cn; Cao, Jinxiang; Liu, Yu

2014-09-15

A comparison is made between plasma parameters measured by a flush-mounted probe (FP) and a cylindrical probe (CP) in argon glow discharge plasma. Parameters compared include the space potential, the plasma density, and the effective electron temperature. It is found that the ion density determined by the FP agrees well with the electron density determined by the CP in the quasi-neutral plasma to better than 10%. Moreover, the space potential and effective electron temperature calculated from electron energy distribution function measured by the FP is consistent with that measured by the CP over the operated discharge current and pressure ranges.more » These results present the FP can be used as a reliable diagnostic tool in the stable laboratory plasma and also be anticipated to be applied in other complicated plasmas, such as tokamaks, the region of boundary-layer, and so on.« less

Energy Dissipation of Rayleigh Waves due to Absorption Along the Path by the Use of Finite Element Method

DTIC Science & Technology

1979-07-31

3 x 3 t Strain vector a ij,j Space derivative of the stress tensor Fi Force vector per unit volume o Density x CHAPTER III F Total force K Stiffness...matrix 6Vector displacements M Mass matrix B Space operating matrix DO Matrix moduli 2 x 3 DZ Operating matrix in Z direction N Matrix of shape...dissipating medium the deformation of a solid is a function of time, temperature and space . Creep phenomenon is a deformation process in which there is

Peripheral transverse densities of the baryon octet from chiral effective field theory and dispersion analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alarcón, J. M.; Hiller Blin, A. N.; Vicente Vacas, M. J.

2017-05-08

The baryon electromagnetic form factors are expressed in terms of two-dimensional densities describing the distribution of charge and magnetization in transverse space at fixed light-front time. In this paper, we calculate the transverse densities of the spin-1/2 flavor-octet baryons at peripheral distances b=O(Mmore » $$-1\\atop{π}$$) using methods of relativistic chiral effective field theory (χ EFT) and dispersion analysis. The densities are represented as dispersive integrals over the imaginary parts of the form factors in the timelike region (spectral functions). The isovector spectral functions on the two-pion cut t > 4 M$$2\\atop{π}$$ are calculated using relativistic χEFT including octet and decuplet baryons. The χEFT calculations are extended into the ρ meson mass region using an N/D method that incorporates the pion electromagnetic form factor data. The isoscalar spectral functions are modeled by vector meson poles. We compute the peripheral charge and magnetization densities in the octet baryon states, estimate the uncertainties, and determine the quark flavor decomposition. Finally, the approach can be extended to baryon form factors of other operators and the moments of generalized parton distributions.« less

A new time dependent density functional algorithm for large systems and plasmons in metal clusters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baseggio, Oscar; Fronzoni, Giovanna; Stener, Mauro, E-mail: stener@univ.trieste.it

2015-07-14

A new algorithm to solve the Time Dependent Density Functional Theory (TDDFT) equations in the space of the density fitting auxiliary basis set has been developed and implemented. The method extracts the spectrum from the imaginary part of the polarizability at any given photon energy, avoiding the bottleneck of Davidson diagonalization. The original idea which made the present scheme very efficient consists in the simplification of the double sum over occupied-virtual pairs in the definition of the dielectric susceptibility, allowing an easy calculation of such matrix as a linear combination of constant matrices with photon energy dependent coefficients. The methodmore » has been applied to very different systems in nature and size (from H{sub 2} to [Au{sub 147}]{sup −}). In all cases, the maximum deviations found for the excitation energies with respect to the Amsterdam density functional code are below 0.2 eV. The new algorithm has the merit not only to calculate the spectrum at whichever photon energy but also to allow a deep analysis of the results, in terms of transition contribution maps, Jacob plasmon scaling factor, and induced density analysis, which have been all implemented.« less

Spacing distribution functions for the one-dimensional point-island model with irreversible attachment

NASA Astrophysics Data System (ADS)

González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.

2011-07-01

We study the configurational structure of the point-island model for epitaxial growth in one dimension. In particular, we calculate the island gap and capture zone distributions. Our model is based on an approximate description of nucleation inside the gaps. Nucleation is described by the joint probability density pnXY(x,y), which represents the probability density to have nucleation at position x within a gap of size y. Our proposed functional form for pnXY(x,y) describes excellently the statistical behavior of the system. We compare our analytical model with extensive numerical simulations. Our model retains the most relevant physical properties of the system.

Eulerian Mapping Closure Approach for Probability Density Function of Concentration in Shear Flows

NASA Technical Reports Server (NTRS)

He, Guowei; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The Eulerian mapping closure approach is developed for uncertainty propagation in computational fluid mechanics. The approach is used to study the Probability Density Function (PDF) for the concentration of species advected by a random shear flow. An analytical argument shows that fluctuation of the concentration field at one point in space is non-Gaussian and exhibits stretched exponential form. An Eulerian mapping approach provides an appropriate approximation to both convection and diffusion terms and leads to a closed mapping equation. The results obtained describe the evolution of the initial Gaussian field, which is in agreement with direct numerical simulations.

Self-similar crack-generation effects in the fracture process in brittle materials

NASA Astrophysics Data System (ADS)

Hilarov, V. L.

1998-07-01

Using acoustic-emission data banks we have computed time and space correlation functions for the purpose of investigation of crack-propagation self-similarity during the fracture process in brittle materials. It is shown that the whole fracture process may be represented as a two-stage process. In the first stage, the crack propagation is uniform and uncorrelated in space, having a time spectral density of the white-noise type and a correlation fractal dimension approximately equal to that of 3D Euclidean space. In the second stage, this fractal dimension decreases significantly, reaching the value of 2.2-2.4, characteristic for the fracture surfaces, while the time spectral density exhibits a significant low-frequency increase becoming of 0965-0393/6/4/002/img1-noise type. The resulting fractal shows no multifractal behaviour, appearing to be a single fractal.

Theoretical calculations of high-pressure phases of NiF2: An ab initio constant-pressure study

NASA Astrophysics Data System (ADS)

Kürkçü, Cihan; Merdan, Ziya; Öztürk, Hülya

2016-12-01

We have studied the structural properties of the antiferromagnetic NiF2 tetragonal structure with P42/ mnm symmetry using density functional theory (DFT) under rapid hydrostatic pressure up to 400 GPa. For the exchange correlation energy we used the local density approximation (LDA) of Ceperley and Alder (CA). Two phase transformations are successfully observed through the simulations. The structures of XF2-type compounds crystallize in rutile-type structure. NiF2 undergoes phase transformations from the tetragonal rutile-type structure with space group P42/ mnm to orthorhombic CaCl2-type structure with space group Pnnm and from this orthorhombic phase to monoclinic structure with space group C2/ m at 152 GPa and 360 GPa, respectively. These phase changes are also studied by total energy and enthalpy calculations. According to these calculations, we perdict these phase transformations at about 1.85 and 30 GPa.

Redshift space clustering of galaxies and cold dark matter model

NASA Technical Reports Server (NTRS)

Bahcall, Neta A.; Cen, Renyue; Gramann, Mirt

1993-01-01

The distorting effect of peculiar velocities on the power speturm and correlation function of IRAS and optical galaxies is studied. The observed redshift space power spectra and correlation functions of IRAS and optical the galaxies over the entire range of scales are directly compared with the corresponding redshift space distributions using large-scale computer simulations of cold dark matter (CDM) models in order to study the distortion effect of peculiar velocities on the power spectrum and correlation function of the galaxies. It is found that the observed power spectrum of IRAS and optical galaxies is consistent with the spectrum of an Omega = 1 CDM model. The problems that such a model currently faces may be related more to the high value of Omega in the model than to the shape of the spectrum. A low-density CDM model is also investigated and found to be consistent with the data.

Walkability and walking for transport: characterizing the built environment using space syntax.

PubMed

Koohsari, Mohammad Javad; Owen, Neville; Cerin, Ester; Giles-Corti, Billie; Sugiyama, Takemi

2016-11-24

Neighborhood walkability has been shown to be associated with walking behavior. However, the availability of geographical data necessary to construct it remains a limitation. Building on the concept of space syntax, we propose an alternative walkability index, space syntax walkability (SSW). This study examined associations of the full walkability index and SSW with walking for transport (WT). Data were collected in 2003-2004 from 2544 adults living in 154 Census Collection Districts (CCD) in Adelaide, Australia. Participants reported past week WT frequency. Full walkability (consisting of net residential density, intersection density, land use mix, and net retail area ratio) and SSW (consisting of gross population density and a space syntax measure of street integration) were calculated for each CCD using geographic information systems and space syntax software. Generalized linear models with negative binomial variance and logarithmic link functions were employed to examine the associations of each walkability index with WT frequency, adjusting for socio-demographic variables. Two walkability indices were closely correlated (ρ = 0.76, p < 0.01). The associations of full walkability and SSW with WT frequency were positive, with regression coefficients of 1.12 (95% CI: 1.08, 1.17) and 1.14 (95% CI: 1.10, 1.19), respectively. SSW employs readily-available geographic data, yet is comparable to full walkability in its association with WT. The concept and methods of space syntax provide a novel approach to further understanding how urban design influences walking behaviors.

Emission current from a single micropoint of explosive emission cathode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Ping; Science and Technology on High Power Microwave Laboratory, Northwest Institute of Nuclear Technology, Xi'an 710024; Sun, Jun

Explosive emission cathodes (EECs) are widely used due to their large current. There has been much research on the explosive electron emission mechanism demonstrating that a current density of 10{sup 8}–10{sup 9 }A/cm{sup 2} is necessary for a micropoint to explode in several nanoseconds and the micropoint size is in micron-scale according to the observation of the cathode surface. This paper, however, makes an effort to research the current density and the micropoint size in another way which considers the space charge screening effect. Our model demonstrates that the relativistic effect is insignificant for the micropoint emission due to the smallmore » size of the micropoint and uncovers that the micron-scale size is an intrinsic demand for the micropoint to reach a space charge limited current density of 10{sup 8}–10{sup 9 }A/cm{sup 2}. Meanwhile, our analysis shows that as the voltage increases, the micropoint emission will turn from a field limited state to a space charge limited state, which makes the steady-state micropoint current density independent of the cathode work function and much less dependent on the electric field and the field enhancement factor than that predicted by the Fowler-Nordheim formula.« less

Sampling strategies for subsampled segmented EPI PRF thermometry in MR guided high intensity focused ultrasound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Odéen, Henrik, E-mail: h.odeen@gmail.com; Diakite, Mahamadou; Todd, Nick

2014-09-15

Purpose: To investigate k-space subsampling strategies to achieve fast, large field-of-view (FOV) temperature monitoring using segmented echo planar imaging (EPI) proton resonance frequency shift thermometry for MR guided high intensity focused ultrasound (MRgHIFU) applications. Methods: Five different k-space sampling approaches were investigated, varying sample spacing (equally vs nonequally spaced within the echo train), sampling density (variable sampling density in zero, one, and two dimensions), and utilizing sequential or centric sampling. Three of the schemes utilized sequential sampling with the sampling density varied in zero, one, and two dimensions, to investigate sampling the k-space center more frequently. Two of the schemesmore » utilized centric sampling to acquire the k-space center with a longer echo time for improved phase measurements, and vary the sampling density in zero and two dimensions, respectively. Phantom experiments and a theoretical point spread function analysis were performed to investigate their performance. Variable density sampling in zero and two dimensions was also implemented in a non-EPI GRE pulse sequence for comparison. All subsampled data were reconstructed with a previously described temporally constrained reconstruction (TCR) algorithm. Results: The accuracy of each sampling strategy in measuring the temperature rise in the HIFU focal spot was measured in terms of the root-mean-square-error (RMSE) compared to fully sampled “truth.” For the schemes utilizing sequential sampling, the accuracy was found to improve with the dimensionality of the variable density sampling, giving values of 0.65 °C, 0.49 °C, and 0.35 °C for density variation in zero, one, and two dimensions, respectively. The schemes utilizing centric sampling were found to underestimate the temperature rise, with RMSE values of 1.05 °C and 1.31 °C, for variable density sampling in zero and two dimensions, respectively. Similar subsampling schemes with variable density sampling implemented in zero and two dimensions in a non-EPI GRE pulse sequence both resulted in accurate temperature measurements (RMSE of 0.70 °C and 0.63 °C, respectively). With sequential sampling in the described EPI implementation, temperature monitoring over a 192 × 144 × 135 mm{sup 3} FOV with a temporal resolution of 3.6 s was achieved, while keeping the RMSE compared to fully sampled “truth” below 0.35 °C. Conclusions: When segmented EPI readouts are used in conjunction with k-space subsampling for MR thermometry applications, sampling schemes with sequential sampling, with or without variable density sampling, obtain accurate phase and temperature measurements when using a TCR reconstruction algorithm. Improved temperature measurement accuracy can be achieved with variable density sampling. Centric sampling leads to phase bias, resulting in temperature underestimations.« less

On the asymptotic improvement of supervised learning by utilizing additional unlabeled samples - Normal mixture density case

NASA Technical Reports Server (NTRS)

Shahshahani, Behzad M.; Landgrebe, David A.

1992-01-01

The effect of additional unlabeled samples in improving the supervised learning process is studied in this paper. Three learning processes. supervised, unsupervised, and combined supervised-unsupervised, are compared by studying the asymptotic behavior of the estimates obtained under each process. Upper and lower bounds on the asymptotic covariance matrices are derived. It is shown that under a normal mixture density assumption for the probability density function of the feature space, the combined supervised-unsupervised learning is always superior to the supervised learning in achieving better estimates. Experimental results are provided to verify the theoretical concepts.

Cardiovascular function and basics of physiology in microgravity.

PubMed

Aubert, André E; Beckers, Frank; Verheyden, Bart

2005-04-01

Space exploration is a dream of mankind. However, this intriguing environment is not without risks. Life, and the human body, has developed all over evolution in the constant presence of gravity, especially from the moment on when living creatures left the ocean. When this gravitational force is no longer acting on the body, drastic changes occur. Some of these changes occur immediately, others progress only slowly. In the past 40 years of human space flight (first orbital flight by Yuri Gagarin on 12 April, 1961) several hazards for the human body have been identified. Bone mineral density is lost, muscle atrophy and cardiovascular deconditioning occur; pulmonary function, fluid regulating systems of the body, the sensory and the balance system are all disturbed by the lack of gravity. These changes in human physiology have to be reversed again when astronauts return to earth. This can cause adaptation problems, especially after long-duration space flights. Also the reaction of human physiology to radiation in space poses a huge risk at this moment. In this review the accent will be on cardiovascular function in space: how normal function is modified to reach a new equilibrium in space after short- and long-duration exposure to microgravity. In order to make long-duration space flight possible the mechanisms of this physiological adaptation must be understood to full extent. Only with this knowledge, effective countermeasures can be developed.

Non-Fickian dispersion of groundwater age

PubMed Central

Engdahl, Nicholas B.; Ginn, Timothy R.; Fogg, Graham E.

2014-01-01

We expand the governing equation of groundwater age to account for non-Fickian dispersive fluxes using continuous random walks. Groundwater age is included as an additional (fifth) dimension on which the volumetric mass density of water is distributed and we follow the classical random walk derivation now in five dimensions. The general solution of the random walk recovers the previous conventional model of age when the low order moments of the transition density functions remain finite at their limits and describes non-Fickian age distributions when the transition densities diverge. Previously published transition densities are then used to show how the added dimension in age affects the governing differential equations. Depending on which transition densities diverge, the resulting models may be nonlocal in time, space, or age and can describe asymptotic or pre-asymptotic dispersion. A joint distribution function of time and age transitions is developed as a conditional probability and a natural result of this is that time and age must always have identical transition rate functions. This implies that a transition density defined for age can substitute for a density in time and this has implications for transport model parameter estimation. We present examples of simulated age distributions from a geologically based, heterogeneous domain that exhibit non-Fickian behavior and show that the non-Fickian model provides better descriptions of the distributions than the Fickian model. PMID:24976651

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

PubMed

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Scalable real space pseudopotential density functional codes for materials in the exascale regime

NASA Astrophysics Data System (ADS)

Lena, Charles; Chelikowsky, James; Schofield, Grady; Biller, Ariel; Kronik, Leeor; Saad, Yousef; Deslippe, Jack

Real-space pseudopotential density functional theory has proven to be an efficient method for computing the properties of matter in many different states and geometries, including liquids, wires, slabs, and clusters with and without spin polarization. Fully self-consistent solutions using this approach have been routinely obtained for systems with thousands of atoms. Yet, there are many systems of notable larger sizes where quantum mechanical accuracy is desired, but scalability proves to be a hindrance. Such systems include large biological molecules, complex nanostructures, or mismatched interfaces. We will present an overview of our new massively parallel algorithms, which offer improved scalability in preparation for exascale supercomputing. We will illustrate these algorithms by considering the electronic structure of a Si nanocrystal exceeding 104 atoms. Support provided by the SciDAC program, Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences. Grant Numbers DE-SC0008877 (Austin) and DE-FG02-12ER4 (Berkeley).

Observation of dynamic atom-atom correlation in liquid helium in real space

DOE PAGES

Dmowski, W.; Diallo, S. O.; Lokshin, K.; ...

2017-05-04

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Observation of dynamic atom-atom correlation in liquid helium in real space

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dmowski, W.; Diallo, S. O.; Lokshin, K.

Liquid 4He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom–atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4He atoms in the Bose–Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDFmore » peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom–atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.« less

Observation of dynamic atom-atom correlation in liquid helium in real space.

PubMed

Dmowski, W; Diallo, S O; Lokshin, K; Ehlers, G; Ferré, G; Boronat, J; Egami, T

2017-05-04

Liquid 4 He becomes superfluid and flows without resistance below temperature 2.17 K. Superfluidity has been a subject of intense studies and notable advances were made in elucidating the phenomenon by experiment and theory. Nevertheless, details of the microscopic state, including dynamic atom-atom correlations in the superfluid state, are not fully understood. Here using a technique of neutron dynamic pair-density function (DPDF) analysis we show that 4 He atoms in the Bose-Einstein condensate have environment significantly different from uncondensed atoms, with the interatomic distance larger than the average by about 10%, whereas the average structure changes little through the superfluid transition. DPDF peak not seen in the snap-shot pair-density function is found at 2.3 Å, and is interpreted in terms of atomic tunnelling. The real space picture of dynamic atom-atom correlations presented here reveal characteristics of atomic dynamics not recognized so far, compelling yet another look at the phenomenon.

Space-based sensor management and geostationary satellites tracking

NASA Astrophysics Data System (ADS)

El-Fallah, A.; Zatezalo, A.; Mahler, R.; Mehra, R. K.; Donatelli, D.

2007-04-01

Sensor management for space situational awareness presents a daunting theoretical and practical challenge as it requires the use of multiple types of sensors on a variety of platforms to ensure that the space environment is continuously monitored. We demonstrate a new approach utilizing the Posterior Expected Number of Targets (PENT) as the sensor management objective function, an observation model for a space-based EO/IR sensor platform, and a Probability Hypothesis Density Particle Filter (PHD-PF) tracker. Simulation and results using actual Geostationary Satellites are presented. We also demonstrate enhanced performance by applying the ProgressiveWeighting Correction (PWC) method for regularization in the implementation of the PHD-PF tracker.

Metric anisotropies and emergent anisotropic hydrodynamics

NASA Astrophysics Data System (ADS)

Dash, Ashutosh; Jaiswal, Amaresh

2018-05-01

Expansion of a locally equilibrated fluid is considered in an anisotropic space-time given by the Bianchi type-I metric. Starting from the isotropic equilibrium phase-space distribution function in the local rest frame, we obtain expressions for components of the energy-momentum tensor and conserved current, such as number density, energy density, and pressure components. In the case of an axissymmetric Bianchi type-I metric, we show that they are identical to those obtained within the setup of anisotropic hydrodynamics. We further consider the case in which the Bianchi type-I metric is a vacuum solution of the Einstein equation: the Kasner metric. For the axissymmetric Kasner metric, we discuss the implications of our results in the context of anisotropic hydrodynamics.

Real-space identification of intermolecular bonding with atomic force microscopy.

PubMed

Zhang, Jun; Chen, Pengcheng; Yuan, Bingkai; Ji, Wei; Cheng, Zhihai; Qiu, Xiaohui

2013-11-01

We report a real-space visualization of the formation of hydrogen bonding in 8-hydroxyquinoline (8-hq) molecular assemblies on a Cu(111) substrate, using noncontact atomic force microscopy (NC-AFM). The atomically resolved molecular structures enable a precise determination of the characteristics of hydrogen bonding networks, including the bonding sites, orientations, and lengths. The observation of bond contrast was interpreted by ab initio density functional calculations, which indicated the electron density contribution from the hybridized electronic state of the hydrogen bond. Intermolecular coordination between the dehydrogenated 8-hq and Cu adatoms was also revealed by the submolecular resolution AFM characterization. The direct identification of local bonding configurations by NC-AFM would facilitate detailed investigations of intermolecular interactions in complex molecules with multiple active sites.

Real time evolution at finite temperatures with operator space matrix product states

NASA Astrophysics Data System (ADS)

Pižorn, Iztok; Eisler, Viktor; Andergassen, Sabine; Troyer, Matthias

2014-07-01

We propose a method to simulate the real time evolution of one-dimensional quantum many-body systems at finite temperature by expressing both the density matrices and the observables as matrix product states. This allows the calculation of expectation values and correlation functions as scalar products in operator space. The simulations of density matrices in inverse temperature and the local operators in the Heisenberg picture are independent and result in a grid of expectation values for all intermediate temperatures and times. Simulations can be performed using real arithmetics with only polynomial growth of computational resources in inverse temperature and time for integrable systems. The method is illustrated for the XXZ model and the single impurity Anderson model.

Space Station and the life sciences

NASA Technical Reports Server (NTRS)

White, R. J.; Leonard, J. I.; Cramer, D. B.; Bishop, W. P.

1983-01-01

Previous fundamental research in space life sciences is examined, and consideration is devoted to studies relevant to Space Station activities. Microgravity causes weight loss, hemoconcentration, and orthostatic intolerance when astronauts returns to earth. Losses in bone density, bone calcium, and muscle nitrogen have also been observed, together with cardiovascular deconditioning, fluid-electrolyte metabolism alteration, and space sickness. Experiments have been performed with plants, bacteria, fungi, protozoa, tissue cultures, invertebrate species, and with nonhuman vertebrates, showing little effect on simple cell functions. The Spacelab first flight will feature seven life science experiments and the second flight, two. Further studies will be performed on later flights. Continued life science studies to optimize human performance in space are necessary for the efficient operation of a Space Station and the assembly of large space structures, particularly in interaction with automated machinery.

Humans and great apes share increased neocortical neuropeptide Y innervation compared to other haplorhine primates.

PubMed

Raghanti, Mary Ann; Edler, Melissa K; Meindl, Richard S; Sudduth, Jessica; Bohush, Tatiana; Erwin, Joseph M; Stimpson, Cheryl D; Hof, Patrick R; Sherwood, Chet C

2014-01-01

Neuropeptide Y (NPY) plays a role in a variety of basic physiological functions and has also been implicated in regulating cognition, including learning and memory. A decrease in neocortical NPY has been reported for Alzheimer's disease, schizophrenia, bipolar disorder, and depression, potentially contributing to associated cognitive deficits. The goal of the present analysis was to examine variation in neocortical NPY-immunoreactive axon and varicosity density among haplorhine primates (monkeys, apes, and humans). Stereologic methods were used to measure the ratios of NPY-expressing axon length density to total neuron density (ALv/Nv) and NPY-immunoreactive varicosity density to neuron density (Vv/Nv), as well as the mean varicosity spacing in neocortical areas 10, 24, 44, and 22 (Tpt) of humans, African great apes, New World monkeys, and Old World monkeys. Humans and great apes showed increased cortical NPY innervation relative to monkey species for ALv/Nv and Vv/Nv. Furthermore, humans and great apes displayed a conserved pattern of varicosity spacing across cortical areas and layers, with no differences between cortical layers or among cortical areas. These phylogenetic differences may be related to shared life history variables and may reflect specific cognitive abilities.

Relation of initial spacing and relative stand density indices to stand characteristics in a Douglas-fir plantation spacing trial

USGS Publications Warehouse

Curtis, Robert O.; Bansal, Sheel; Harrington, Constance A.

2016-01-01

This report presents updated information on a 1981 Douglas-fir (Pseudotsuga menziesii (Mirb.) Franco var. menziesii) plantation spacing trial at 33 years from planting. Stand statistics at the most recent measurement were compared for initial spacing of 1 through 6 meters and associated relative densities. There was no clear relationship of spacing to top height. Diameter, live crown ratio, and percent survival increased with spacing; basal area and relative density decreased with increase in spacing. Volume in trees ≥ 4 cm diameter was greatest at 2 m spacing, while utilizable volume (trees ≥20 cm dbh) was greatest at 4 m spacing. Live crown ratio decreased and total crown projectional area increased with increasing relative density indices. Total crown projectional area was more closely related to relative density than to basal area.

Localized spatially nonlinear matter waves in atomic-molecular Bose-Einstein condensates with space-modulated nonlinearity

PubMed Central

Yao, Yu-Qin; Li, Ji; Han, Wei; Wang, Deng-Shan; Liu, Wu-Ming

2016-01-01

The intrinsic nonlinearity is the most remarkable characteristic of the Bose-Einstein condensates (BECs) systems. Many studies have been done on atomic BECs with time- and space- modulated nonlinearities, while there is few work considering the atomic-molecular BECs with space-modulated nonlinearities. Here, we obtain two kinds of Jacobi elliptic solutions and a family of rational solutions of the atomic-molecular BECs with trapping potential and space-modulated nonlinearity and consider the effect of three-body interaction on the localized matter wave solutions. The topological properties of the localized nonlinear matter wave for no coupling are analysed: the parity of nonlinear matter wave functions depends only on the principal quantum number n, and the numbers of the density packets for each quantum state depend on both the principal quantum number n and the secondary quantum number l. When the coupling is not zero, the localized nonlinear matter waves given by the rational function, their topological properties are independent of the principal quantum number n, only depend on the secondary quantum number l. The Raman detuning and the chemical potential can change the number and the shape of the density packets. The stability of the Jacobi elliptic solutions depends on the principal quantum number n, while the stability of the rational solutions depends on the chemical potential and Raman detuning. PMID:27403634

Physics in Oceanography.

ERIC Educational Resources Information Center

Charnock, H.

1980-01-01

Described is physical oceanography as analyzed by seven dependent variables, (three components of velocity, the pressure, density, temperature and salinity) as a function of three space variables and time. Topics discussed include the heat balance of the earth, current patterns in the ocean, heat transport, the air-sea interaction, and prospects…

Special Features of the Air to Space Neutron Transport Problem

DTIC Science & Technology

2017-09-14

Fig. 5 from (NOAA, NASA , USAF, 1976, p. 13). .......................................................... 194 Atmospheric density as a function of...75 Physical constants for 1976 U.S. Standard Atmosphere. (NOAA, NASA ... NASA , USAF, 1976, p. 3), and computed base temperatures and pressures from the surface to 86 geometric kilometers

The stationary non-equilibrium plasma of cosmic-ray electrons and positrons

NASA Astrophysics Data System (ADS)

Tomaschitz, Roman

2016-06-01

The statistical properties of the two-component plasma of cosmic-ray electrons and positrons measured by the AMS-02 experiment on the International Space Station and the HESS array of imaging atmospheric Cherenkov telescopes are analyzed. Stationary non-equilibrium distributions defining the relativistic electron-positron plasma are derived semi-empirically by performing spectral fits to the flux data and reconstructing the spectral number densities of the electronic and positronic components in phase space. These distributions are relativistic power-law densities with exponential cutoff, admitting an extensive entropy variable and converging to the Maxwell-Boltzmann or Fermi-Dirac distributions in the non-relativistic limit. Cosmic-ray electrons and positrons constitute a classical (low-density high-temperature) plasma due to the low fugacity in the quantized partition function. The positron fraction is assembled from the flux densities inferred from least-squares fits to the electron and positron spectra and is subjected to test by comparing with the AMS-02 flux ratio measured in the GeV interval. The calculated positron fraction extends to TeV energies, predicting a broad spectral peak at about 1 TeV followed by exponential decay.

Effect of current density on electron beam induced charging in MgO

NASA Astrophysics Data System (ADS)

Boughariou, Aicha; Hachicha, Olfa; Kallel, Ali; Blaise, Guy

2005-11-01

It is well known that the presence of space charge in an insulator is correlated with an electric breakdown. Many studies have been carried out on the experimental characterization of space charges. In this paper, we outline the dependence on the current density of the charge-trapping phenomenon in magnesium oxide. Our study was performed with a dedicated scanning electron microscope (SEM) on the electrical property evolution of surface of magnesium oxide (1 0 0) (MgO) single crystal, during a 1.1, 5 and 30 keV electron irradiation. The types of charges trapped on the irradiated areas and the charging kinetics are determined by measuring the total secondary electron emission (SEE) σ during the injection process by means of two complementary detectors. At low energies 1.1 and 5 keV, two different kinds of self-regulated regime (σ = 1) were observed as a function of current density. At 30 keV energy, the electron emission appears to be stimulated by the current density, due to the Poole-Frenkel effect.

Poynting vector, energy densities, and pressure of collective transverse electromagnetic fluctuations in unmagnetized plasmas

NASA Astrophysics Data System (ADS)

Schlickeiser, R.

2012-01-01

A systematic calculation of the electromagnetic properties (Poynting vector, electromagnetic energy, and pressure) of the collective transverse fluctuations in unmagnetized plasmas with velocity-anisotropic plasma particle distributions functions is presented. Time-averaged electromagnetic properties for monochromatic weakly damped wave-like fluctuations and space-averaged electromagnetic properties for monochromatic weakly propagating and aperiodic fluctuations are calculated. For aperiodic fluctuations, the Poynting vector as well as the sum of the space-averaged electric and magnetic field energy densities vanish. However, aperiodic fluctuations possess a positive pressure given by its magnetic energy density. This finite pressure density pa of aperiodic fluctuations has important consequences for the dynamics of cosmic unmagnetized plasmas such as the intergalactic medium after reionization. Adopting the standard cosmological evolution model, we show that this additional pressure changes the expansion law of the universe leading to further deceleration. Negative vacuum pressure counterbalances this deceleration to an accelerating universe provided that the negative vacuum pressure is greater than 1.5pa, which we estimate to be of the order 2.1 . 10-16 dyn cm-2.

Direct Density Functional Energy Minimization using an Tetrahedral Finite Element Grid

NASA Astrophysics Data System (ADS)

Vaught, A.; Schmidt, K. E.; Chizmeshya, A. V. G.

1998-03-01

We describe an O(N) (N proportional to volume) technique for solving electronic structure problems using the finite element method (FEM). A real--space tetrahedral grid is used as a basis to represent the electronic density, of a free or periodic system and Poisson's equation is solved as a boundary value problem. Nuclear cusps are treated using a local grid consisting of radial elements. These features facilitate the implementation of complicated energy functionals and permit a direct (constrained) energy minimization with respect to the density. We demonstrate the usefulness of the scheme by calculating the binding trends and polarizabilities of a number of atoms and molecules using a number of recently proposed non--local, orbital--free kinetic energy functionals^1,2. Scaling behavior, computational efficiency and the generalization to band--structure will also be discussed. indent 0 pt øbeylines øbeyspaces skip 0 pt ^1 P. Garcia-Gonzalez, J.E. Alvarellos and E. Chacon, Phys. Rev. B 54, 1897 (1996). ^2 A. J. Thakkar, Phys.Rev.B 46, 6920 (1992).

Density-functional theory simulation of large quantum dots

NASA Astrophysics Data System (ADS)

Jiang, Hong; Baranger, Harold U.; Yang, Weitao

2003-10-01

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. Here an efficient method for the simulation of quantum dots using density-function theory is developed; it includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate-gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multigrid technique to accelerate the convergence. We test the methodology in a two-dimensional model system and show that numerical studies of large quantum dots with several hundred electrons become computationally affordable. In the noninteracting limit, the classical dynamics of the system we study can be continuously varied from integrable to fully chaotic. The qualitative difference in the noninteracting classical dynamics has an effect on the quantum properties of the interacting system: integrable classical dynamics leads to higher-spin states and a broader distribution of spacing between Coulomb blockade peaks.

Plasma and magnetospheric research

NASA Technical Reports Server (NTRS)

Comfort, R. H.; Horwitz, J. L.

1984-01-01

Methods employed in the analysis of plasmas and the magnetosphere are examined. Computer programs which generate distribution functions are used in the analysis of charging phenomena and non maxwell plasmas in terms of density and average energy. An analytical model for spin curve analysis is presented. A program for the analysis of the differential ion flux probe on the space shuttle mission is complete. Satellite data analysis for ion heating, plasma flows in the polar cap, polar wind flow, and density and temperature profiles for several plasmasphere transits are included.

What Determines CO₂ Solubility in Ionic Liquids? A Molecular Simulation Study.

PubMed

Klähn, Marco; Seduraman, Abirami

2015-08-06

Molecular dynamics (MD) simulations of 10 different pure and CO2-saturated ionic liquids are performed to identify the factors that determine CO2 solubility. Imidazolium-based cations with varying alkyl chain length and functionalization are paired with anions of different hydrophobicity and size. Simulations are carried out with an empirical force field based on liquid-phase charges. The partial molar volume of CO2 in ionic liquids (ILs) varies from 30 to 40 cm(3)/mol. This indicates that slight ion displacements are necessary to enable CO2 insertions. However, the absorption of CO2 does not affect the overall organization of ions in the ILs as demonstrated by almost equal cation-anion radial distribution functions of pure ILs and ILs saturated with CO2. The solubility of CO2 in ILs is not influenced by direct CO2-ion interactions. Instead, a strong correlation between the ratio of unoccupied space in pure ILs and their ability to absorb CO2 is found. This preformed unoccupied space is regularly dispersed throughout the ILs and needs to be expanded by slight ion displacements to accommodate CO2. The amount of preformed unoccupied space is a good indicator for ion cohesion in ILs. Weak electrostatic cation-anion interaction densities in ILs, i.e., weak ion cohesion, leads to larger average distances between ions and hence to more unoccupied space. Weak ion cohesion facilitates ion displacement to enable an expansion of empty space to accommodate CO2. Moreover, it is demonstrated that the strength of ion cohesion is primarily determined by the ion density, which in turn is given by the ion sizes. Ion cohesion is influenced additionally to a smaller extent by local electrostatic interactions among ion moieties between which CO2 is inserted and which do not depend on the ion density. Overall, the factors that determine the solubility of CO2 in ILs are identified consistently across a large variety of constituting ions through MD simulations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akkelin, S.V.; Sinyukov, Yu.M.

A method allowing analysis of the overpopulation of phase space in heavy ion collisions in a model-independent way is proposed within the hydrodynamic approach. It makes it possible to extract a chemical potential of thermal pions at freeze-out, irrespective of the form of freeze-out (isothermal) hypersurface in Minkowski space and transverse flows on it. The contributions of resonance (with masses up to 2 GeV) decays to spectra, interferometry volumes, and phase-space densities are calculated and discussed in detail. The estimates of average phase-space densities and chemical potentials of thermal pions are obtained for SPS and RHIC energies. They demonstrate thatmore » multibosonic phenomena at those energies might be considered as a correction factor rather than as a significant physical effect. The analysis of the evolution of the pion average phase-space density in chemically frozen hadron systems shows that it is almost constant or slightly increases with time while the particle density and phase-space density at each space point decreases rapidly during the system's expansion. We found that, unlike the particle density, the average phase-space density has no direct link to the freeze-out criterion and final thermodynamic parameters, being connected rather to the initial phase-space density of hadronic matter formed in relativistic nucleus-nucleus collisions.« less

Functional traits reveal the expansion and packing of ecological niche space underlying an elevational diversity gradient in passerine birds.

PubMed

Pigot, Alex L; Trisos, Christopher H; Tobias, Joseph A

2016-01-13

Variation in species richness across environmental gradients may be associated with an expanded volume or increased packing of ecological niche space. However, the relative importance of these alternative scenarios remains unknown, largely because standardized information on functional traits and their ecological relevance is lacking for major diversity gradients. Here, we combine data on morphological and ecological traits for 523 species of passerine birds distributed across an Andes-to-Amazon elevation gradient. We show that morphological traits capture substantial variation in species dietary (75%) and foraging niches (60%) when multiple independent trait dimensions are considered. Having established these relationships, we show that the 14-fold increase in species richness towards the lowlands is associated with both an increased volume and density of functional trait space. However, we find that increases in volume contribute little to changes in richness, with most (78%) lowland species occurring within the range of trait space occupied at high elevations. Taken together, our results suggest that high species richness is mainly associated with a denser occupation of functional trait space, implying an increased specialization or overlap of ecological niches, and supporting the view that niche packing is the dominant trend underlying gradients of increasing biodiversity towards the lowland tropics. © 2016 The Author(s).

Functional traits reveal the expansion and packing of ecological niche space underlying an elevational diversity gradient in passerine birds

PubMed Central

Pigot, Alex L.; Trisos, Christopher H.; Tobias, Joseph A.

2016-01-01

Variation in species richness across environmental gradients may be associated with an expanded volume or increased packing of ecological niche space. However, the relative importance of these alternative scenarios remains unknown, largely because standardized information on functional traits and their ecological relevance is lacking for major diversity gradients. Here, we combine data on morphological and ecological traits for 523 species of passerine birds distributed across an Andes-to-Amazon elevation gradient. We show that morphological traits capture substantial variation in species dietary (75%) and foraging niches (60%) when multiple independent trait dimensions are considered. Having established these relationships, we show that the 14-fold increase in species richness towards the lowlands is associated with both an increased volume and density of functional trait space. However, we find that increases in volume contribute little to changes in richness, with most (78%) lowland species occurring within the range of trait space occupied at high elevations. Taken together, our results suggest that high species richness is mainly associated with a denser occupation of functional trait space, implying an increased specialization or overlap of ecological niches, and supporting the view that niche packing is the dominant trend underlying gradients of increasing biodiversity towards the lowland tropics. PMID:26740616

Time-dependent transition density matrix for visualizing charge-transfer excitations in photoexcited organic donor-acceptor systems

NASA Astrophysics Data System (ADS)

Li, Yonghui; Ullrich, Carsten

2013-03-01

The time-dependent transition density matrix (TDM) is a useful tool to visualize and interpret the induced charges and electron-hole coherences of excitonic processes in large molecules. Combined with time-dependent density functional theory on a real-space grid (as implemented in the octopus code), the TDM is a computationally viable visualization tool for optical excitation processes in molecules. It provides real-time maps of particles and holes which gives information on excitations, in particular those that have charge-transfer character, that cannot be obtained from the density alone. Some illustration of the TDM and comparison with standard density difference plots will be shown for photoexcited organic donor-acceptor molecules. This work is supported by NSF Grant DMR-1005651

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Okabayashi, Norio; Peronio, Angelo; Giessibl, Franz J.; Paulsson, Magnus

2017-08-01

We describe a first-principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images.

Effect of rain gauge density over the accuracy of rainfall: a case study over Bangalore, India.

PubMed

Mishra, Anoop Kumar

2013-12-01

Rainfall is an extremely variable parameter in both space and time. Rain gauge density is very crucial in order to quantify the rainfall amount over a region. The level of rainfall accuracy is highly dependent on density and distribution of rain gauge stations over a region. Indian Space Research Organisation (ISRO) have installed a number of Automatic Weather Station (AWS) rain gauges over Indian region to study rainfall. In this paper, the effect of rain gauge density over daily accumulated rainfall is analyzed using ISRO AWS gauge observations. A region of 50 km × 50 km box over southern part of Indian region (Bangalore) with good density of rain gauges is identified for this purpose. Rain gauge numbers are varied from 1-8 in 50 km box to study the variation in the daily accumulated rainfall. Rainfall rates from the neighbouring stations are also compared in this study. Change in the rainfall as a function of gauge spacing is studied. Use of gauge calibrated satellite observations to fill the gauge station value is also studied. It is found that correlation coefficients (CC) decrease from 82% to 21% as gauge spacing increases from 5 km to 40 km while root mean square error (RMSE) increases from 8.29 mm to 51.27 mm with increase in gauge spacing from 5 km to 40 km. Considering 8 rain gauges as a standard representative of rainfall over the region, absolute error increases from 15% to 64% as gauge numbers are decreased from 7 to 1. Small errors are reported while considering 4 to 7 rain gauges to represent 50 km area. However, reduction to 3 or less rain gauges resulted in significant error. It is also observed that use of gauge calibrated satellite observations significantly improved the rainfall estimation over the region with very few rain gauge observations.

A marked correlation function for constraining modified gravity models

NASA Astrophysics Data System (ADS)

White, Martin

2016-11-01

Future large scale structure surveys will provide increasingly tight constraints on our cosmological model. These surveys will report results on the distance scale and growth rate of perturbations through measurements of Baryon Acoustic Oscillations and Redshift-Space Distortions. It is interesting to ask: what further analyses should become routine, so as to test as-yet-unknown models of cosmic acceleration? Models which aim to explain the accelerated expansion rate of the Universe by modifications to General Relativity often invoke screening mechanisms which can imprint a non-standard density dependence on their predictions. This suggests density-dependent clustering as a `generic' constraint. This paper argues that a density-marked correlation function provides a density-dependent statistic which is easy to compute and report and requires minimal additional infrastructure beyond what is routinely available to such survey analyses. We give one realization of this idea and study it using low order perturbation theory. We encourage groups developing modified gravity theories to see whether such statistics provide discriminatory power for their models.

Joint refinement model for the spin resolved one-electron reduced density matrix of YTiO3 using magnetic structure factors and magnetic Compton profiles data.

PubMed

Gueddida, Saber; Yan, Zeyin; Kibalin, Iurii; Voufack, Ariste Bolivard; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Gillon, Béatrice; Gillet, Jean-Michel

2018-04-28

In this paper, we propose a simple cluster model with limited basis sets to reproduce the unpaired electron distributions in a YTiO 3 ferromagnetic crystal. The spin-resolved one-electron-reduced density matrix is reconstructed simultaneously from theoretical magnetic structure factors and directional magnetic Compton profiles using our joint refinement algorithm. This algorithm is guided by the rescaling of basis functions and the adjustment of the spin population matrix. The resulting spin electron density in both position and momentum spaces from the joint refinement model is in agreement with theoretical and experimental results. Benefits brought from magnetic Compton profiles to the entire spin density matrix are illustrated. We studied the magnetic properties of the YTiO 3 crystal along the Ti-O 1 -Ti bonding. We found that the basis functions are mostly rescaled by means of magnetic Compton profiles, while the molecular occupation numbers are mainly modified by the magnetic structure factors.

Study of electronic structure and Compton profiles of transition metal diborides

NASA Astrophysics Data System (ADS)

Bhatt, Samir; Heda, N. L.; Kumar, Kishor; Ahuja, B. L.

2017-08-01

We report Compton profiles (CPs) of transition metal diborides (MB2; M= Ti and Zr) using a 740 GBq 137Cs Compton spectrometer measured at an intermediate resolution of 0.34 a.u. To validate the experimental momentum densities, we have employed the linear combination of atomic orbitals (LCAO) method to compute the theoretical CPs along with the energy bands, density of states (DOS) and Mulliken's population response. The LCAO computations have been performed in the frame work of density functional theory (DFT) and hybridization of Hartree-Fock and DFT (namely B3LYP and PBE0). For both the diborides, the CPs based on revised Perdew-Burke-Ernzerhof exchange and correlation functions (DFT-PBESol) lead to a better agreement with the experimental momentum densities than other reported approximations. Energy bands, DOS and real space analysis of CPs confirm a metallic-like character of both the borides. Further, a comparison of DFT-PBESol and experimental data on equal-valence-electron-density scale shows more ionicity in ZrB2 than that in TiB2, which is also supported by the Mulliken's population based charge transfer data.

Finite-T correlations and free exchange-correlation energy of quasi-one-dimensional electron gas

NASA Astrophysics Data System (ADS)

Garg, Vinayak; Sharma, Akariti; Moudgil, R. K.

2018-02-01

We have studied the effect of temperature on static density-density correlations and plasmon excitation spectrum of quasi-one-dimensional electron gas (Q1DEG) using the random phase approximation (RPA). Numerical results for static structure factor, pair-correlation function, static density susceptibility, free exchange-correlation energy and plasmon dispersion are presented over a wide range of temperature and electron density. As an interesting result, we find that the short-range correlations exhibit a non-monotonic dependence on temperature T, initially growing stronger (i.e. the pair-correlation function at small inter-electron spacing assuming relatively smaller values) with increasing T and then weakening above a critical T. The cross-over temperature is found to increase with increasing coupling among electrons. Also, the q = 2kF peak in the static density susceptibility χ(q,ω = 0,T) at T = 0 K smears out with rising T. The free exchange-correlation energy and plasmon dispersion show a significant variation with T, and the trend is qualitatively the same as in higher dimensions.

Analytic solution of the Spencer-Lewis angular-spatial moments equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Filippone, W.L.

A closed-form solution for the angular-spatial moments of the Spencer-Lewis equation is presented that is valid for infinite homogeneous media. From the moments, the electron density distribution as a function of position and path length (energy) is reconstructed for several sample problems involving plane isotropic sources of electrons in aluminium. The results are in excellent agreement with those determined numerically using the streaming ray method. The primary use of the closed form solution will most likely be to generate accurate electron transport benchmark solutions. In principle, the electron density as a function of space, path length, and direction can bemore » determined for planar sources of arbitrary angular distribution.« less

Crystal Structure of 17α-Dihydroequilin, C18H22O2, from Synchrotron Powder Diffraction Data and Density Functional Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaduk, James; Gindhart, Amy; Blanton, Thomas

The crystal structure of 17α-dihydroequilin has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. 17α-dihydroequilin crystallizes in space group P212121 (#19) with a = 6.76849(1) Å, b = 8.96849(1) Å, c = 23.39031(5) Å, V = 1419.915(3) Å3, and Z = 4. Both hydroxyl groups form hydrogen bonds to each other, resulting in zig-zag chains along the b-axis. The powder diffraction pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ as the entry 00-066-1608.

N-point correlation functions in the CfA and SSRS redshift distribution of galaxies

NASA Technical Reports Server (NTRS)

Gaztanaga, Enrique

1992-01-01

Using counts in cells, we estimate the volume-average N-point galaxy correlation functions for N = 2, 3, and 4, in redshift samples of the CfA and SSRS catalogs. Volume-limited samples of different sizes are used to study the uncertainties at different scales, the shot noise, and the problem with the boundaries. The hierarchical constants S3 and S4 agree well in all samples in CfA and SSRS, with average S3 = 194 +/- 0.07 and S4 = 4.56 +/- 0.53. We compare these results with estimates obtained from angular catalogs and recent analysis over IRAS samples. The amplitudes SJ seem larger in real space than in redshift space, although the values from the angular analysis correspond to smaller scales, where we might expect larger nonperturbative effects. It is also found that S3 and S4 are smaller for IRAS than for optical galaxies. This, together with the fact that IRAS galaxies have smaller amplitude for the above correlation functions, indicates that the density fluctuations of IRAS galaxies cannot be simply proportional to the density fluctuations of optical galaxies, i.e., biasing has to be nonlinear between them.

Factor levels for density comparisons in the split-block spacing design

Treesearch

Kurt H. Riitters; Brian J. Stanton; Robbert H. Walkup

1989-01-01

The split-block spacing design is a compact test of the effects of within-row and between-row spacings. But the sometimes awkward analysis of density (i.e., trees/ha) effects may deter use of the design. The analysis is simpler if the row spacings are chosen to obtain a balanced set of equally spaced density and rectangularity treatments. A spacing study in poplar (...

Dynamic sensor management of dispersed and disparate sensors for tracking resident space objects

NASA Astrophysics Data System (ADS)

El-Fallah, A.; Zatezalo, A.; Mahler, R.; Mehra, R. K.; Donatelli, D.

2008-04-01

Dynamic sensor management of dispersed and disparate sensors for space situational awareness presents daunting scientific and practical challenges as it requires optimal and accurate maintenance of all Resident Space Objects (RSOs) of interest. We demonstrate an approach to the space-based sensor management problem by extending a previously developed and tested sensor management objective function, the Posterior Expected Number of Targets (PENT), to disparate and dispersed sensors. This PENT extension together with observation models for various sensor platforms, and a Probability Hypothesis Density Particle Filter (PHD-PF) tracker provide a powerful tool for tackling this challenging problem. We demonstrate the approach using simulations for tracking RSOs by a Space Based Visible (SBV) sensor and ground based radars.

Bug Distribution and Pattern Classification.

ERIC Educational Resources Information Center

Tatsuoka, Kikumi K.; Tatsuoka, Maurice M.

The study examines the rule space model, a probabilistic model capable of measuring cognitive skill acquisition and of diagnosing erroneous rules of operation in a procedural domain. The model involves two important components: (1) determination of a set of bug distributions (bug density functions representing clusters around the rules); and (2)…

Brillouin zone grid refinement for highly resolved ab initio THz optical properties of graphene

NASA Astrophysics Data System (ADS)

Warmbier, Robert; Quandt, Alexander

2018-07-01

Optical spectra of materials can in principle be calculated within numerical frameworks based on Density Functional Theory. The huge numerical effort involved in these methods severely constraints the accuracy achievable in practice. In the case of the THz spectrum of graphene the primary limitation lays in the density of the reciprocal space sampling. In this letter we have developed a non-uniform sampling using grid refinement to achieve a high local sampling density with only moderate numerical effort. The resulting THz electron energy loss spectrum shows a plasmon signal below 50 meV with a ω(q) ∝√{ q } dispersion relation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Theophilou, Iris; Helbig, Nicole; Lathiotakis, Nektarios N.

Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman’s ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of the Hilbert space. The target of this work is to assess the potential impact of the enforcement of the pure-state conditions on the results of reduced density-matrix functional theory calculations. In particular, we examine whether the standard minimization of typical 1-RDM functionals under the ensemble N-representability conditions violatesmore » the pure-state conditions for prototype 3-electron systems. We also enforce the pure-state conditions, in addition to the ensemble ones, for the same systems and functionals and compare the correlation energies and optimal occupation numbers with those obtained by the enforcement of the ensemble conditions alone.« less

Reliability of High I/O High Density CCGA Interconnect Electronic Packages under Extreme Thermal Environment

NASA Technical Reports Server (NTRS)

Ramesham, Rajeshuni

2012-01-01

This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non-destructive inspection tools were used to assess the reliability of high density CCGA packages for deep space extreme temperature missions. Ceramic column grid array (CCGA) packages have been increasing in use based on their advantages such as high interconnect density, very good thermal and electrical performances, compatibility with standard surface-mount packaging assembly processes, and so on. CCGA packages are used in space applications such as in logic and microprocessor functions, telecommunications, payload electronics, and flight avionics. As these packages tend to have less solder joint strain relief than leaded packages or more strain relief over lead-less chip carrier packages, the reliability of CCGA packages is very important for short-term and long-term deep space missions. We have employed high density CCGA 1152 and 1272 daisy chained electronic packages in this preliminary reliability study. Each package is divided into several daisy-chained sections. The physical dimensions of CCGA1152 package is 35 mm x 35 mm with a 34 x 34 array of columns with a 1 mm pitch. The dimension of the CCGA1272 package is 37.5 mm x 37.5 mm with a 36 x 36 array with a 1 mm pitch. The columns are made up of 80% Pb/20%Sn material. CCGA interconnect electronic package printed wiring polyimide boards have been assembled and inspected using non-destructive x-ray imaging techniques. The assembled CCGA boards were subjected to extreme temperature thermal atmospheric cycling to assess their reliability for future deep space missions. The resistance of daisy-chained interconnect sections were monitored continuously during thermal cycling. This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non-destructive inspection tools were used to assess the reliability of high density CCGA packages for deep space extreme temperature missions. Keywords: Extreme temperatures, High density CCGA qualification, CCGA reliability, solder joint failures, optical inspection, and x-ray inspection.

Theoretical information measurement in nonrelativistic time-dependent approach

NASA Astrophysics Data System (ADS)

Najafizade, S. A.; Hassanabadi, H.; Zarrinkamar, S.

2018-02-01

The information-theoretic measures of time-dependent Schrödinger equation are investigated via the Shannon information entropy, variance and local Fisher quantities. In our calculations, we consider the two first states n = 0,1 and obtain the position Sx (t) and momentum Sp (t) Shannon entropies as well as Fisher information Ix (t) in position and momentum Ip (t) spaces. Using the Fourier transformed wave function, we obtain the results in momentum space. Some interesting features of the information entropy densities ρs (x,t) and γs (p,t), as well as the probability densities ρ (x,t) and γ (p,t) for time-dependent states are demonstrated. We establish a general relation between variance and Fisher's information. The Bialynicki-Birula-Mycielski inequality is tested and verified for the states n = 0,1.

Massive Black Holes and the Laser Interferometer Space Antenna (LISA)

NASA Technical Reports Server (NTRS)

Blender, Peter L.; Hils, Dieter; Stebbins, Robin T.

1998-01-01

The goals of the USA mission include both astrophysical investigations and fundamental physics tests. The main astrophysical questions concern the space density, growth, mass function, and surroundings of massive black holes. Thus the crucial issue for the USA mission is the likelihood of observing signals from such sources. Four possible sources of this kind are discussed briefly in this paper. It appears plausible, or even likely. that one or more of these types of sources can be detected and studied by LISA.

The most massive galaxies and black holes allowed by ΛCDM

NASA Astrophysics Data System (ADS)

Behroozi, Peter; Silk, Joseph

2018-07-01

Given a galaxy's stellar mass, its host halo mass has a lower limit from the cosmic baryon fraction and known baryonic physics. At z> 4, galaxy stellar mass functions place lower limits on halo number densities that approach expected Lambda Cold Dark Matter halo mass functions. High-redshift galaxy stellar mass functions can thus place interesting limits on number densities of massive haloes, which are otherwise very difficult to measure. Although halo mass functions at z < 8 are consistent with observed galaxy stellar masses if galaxy baryonic conversion efficiencies increase with redshift, JWST(James Webb Space Telescope) and WFIRST(Wide-Field InfraRed Survey Telescope) will more than double the redshift range over which useful constraints are available. We calculate maximum galaxy stellar masses as a function of redshift given expected halo number densities from ΛCDM. We apply similar arguments to black holes. If their virial mass estimates are accurate, number density constraints alone suggest that the quasars SDSS J1044-0125 and SDSS J010013.02+280225.8 likely have black hole mass to stellar mass ratios higher than the median z = 0 relation, confirming the expectation from Lauer bias. Finally, we present a public code to evaluate the probability of an apparently ΛCDM-inconsistent high-mass halo being detected given the combined effects of multiple surveys and observational errors.

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shimojo, Fuyuki; Hattori, Shinnosuke; Department of Physics, Kumamoto University, Kumamoto 860-8555

We introduce an extension of the divide-and-conquer (DC) algorithmic paradigm called divide-conquer-recombine (DCR) to perform large quantum molecular dynamics (QMD) simulations on massively parallel supercomputers, in which interatomic forces are computed quantum mechanically in the framework of density functional theory (DFT). In DCR, the DC phase constructs globally informed, overlapping local-domain solutions, which in the recombine phase are synthesized into a global solution encompassing large spatiotemporal scales. For the DC phase, we design a lean divide-and-conquer (LDC) DFT algorithm, which significantly reduces the prefactor of the O(N) computational cost for N electrons by applying a density-adaptive boundary condition at themore » peripheries of the DC domains. Our globally scalable and locally efficient solver is based on a hybrid real-reciprocal space approach that combines: (1) a highly scalable real-space multigrid to represent the global charge density; and (2) a numerically efficient plane-wave basis for local electronic wave functions and charge density within each domain. Hybrid space-band decomposition is used to implement the LDC-DFT algorithm on parallel computers. A benchmark test on an IBM Blue Gene/Q computer exhibits an isogranular parallel efficiency of 0.984 on 786 432 cores for a 50.3 × 10{sup 6}-atom SiC system. As a test of production runs, LDC-DFT-based QMD simulation involving 16 661 atoms is performed on the Blue Gene/Q to study on-demand production of hydrogen gas from water using LiAl alloy particles. As an example of the recombine phase, LDC-DFT electronic structures are used as a basis set to describe global photoexcitation dynamics with nonadiabatic QMD (NAQMD) and kinetic Monte Carlo (KMC) methods. The NAQMD simulations are based on the linear response time-dependent density functional theory to describe electronic excited states and a surface-hopping approach to describe transitions between the excited states. A series of techniques are employed for efficiently calculating the long-range exact exchange correction and excited-state forces. The NAQMD trajectories are analyzed to extract the rates of various excitonic processes, which are then used in KMC simulation to study the dynamics of the global exciton flow network. This has allowed the study of large-scale photoexcitation dynamics in 6400-atom amorphous molecular solid, reaching the experimental time scales.« less

Q-Space Truncation and Sampling in Diffusion Spectrum Imaging

PubMed Central

Tian, Qiyuan; Rokem, Ariel; Folkerth, Rebecca D.; Nummenmaa, Aapo; Fan, Qiuyun; Edlow, Brian L.; McNab, Jennifer A.

2015-01-01

Purpose To characterize the q-space truncation and sampling on the spin-displacement probability density function (PDF) in diffusion spectrum imaging (DSI). Methods DSI data were acquired using the MGH-USC connectome scanner (Gmax=300mT/m) with bmax=30,000s/mm2, 17×17×17, 15×15×15 and 11×11×11 grids in ex vivo human brains and bmax=10,000s/mm2, 11×11×11 grid in vivo. An additional in vivo scan using bmax=7,000s/mm2, 11×11×11 grid was performed with a derated gradient strength of 40mT/m. PDFs and orientation distribution functions (ODFs) were reconstructed with different q-space filtering and PDF integration lengths, and from down-sampled data by factors of two and three. Results Both ex vivo and in vivo data showed Gibbs ringing in PDFs, which becomes the main source of artifact in the subsequently reconstructed ODFs. For down-sampled data, PDFs interfere with the first replicas or their ringing, leading to obscured orientations in ODFs. Conclusion The minimum required q-space sampling density corresponds to a field-of-view approximately equal to twice the mean displacement distance (MDD) of the tissue. The 11×11×11 grid is suitable for both ex vivo and in vivo DSI experiments. To minimize the effects of Gibbs ringing, ODFs should be reconstructed from unfiltered q-space data with the integration length over the PDF constrained to around the MDD. PMID:26762670

Simulated Aging of Spacecraft External Materials on Orbit

NASA Astrophysics Data System (ADS)

Khatipov, S.

Moscow State Engineering Physics Institute (MIFI), in cooperation with Air Force Research Laboratory's Satellite Assessment Center (SatAC), the European Office of Aerospace Research and Development (EOARD), and the International Science and Technology Center (ISTC), has developed a database describing the changes in optical properties of materials used on the external surfaces of spacecraft due to space environmental factors. The database includes data acquired from tests completed under contract with the ISTC and EOARD, as well as from previous Russian materials studies conducted within the last 30 years. The space environmental factors studied are for those found in Low Earth Orbits (LEO) and Geosynchronous orbits (GEO), including electron irradiation at 50, 100, and 200 keV, proton irradiation at 50, 150, 300, and 500 keV, and ultraviolet irradiation equivalent to 1 sun-year. The material characteristics investigated were solar absorption (aS), spectral reflectance (rl), solar reflectance (rS), emissivity (e), spectral transmission coefficient (Tl), solar transmittance (TS), optical density (D), relative optical density (D/x), Bi-directional Reflectance Distribution Function (BRDF), and change of appearance and color in the visible wavelengths. The materials tested in the project were thermal control coatings (paints), multilayer insulation (films), and solar cells. The ability to predict changes in optical properties of spacecraft materials is important to increase the fidelity of space observation tools, better understand observation of space objects, and increase the longevity of spacecraft. The end goal of our project is to build semi-empirical mathematical models to predict the long-term effects of space aging as a function of time and orbit.

Analytic reconstruction of magnetic resonance imaging signal obtained from a periodic encoding field.

PubMed

Rybicki, F J; Hrovat, M I; Patz, S

2000-09-01

We have proposed a two-dimensional PERiodic-Linear (PERL) magnetic encoding field geometry B(x,y) = g(y)y cos(q(x)x) and a magnetic resonance imaging pulse sequence which incorporates two fields to image a two-dimensional spin density: a standard linear gradient in the x dimension, and the PERL field. Because of its periodicity, the PERL field produces a signal where the phase of the two dimensions is functionally different. The x dimension is encoded linearly, but the y dimension appears as the argument of a sinusoidal phase term. Thus, the time-domain signal and image spin density are not related by a two-dimensional Fourier transform. They are related by a one-dimensional Fourier transform in the x dimension and a new Bessel function integral transform (the PERL transform) in the y dimension. The inverse of the PERL transform provides a reconstruction algorithm for the y dimension of the spin density from the signal space. To date, the inverse transform has been computed numerically by a Bessel function expansion over its basis functions. This numerical solution used a finite sum to approximate an infinite summation and thus introduced a truncation error. This work analytically determines the basis functions for the PERL transform and incorporates them into the reconstruction algorithm. The improved algorithm is demonstrated by (1) direct comparison between the numerically and analytically computed basis functions, and (2) reconstruction of a known spin density. The new solution for the basis functions also lends proof of the system function for the PERL transform under specific conditions.

An estimate of the outgassing of space payloads, their internal pressures, contaminations and gaseous influences on the environment

NASA Technical Reports Server (NTRS)

Scialdone, J. J.

1985-01-01

Experimentally measured outgassing as a function of time is presented for 14 space systems including several spacecraft instruments, spacecraft, the shuttle bay, and a spent solid fuel motor. The weights, volumes, and some of the scientific functions of the instruments involved are indicated. The methods used to obtain the data are briefly described. General indications on how to use the data to obtain the internal pressure versus time for a payload, its self-contamination, the gaseous flow in its vicinity, the column densities in its field of view, and other environmental parameters which are dependent on the outgassing of a payload are provided.

Some methods to regulate low-bias negative differential resistance in σ barrier separating nanoscale molecular transport systems

NASA Astrophysics Data System (ADS)

Shen, Ji-Mei; Liu, Jing; Min, Yi; Zhou, Li-Ping

2016-12-01

Using the first-principles method which combines the nonequilibrium Green’s function (NEGF) with density functional theory (DFT), the role of defect, dopant, barrier length and geometric deformation for low-bias negative differential resistance (NDR) in two capped armchair carbon nanotubes (CNTs) sandwiching σ barrier are systematically analyzed. We found that this method can regulate the negative differential resistance (NDR) effects such as current peak and peak position. The adjusting mechanism may originate from orbital interaction and orbital reconstruction. Our calculations try to manipulate the transport characteristics in energy space by simply manipulating the structure in real space, which may promise the potential applications in nanomolecular-electronics in the future.

Revealing Asymmetries in the HD181327 Debris Disk: A Recent Massive Collision or Interstellar Medium Warping

NASA Technical Reports Server (NTRS)

Stark, Christopher C.; Schneider, Glenn; Weinberger, Alycia J.; Debes, John H.; Grady, Carol A.; Jang-Condell, Hannah; Kuchner, Marc J.

2014-01-01

New multi-roll coronagraphic images of the HD181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/ deficits. The measured empirical scattering phase function for the disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain.We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass greater than 1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.

Revealing asymmetries in the HD 181327 debris disk: A recent massive collision or interstellar medium warping

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stark, Christopher C.; Kuchner, Marc J.; Schneider, Glenn

New multi-roll coronagraphic images of the HD 181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/deficits. The measured empirical scattering phase function for themore » disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain. We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass >1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.« less

Revealing Asymmetries in the HD 181327 Debris Disk: A Recent Massive Collision or Interstellar Medium Warping

NASA Astrophysics Data System (ADS)

Stark, Christopher C.; Schneider, Glenn; Weinberger, Alycia J.; Debes, John H.; Grady, Carol A.; Jang-Condell, Hannah; Kuchner, Marc J.

2014-07-01

New multi-roll coronagraphic images of the HD 181327 debris disk obtained using the Space Telescope Imaging Spectrograph on board the Hubble Space Telescope reveal the debris ring in its entirety at high signal-to-noise ratio and unprecedented spatial resolution. We present and apply a new multi-roll image processing routine to identify and further remove quasi-static point-spread function-subtraction residuals and quantify systematic uncertainties. We also use a new iterative image deprojection technique to constrain the true disk geometry and aggressively remove any surface brightness asymmetries that can be explained without invoking dust density enhancements/deficits. The measured empirical scattering phase function for the disk is more forward scattering than previously thought and is not well-fit by a Henyey-Greenstein function. The empirical scattering phase function varies with stellocentric distance, consistent with the expected radiation pressured-induced size segregation exterior to the belt. Within the belt, the empirical scattering phase function contradicts unperturbed debris ring models, suggesting the presence of an unseen planet. The radial profile of the flux density is degenerate with a radially varying scattering phase function; therefore estimates of the ring's true width and edge slope may be highly uncertain. We detect large scale asymmetries in the disk, consistent with either the recent catastrophic disruption of a body with mass >1% the mass of Pluto, or disk warping due to strong interactions with the interstellar medium.

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment

PubMed Central

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-01-01

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density. PMID:27775627

Development and Application of a Wireless Sensor for Space Charge Density Measurement in an Ultra-High-Voltage, Direct-Current Environment.

PubMed

Xin, Encheng; Ju, Yong; Yuan, Haiwen

2016-10-20

A space charge density wireless measurement system based on the idea of distributed measurement is proposed for collecting and monitoring the space charge density in an ultra-high-voltage direct-current (UHVDC) environment. The proposed system architecture is composed of a number of wireless nodes connected with space charge density sensors and a base station. The space charge density sensor based on atmospheric ion counter method is elaborated and developed, and the ARM microprocessor and Zigbee radio frequency module are applied. The wireless network communication quality and the relationship between energy consumption and transmission distance in the complicated electromagnetic environment is tested. Based on the experimental results, the proposed measurement system demonstrates that it can adapt to the complex electromagnetic environment under the UHVDC transmission lines and can accurately measure the space charge density.

A space-time tensor formulation for continuum mechanics in general curvilinear, moving, and deforming coordinate systems

NASA Technical Reports Server (NTRS)

Avis, L. M.

1976-01-01

Tensor methods are used to express the continuum equations of motion in general curvilinear, moving, and deforming coordinate systems. The space-time tensor formulation is applicable to situations in which, for example, the boundaries move and deform. Placing a coordinate surface on such a boundary simplifies the boundary condition treatment. The space-time tensor formulation is also applicable to coordinate systems with coordinate surfaces defined as surfaces of constant pressure, density, temperature, or any other scalar continuum field function. The vanishing of the function gradient components along the coordinate surfaces may simplify the set of governing equations. In numerical integration of the equations of motion, the freedom of motion of the coordinate surfaces provides a potential for enhanced resolution of the continuum field function. An example problem of an incompressible, inviscid fluid with a top free surface is considered, where the surfaces of constant pressure (including the top free surface) are coordinate surfaces.

High efficiency thermionic converter studies

NASA Technical Reports Server (NTRS)

Huffman, F. N.; Sommer, A. H.; Balestra, C. L.; Briere, D. P.; Oettinger, P. E.

1976-01-01

The objective is to improve thermionic converter performance by means of reduced interelectrode losses, greater emitter capabilities, and lower collector work functions until the converter performance level is suitable for out-of-core space reactors and radioisotope generators. Electrode screening experiments have identified several promising collector materials. Back emission work function measurements of a ZnO collector in a thermionic diode have given values less than 1.3 eV. Diode tests were conducted over the range of temperatures of interest for space power applications. Enhanced mode converter experiments have included triodes operated in both the surface ionization and plasmatron modes. Pulsed triodes were studied as a function of pulse length, pulse potential, inert gas fill pressure, cesium pressure, spacing, emitter temperature and collector temperature. Current amplifications (i.e., mean output current/mean grid current) of several hundred were observed up to output current densities of one amp/sq cm. These data correspond to an equivalent arc drop less than 0.1 eV.

Electronic energy density in chemical reaction systems

NASA Astrophysics Data System (ADS)

Tachibana, Akitomo

2001-08-01

The energy of chemical reaction is visualized in real space using the electronic energy density nE(r⃗) associated with the electron density n(r⃗). The electronic energy density nE(r⃗) is decomposed into the kinetic energy density nT(r⃗), the external potential energy density nV(r⃗), and the interelectron potential energy density nW(r⃗). Using the electronic energy density nE(r⃗) we can pick up any point in a chemical reaction system and find how the electronic energy E is assigned to the selected point. We can then integrate the electronic energy density nE(r⃗) in any region R surrounding the point and find out the regional electronic energy ER to the global E. The kinetic energy density nT(r⃗) is used to identify the intrinsic shape of the reactants, the electronic transition state, and the reaction products along the course of the chemical reaction coordinate. The intrinsic shape is identified with the electronic interface S that discriminates the region RD of the electronic drop from the region RA of the electronic atmosphere in the density distribution of the electron gas. If the R spans the whole space, then the integral gives the total E. The regional electronic energy ER in thermodynamic ensemble is realized in electrochemistry as the intrinsic Volta electric potential φR and the intrinsic Herring-Nichols work function ΦR. We have picked up first a hydrogen-like atom for which we have analytical exact expressions of the relativistic kinetic energy density nTM(r⃗) and its nonrelativistic version nT(r⃗). These expressions are valid for any excited bound states as well as the ground state. Second, we have selected the following five reaction systems and show the figures of the nT(r⃗) as well as the other energy densities along the intrinsic reaction coordinates: a protonation reaction to He, addition reactions of HF to C2H4 and C2H2, hydrogen abstraction reactions of NH3+ from HF and NH3. Valence electrons possess their unique delocalized drop region remote from those heavily localized drop regions adhered to core electrons. The kinetic energy density nT(r⃗) and the tension density τ⃗S(r⃗) can vividly demonstrate the formation of the chemical bond. Various basic chemical concepts in these chemical reaction systems have been clearly visualized in real three-dimensional space.

Recovery of Spaceflight-induced Bone Loss: Bone Mineral Density after Long-Duration Missions as Fitted with an Exponential Function

NASA Technical Reports Server (NTRS)

Sibonga, J. D.; Evans, H. J.; Sung, H. G.; Spector, E. R.; Lang, T. F.; Oganov, V. S.; Bakulin, A. V.; Shackelford, L. C.; LeBlanc, A. D.

2007-01-01

The loss of bone mineral in NASA astronauts during spaceflight has been investigated throughout the more than 40 years of space travel. Consequently, it is a medical requirement at NASA Johnson Space Center (JSC) that changes in bone mass be monitored in crew members by measuring bone mineral density (BMD) with dual-energy x-ray absorptiometry (DXA) before and after flight on astronauts who serve on long-duration missions (4-6 months). We evaluated this repository of medical data to track whether there is recovery of bone mineral that was lost during spaceflight. Our analysis was supplemented by BMD data from cosmonauts ( by convention, a space traveler formally employed by the Russia Aviation and Space Agency or by the previous Soviet Union) who had also flown on long-duration missions. Data from a total of 45 individual crew members -- a small number of whom flew on more than one mission -- were used in this analysis. Changes in BMD (between 56 different sets of pre- and postflight measurements) were plotted as a function of time (days after landing). Plotted BMD changes were fitted to an exponential mathematical function that estimated: i) BMD change on landing day (day 0) and ii) the number of days after landing when 50% of the lost bone would be recovered ("50% recovery time") in the lumbar spine, trochanter, pelvis, femoral neck and calcaneus. In sum, averaged losses of bone mineral after long-duration spaceflight ranged between 2-9% across all sites with our recovery model predicting a 50% restoration of bone loss for all sites to be within 9 months.

Effect of Temperature on Formation and Stability of Shallow Trap at a Dielectric Interface of the Multilayer

NASA Astrophysics Data System (ADS)

Rogti, F.

2015-12-01

Space-charge behavior at dielectric interfaces in multilayer low-density polyethylene (LDPE) and fluorinated ethylene propylene (FEP) subjected to a direct-current (DC) field has been investigated as a function of temperature using the pulsed electroacoustic technique. A sandwich structure constituted by two nonidentical LDPE/FEP dielectric films was used to study the charging propensity of electrode/dielectric and dielectric/dielectric interfaces. The time dependence of the space-charge distribution was subsequently recorded at four temperatures, 20°C, 25°C, 40°C, and 60°C, under field (polarization) and short-circuit (depolarization) conditions. The experimental results demonstrate that temperature plays a significant role in the space-charge dynamics at the dielectric interface. It affects the charge injection, increases the charge mobility and electrical conductivity, and increases the density of shallow traps and trap filling. It is found that traps formed during polarization at high temperature do not remain stable after complete discharge of the multidielectric structure and when poled at low temperatures.

Globally optimal superconducting magnets part I: minimum stored energy (MSE) current density map.

PubMed

Tieng, Quang M; Vegh, Viktor; Brereton, Ian M

2009-01-01

An optimal current density map is crucial in magnet design to provide the initial values within search spaces in an optimization process for determining the final coil arrangement of the magnet. A strategy for obtaining globally optimal current density maps for the purpose of designing magnets with coaxial cylindrical coils in which the stored energy is minimized within a constrained domain is outlined. The current density maps obtained utilising the proposed method suggests that peak current densities occur around the perimeter of the magnet domain, where the adjacent peaks have alternating current directions for the most compact designs. As the dimensions of the domain are increased, the current density maps yield traditional magnet designs of positive current alone. These unique current density maps are obtained by minimizing the stored magnetic energy cost function and therefore suggest magnet coil designs of minimal system energy. Current density maps are provided for a number of different domain arrangements to illustrate the flexibility of the method and the quality of the achievable designs.

Ecological connectivity networks in rapidly expanding cities.

PubMed

Nor, Amal Najihah M; Corstanje, Ron; Harris, Jim A; Grafius, Darren R; Siriwardena, Gavin M

2017-06-01

Urban expansion increases fragmentation of the landscape. In effect, fragmentation decreases connectivity, causes green space loss and impacts upon the ecology and function of green space. Restoration of the functionality of green space often requires restoring the ecological connectivity of this green space within the city matrix. However, identifying ecological corridors that integrate different structural and functional connectivity of green space remains vague. Assessing connectivity for developing an ecological network by using efficient models is essential to improve these networks under rapid urban expansion. This paper presents a novel methodological approach to assess and model connectivity for the Eurasian tree sparrow ( Passer montanus ) and Yellow-vented bulbul ( Pycnonotus goiavier ) in three cities (Kuala Lumpur, Malaysia; Jakarta, Indonesia and Metro Manila, Philippines). The approach identifies potential priority corridors for ecological connectivity networks. The study combined circuit models, connectivity analysis and least-cost models to identify potential corridors by integrating structure and function of green space patches to provide reliable ecological connectivity network models in the cities. Relevant parameters such as landscape resistance and green space structure (vegetation density, patch size and patch distance) were derived from an expert and literature-based approach based on the preference of bird behaviour. The integrated models allowed the assessment of connectivity for both species using different measures of green space structure revealing the potential corridors and least-cost pathways for both bird species at the patch sites. The implementation of improvements to the identified corridors could increase the connectivity of green space. This study provides examples of how combining models can contribute to the improvement of ecological networks in rapidly expanding cities and demonstrates the usefulness of such models for biodiversity conservation and urban planning.

A simple scaling law for the equation of state and the radial distribution functions calculated by density-functional theory molecular dynamics

NASA Astrophysics Data System (ADS)

Danel, J.-F.; Kazandjian, L.

2018-06-01

It is shown that the equation of state (EOS) and the radial distribution functions obtained by density-functional theory molecular dynamics (DFT-MD) obey a simple scaling law. At given temperature, the thermodynamic properties and the radial distribution functions given by a DFT-MD simulation remain unchanged if the mole fractions of nuclei of given charge and the average volume per atom remain unchanged. A practical interest of this scaling law is to obtain an EOS table for a fluid from that already obtained for another fluid if it has the right characteristics. Another practical interest of this result is that an asymmetric mixture made up of light and heavy atoms requiring very different time steps can be replaced by a mixture of atoms of equal mass, which facilitates the exploration of the configuration space in a DFT-MD simulation. The scaling law is illustrated by numerical results.

Why do ultrasoft repulsive particles cluster and crystallize? Analytical results from density-functional theory.

PubMed

Likos, Christos N; Mladek, Bianca M; Gottwald, Dieter; Kahl, Gerhard

2007-06-14

We demonstrate the accuracy of the hypernetted chain closure and of the mean-field approximation for the calculation of the fluid-state properties of systems interacting by means of bounded and positive pair potentials with oscillating Fourier transforms. Subsequently, we prove the validity of a bilinear, random-phase density functional for arbitrary inhomogeneous phases of the same systems. On the basis of this functional, we calculate analytically the freezing parameters of the latter. We demonstrate explicitly that the stable crystals feature a lattice constant that is independent of density and whose value is dictated by the position of the negative minimum of the Fourier transform of the pair potential. This property is equivalent with the existence of clusters, whose population scales proportionally to the density. We establish that regardless of the form of the interaction potential and of the location on the freezing line, all cluster crystals have a universal Lindemann ratio Lf=0.189 at freezing. We further make an explicit link between the aforementioned density functional and the harmonic theory of crystals. This allows us to establish an equivalence between the emergence of clusters and the existence of negative Fourier components of the interaction potential. Finally, we make a connection between the class of models at hand and the system of infinite-dimensional hard spheres, when the limits of interaction steepness and space dimension are both taken to infinity in a particularly described fashion.

Analysis of Vertical Weighting Functions for Lidar Measurements of Atmospheric CO2 and O2

NASA Astrophysics Data System (ADS)

Kooi, S.; Mao, J.; Abshire, J. B.; Browell, E. V.; Weaver, C. J.; Kawa, S. R.

2011-12-01

Several NASA groups have developed integrated path differential absorption (IPDA) lidar approaches to measure atmospheric CO2 concentrations from space as a candidates for NASA's ASCENDS space mission. For example, the Goddard CO2 Sounder approach uses two pulsed lasers to simultaneously measure both CO2 and O2 absorption in the vertical path to the surface at a number of wavelengths across a CO2 line near 1572 nm and an O2 line doublet near 764 nm. The measurements of CO2 and O2 absorption allow computing their vertically weighted number densities and then their ratios for estimating CO2 concentration relative to dry air. Since both the CO2 and O2 densities and their absorption line-width decrease with altitude, the absorption response (or weighting function) varies with both altitude and absorption wavelength. We have used some standard atmospheres and HITRAN 2008 spectroscopy to calculate the vertical weighting functions for two CO2 lines near 1571 nm and the O2 lines near 764.7 and 1260 nm for candidate online wavelength selections for ASCENDS. For CO2, the primary candidate on-line wavelengths are 10-12 pm away from line center with the weighting function peaking in the atmospheric boundary layer to measure CO2 sources and sinks at the surface. Using another on-line wavelength 3-5 pm away from line center allows the weighting function to peak in the mid- to upper troposphere, which is sensitive to CO2 transport in the free atmosphere. The Goddard CO2 sounder team developed an airborne precursor version of a space instrument. During the summers of 2009, 2010 and 2011 it has participated in airborne measurement campaigns over a variety of different sites in the US, flying with other NASA ASCENDS lidar candidates along with accurate in-situ atmospheric sensors. All flights used altitude patterns with measurements at steps in altitudes between 3 and 13 km, along with spirals from 13 km altitude to near the surface. Measurements from in-situ sensors allowed an accurate characterization of the CO2 and dry air vertical density profiles for each flight. Using this data, we have also computed some representative vertical weighting functions for CO2 lines near 1572 nm and the and O2 lines near 764 and 1270 nm and compared to the weighting functions of the NASA Langley's Continuous-Wave Laser Absorption Spectrometer for several flights in the ASCENDS airborne campaigns. The analysis provides guidance for measurement wavelength selection, retrieval algorithm development and ASCENDS mission simulation studies. Details of the methodology and computations for the airborne and future space measurements will be presented.

Correcting pervasive errors in RNA crystallography through enumerative structure prediction.

PubMed

Chou, Fang-Chieh; Sripakdeevong, Parin; Dibrov, Sergey M; Hermann, Thomas; Das, Rhiju

2013-01-01

Three-dimensional RNA models fitted into crystallographic density maps exhibit pervasive conformational ambiguities, geometric errors and steric clashes. To address these problems, we present enumerative real-space refinement assisted by electron density under Rosetta (ERRASER), coupled to Python-based hierarchical environment for integrated 'xtallography' (PHENIX) diffraction-based refinement. On 24 data sets, ERRASER automatically corrects the majority of MolProbity-assessed errors, improves the average R(free) factor, resolves functionally important discrepancies in noncanonical structure and refines low-resolution models to better match higher-resolution models.

Biomedical Results of ISS Expeditions 1-12

NASA Technical Reports Server (NTRS)

Fogarty, Jennifer; Sams, Clarence F.

2007-01-01

A viewgraph presentation on biomedical data from International Space Station (ISS) Expeditions 1-12 is shown. The topics include: 1) ISS Expeditions 1-12; 2) Biomedical Data; 3) Physiological Assessments; 4) Bone Mineral Density; 5) Bone Mineral Density Recovery; 6) Orthostatic Tolerance; 7) Postural Stability Set of Sensory Organ Test 6; 8) Performance Assessment; 9) Aerobic Capacity of the Astronaut Corps; 10) Pre-flight Aerobic Fitness of ISS Astronauts; 11) In-flight and Post-flight Aerobic Capacity of the Astronaut Corps; and 12) ISS Functional Fitness Expeditions 1-12.

Gibbs measures based on 1d (an)harmonic oscillators as mean-field limits

NASA Astrophysics Data System (ADS)

Lewin, Mathieu; Nam, Phan Thành; Rougerie, Nicolas

2018-04-01

We prove that Gibbs measures based on 1D defocusing nonlinear Schrödinger functionals with sub-harmonic trapping can be obtained as the mean-field/large temperature limit of the corresponding grand-canonical ensemble for many bosons. The limit measure is supported on Sobolev spaces of negative regularity, and the corresponding density matrices are not trace-class. The general proof strategy is that of a previous paper of ours, but we have to complement it with Hilbert-Schmidt estimates on reduced density matrices.

Level density inputs in nuclear reaction codes and the role of the spin cutoff parameter

DOE PAGES

Voinov, A. V.; Grimes, S. M.; Brune, C. R.; ...

2014-09-03

Here, the proton spectrum from the 57Fe(α,p) reaction has been measured and analyzed with the Hauser-Feshbach model of nuclear reactions. Different input level density models have been tested. It was found that the best description is achieved with either Fermi-gas or constant temperature model functions obtained by fitting them to neutron resonance spacing and to discrete levels and using the spin cutoff parameter with much weaker excitation energy dependence than it is predicted by the Fermi-gas model.

Normal order and extended Wick theorem for a multiconfiguration reference wave function

NASA Astrophysics Data System (ADS)

Kutzelnigg, Werner; Mukherjee, Debashis

1997-07-01

A generalization of normal ordering and of Wick's theorem with respect to an arbitrary reference function Φ as some generalized "physical vacuum" is formulated in a different (but essentially equivalent) way than that suggested previously by one of the present authors. Guiding principles are that normal order operators with respect to any reference state must be expressible as linear combinations of those with respect to the genuine vacuum, that the vacuum expectation value of a normal order operator must vanish (with respect to the vacuum to which it is in normal order), and that the well-known formalism for a single Slater determinant as physical vacuum must be contained as a special case. The derivation is largely based on the concepts of "Quantum Chemistry in Fock space," which means that particle-number-conserving operators (excitation operators) play a central role. Nevertheless, the contraction rules in the frame of a generalized Wick theorem are derived, that hold for non-particle-number-conserving operators as well. The contraction rules are formulated and illustrated in terms of diagrams. The contractions involve the "residual n-particle density matrices" λ, which are the irreducible (non-factorizable) parts of the conventional n-particle density matrices γ, in the sense of a cumulant expansion for the density. A spinfree formulation is presented as well. The expression of the Hamiltonian in normal order with respect to a multiconfiguration reference function leads to a natural definition of a generalized Fock operator. MC-SCF-theory is easily worked out in this context. The paper concludes with a discussion of the excited configurations and the first-order interacting space, that underlies a perturbative coupled cluster type correction to the MCSCF function for an arbitrary reference function, and with general implications of the new formalism, that is related to "internally contracted multireference configuration interaction." The present generalization of normal ordering is not only valid for arbitrary reference functions, but also if the reference state is an ensemble state.

Multidimensional Skyrme-density-functional study of the spontaneous fission of 238U

DOE PAGES

Sadhukhan, J.; Mazurek, K.; Dobaczewski, J.; ...

2015-01-01

We determined the spontaneous fission lifetime of 238U by a minimization of the action integral in a three-dimensional space of collective variables. Apart from the mass-distribution multipole moments Q 20 (elongation) and Q 30 (left–right asymmetry), we also considered the pairing-fluctuation parameter λ 2 as a collective coordinate. The collective potential was obtained self-consistently using the Skyrme energy density functional SkM*. The inertia tensor was obtained within the nonperturbative cranking approximation to the adiabatic time-dependent Hartree–Fock–Bogoliubov approach. As a result, the pairing-fluctuation parameter λ 2 allowed us to control the pairing gap along the fission path, which significantly changed themore » spontaneous fission lifetime.« less

Time-dependent density-functional theory simulation of local currents in pristine and single-defect zigzag graphene nanoribbons

DOE Office of Scientific and Technical Information (OSTI.GOV)

He, Shenglai, E-mail: shenglai.he@vanderbilt.edu; Russakoff, Arthur; Li, Yonghui

2016-07-21

The spatial current distribution in H-terminated zigzag graphene nanoribbons (ZGNRs) under electrical bias is investigated using time-dependent density-functional theory solved on a real-space grid. A projected complex absorbing potential is used to minimize the effect of reflection at simulation cell boundary. The calculations show that the current flows mainly along the edge atoms in the hydrogen terminated pristine ZGNRs. When a vacancy is introduced to the ZGNRs, loop currents emerge at the ribbon edge due to electrons hopping between carbon atoms of the same sublattice. The loop currents hinder the flow of the edge current, explaining the poor electric conductancemore » observed in recent experiments.« less

Trial wave functions for ring-trapped ions and neutral atoms: Microscopic description of the quantum space-time crystal

NASA Astrophysics Data System (ADS)

Yannouleas, Constantine; Landman, Uzi

2017-10-01

A constructive theoretical platform for the description of quantum space-time crystals uncovers for N interacting and ring-confined rotating particles the existence of low-lying states with proper space-time crystal behavior. The construction of the corresponding many-body trial wave functions proceeds first via symmetry breaking at the mean-field level followed by symmetry restoration using projection techniques. The ensuing correlated many-body wave functions are stationary states and preserve the rotational symmetries, and at the same time they reflect the point-group symmetries of the mean-field crystals. This behavior results in the emergence of sequences of select magic angular momenta Lm. For angular-momenta away from the magic values, the trial functions vanish. Symmetry breaking beyond the mean-field level can be induced by superpositions of such good-Lm many-body stationary states. We show that superposing a pair of adjacent magic angular momenta states leads to formation of special broken-symmetry states exhibiting quantum space-time-crystal behavior. In particular, the corresponding particle densities rotate around the ring, showing undamped and nondispersed periodic crystalline evolution in both space and time. The experimental synthesis of such quantum space-time-crystal wave packets is predicted to be favored in the vicinity of ground-state energy crossings of the Aharonov-Bohm-type spectra accessed via an externally applied, natural or synthetic, magnetic field. These results are illustrated here for Coulomb-repelling fermionic ions and for a lump of contact-interaction attracting bosons.

Wood anatomical correlates with theoretical conductivity and wood density across China: evolutionary evidence of the functional differentiation of axial and radial parenchyma

PubMed Central

Zheng, Jingming; Martínez-Cabrera, Hugo I.

2013-01-01

Background and Aims In recent years considerable effort has focused on linking wood anatomy and key ecological traits. Studies analysing large databases have described how these ecological traits vary as a function of wood anatomical traits related to conduction and support, but have not considered how these functions interact with cells involved in storage of water and carbohydrates (i.e. parenchyma cells). Methods We analyzed, in a phylogenetic context, the functional relationship between cell types performing each of the three xylem functions (conduction, support and storage) and wood density and theoretical conductivity using a sample of approx. 800 tree species from China. Key Results Axial parenchyma and rays had distinct evolutionary correlation patterns. An evolutionary link was found between high conduction capacity and larger amounts of axial parenchyma that is probably related to water storage capacity and embolism repair, while larger amounts of ray tissue have evolved with increased mechanical support and reduced hydraulic capacity. In a phylogenetic principal component analysis this association of axial parenchyma with increased conduction capacity and rays with wood density represented orthogonal axes of variation. In multivariate space, however, the proportion of rays might be positively associated with conductance and negatively with wood density, indicating flexibility in these axes in species with wide rays. Conclusions The findings suggest that parenchyma types may differ in function. The functional axes represented by different cell types were conserved across lineages, suggesting a significant role in the ecological strategies of the angiosperms. PMID:23904446

Analytic Expressions for the Gravity Gradient Tensor of 3D Prisms with Depth-Dependent Density

NASA Astrophysics Data System (ADS)

Jiang, Li; Liu, Jie; Zhang, Jianzhong; Feng, Zhibing

2017-12-01

Variable-density sources have been paid more attention in gravity modeling. We conduct the computation of gravity gradient tensor of given mass sources with variable density in this paper. 3D rectangular prisms, as simple building blocks, can be used to approximate well 3D irregular-shaped sources. A polynomial function of depth can represent flexibly the complicated density variations in each prism. Hence, we derive the analytic expressions in closed form for computing all components of the gravity gradient tensor due to a 3D right rectangular prism with an arbitrary-order polynomial density function of depth. The singularity of the expressions is analyzed. The singular points distribute at the corners of the prism or on some of the lines through the edges of the prism in the lower semi-space containing the prism. The expressions are validated, and their numerical stability is also evaluated through numerical tests. The numerical examples with variable-density prism and basin models show that the expressions within their range of numerical stability are superior in computational accuracy and efficiency to the common solution that sums up the effects of a collection of uniform subprisms, and provide an effective method for computing gravity gradient tensor of 3D irregular-shaped sources with complicated density variation. In addition, the tensor computed with variable density is different in magnitude from that with constant density. It demonstrates the importance of the gravity gradient tensor modeling with variable density.

Structural-electromagnetic bidirectional coupling analysis of space large film reflector antennas

NASA Astrophysics Data System (ADS)

Zhang, Xinghua; Zhang, Shuxin; Cheng, ZhengAi; Duan, Baoyan; Yang, Chen; Li, Meng; Hou, Xinbin; Li, Xun

2017-10-01

As used for energy transmission, a space large film reflector antenna (SLFRA) is characterized by large size and enduring high power density. The structural flexibility and the microwave radiation pressure (MRP) will lead to the phenomenon of structural-electromagnetic bidirectional coupling (SEBC). In this paper, the SEBC model of SLFRA is presented, then the deformation induced by the MRP and the corresponding far field pattern deterioration are simulated. Results show that, the direction of the MRP is identical to the normal of the reflector surface, and the magnitude is proportional to the power density and the square of cosine incident angle. For a typical cosine function distributed electric field, the MRP is a square of cosine distributed across the diameter. The maximum deflections of SLFRA linearly increase with the increasing microwave power densities and the square of the reflector diameters, and vary inversely with the film thicknesses. When the reflector diameter becomes 100 m large and the microwave power density exceeds 102 W/cm2, the gain loss of the 6.3 μm-thick reflector goes beyond 0.75 dB. When the MRP-induced deflection degrades the reflector performance, the SEBC should be taken into account.

The Rapidity Density Distributions and Longitudinal Expansion Dynamics of Identified Pions from the STAR Beam Energy Scan

NASA Astrophysics Data System (ADS)

Flores, Christopher E.

2016-12-01

The Beam Energy Scan (BES) at the Relativistic Heavy-Ion Collider was proposed to characterize the properties of the medium produced in heavy-ion interactions over a broad range of baryon chemical potential. The aptitude of the STAR detector for mid-rapidity measurements has previously been leveraged to measure identified particle yields and spectra to extract bulk properties for the BES energies for | y | ≤ 0.1. However, to extract information on expansion dynamics and full phase space particle production, it is necessary to study identified particle rapidity density distributions. We present the first rapidity density distributions of identified pions from Au+Au collisions at √{sNN} = 7.7 , 11.5, and 19.6 GeV from the BES program as measured by the STAR detector. We use these distributions to obtain the full phase space yields of the pions to provide additional information of the system's chemistry. Further, we report the width of the rapidity density distributions compared to the width expected from Landau hydrodynamics. Finally, we interpret the results as a function of collision energy and discuss them in the context of previous energy scans done at the AGS and SPS.

DCMDN: Deep Convolutional Mixture Density Network

NASA Astrophysics Data System (ADS)

D'Isanto, Antonio; Polsterer, Kai Lars

2017-09-01

Deep Convolutional Mixture Density Network (DCMDN) estimates probabilistic photometric redshift directly from multi-band imaging data by combining a version of a deep convolutional network with a mixture density network. The estimates are expressed as Gaussian mixture models representing the probability density functions (PDFs) in the redshift space. In addition to the traditional scores, the continuous ranked probability score (CRPS) and the probability integral transform (PIT) are applied as performance criteria. DCMDN is able to predict redshift PDFs independently from the type of source, e.g. galaxies, quasars or stars and renders pre-classification of objects and feature extraction unnecessary; the method is extremely general and allows the solving of any kind of probabilistic regression problems based on imaging data, such as estimating metallicity or star formation rate in galaxies.

Locomotor function after long-duration space flight: effects and motor learning during recovery.

PubMed

Mulavara, Ajitkumar P; Feiveson, Alan H; Fiedler, James; Cohen, Helen; Peters, Brian T; Miller, Chris; Brady, Rachel; Bloomberg, Jacob J

2010-05-01

Astronauts returning from space flight and performing Earth-bound activities must rapidly transition from the microgravity-adapted sensorimotor state to that of Earth's gravity. The goal of the current study was to assess locomotor dysfunction and recovery of function after long-duration space flight using a test of functional mobility. Eighteen International Space Station crewmembers experiencing an average flight duration of 185 days performed the functional mobility test (FMT) pre-flight and post-flight. To perform the FMT, subjects walked at a self selected pace through an obstacle course consisting of several pylons and obstacles set up on a base of 10-cm-thick, medium-density foam for a total of six trials per test session. The primary outcome measure was the time to complete the course (TCC, in seconds). To assess the long-term recovery trend of locomotor function after return from space flight, a multilevel exponential recovery model was fitted to the log-transformed TCC data. All crewmembers exhibited altered locomotor function after space flight, with a median 48% increase in the TCC. From the fitted model we calculated that a typical subject would recover to 95% of his/her pre-flight level at approximately 15 days post-flight. In addition, to assess the early motor learning responses after returning from space flight, we modeled performance over the six trials during the first post-flight session by a similar multilevel exponential relation. We found a significant positive correlation between measures of long-term recovery and early motor learning (P < 0.001) obtained from the respective models. We concluded that two types of recovery processes influence an astronaut's ability to re-adapt to Earth's gravity environment. Early motor learning helps astronauts make rapid modifications in their motor control strategies during the first hours after landing. Further, this early motor learning appears to reinforce the adaptive realignment, facilitating re-adaptation to Earth's 1-g environment on return from space flight.

On the source location of radiation belt relativistic electrons

NASA Astrophysics Data System (ADS)

Selesnick, R. S.; Blake, J. B.

2000-02-01

Observations from the High Sensitivity Telescope (HIST) on Polar made around Janurary and May 1998 are used to constrain the source location of outer radiation belt relativistic electrons. Phase space densities calculated as a function of the three adiabatic invariants show positive radial gradients for L<4, suggestive of no source in that region. In particular, the peak intensity near L=3 of a large enhancement beginning on May 4, 1998, appears to have been formed by inward transport over a period of several days. For L>4, peaks in the radial dependence of the phase space density are suggestive of a local electron source that may be nonadiabatic acceleration or pitch angle scattering. However, discrepancies in the results obtained with different magnetic field models and at different local times make this a tentative conclusion.

Microscopic aspects of wetting using classical density functional theory

NASA Astrophysics Data System (ADS)

Yatsyshin, P.; Durán-Olivencia, M.-A.; Kalliadasis, S.

2018-07-01

Wetting is a rather efficient mechanism for nucleation of a phase (typically liquid) on the interface between two other phases (typically solid and gas). In many experimentally accessible cases of wetting, the interplay between the substrate structure, and the fluid–fluid and fluid–substrate intermolecular interactions brings about an entire ‘zoo’ of possible fluid configurations, such as liquid films with a thickness of a few nanometers, liquid nanodrops and liquid bridges. These fluid configurations are often associated with phase transitions occurring at the solid–gas interface and at lengths of just several molecular diameters away from the substrate. In this special issue article, we demonstrate how a fully microscopic classical density-functional framework can be applied to the efficient, rational and systematic exploration of the rich phase space of wetting phenomena. We consider a number of model prototype systems such as wetting on a planar wall, a chemically patterned wall and a wedge. Through density-functional computations we demonstrate that for these simply structured substrates the behaviour of the solid–gas interface is already highly complex and non-trivial.

Quantum entanglement in de Sitter space with a wall and the decoherence of bubble universes

NASA Astrophysics Data System (ADS)

Albrecht, Andreas; Kanno, Sugumi; Sasaki, Misao

2018-04-01

We study the effect of a bubble wall on the entanglement entropy of a free massive scalar field between two causally disconnected open charts in de Sitter space. We assume there is a delta-functional wall between the open charts. This can be thought of as a model of pair creation of bubble universes in de Sitter space. We first derive the Euclidean vacuum mode functions of the scalar field in the presence of the wall in the coordinates that respect the open charts. We then derive the Bogoliubov transformation between the Euclidean vacuum and the open chart vacua that makes the reduced density matrix diagonal. We find that larger walls lead to less entanglement. Our result may be regarded as evidence of decoherence of bubble universes from each other. We also note an interesting relationship between our results and discussions of the black hole firewall problem.

Constructing 1/omegaalpha noise from reversible Markov chains.

PubMed

Erland, Sveinung; Greenwood, Priscilla E

2007-09-01

This paper gives sufficient conditions for the output of 1/omegaalpha noise from reversible Markov chains on finite state spaces. We construct several examples exhibiting this behavior in a specified range of frequencies. We apply simple representations of the covariance function and the spectral density in terms of the eigendecomposition of the probability transition matrix. The results extend to hidden Markov chains. We generalize the results for aggregations of AR1-processes of C. W. J. Granger [J. Econometrics 14, 227 (1980)]. Given the eigenvalue function, there is a variety of ways to assign values to the states such that the 1/omegaalpha condition is satisfied. We show that a random walk on a certain state space is complementary to the point process model of 1/omega noise of B. Kaulakys and T. Meskauskas [Phys. Rev. E 58, 7013 (1998)]. Passing to a continuous state space, we construct 1/omegaalpha noise which also has a long memory.

Synthetic quorum sensing in model microcapsule colonies

NASA Astrophysics Data System (ADS)

Shum, Henry; Balazs, Anna C.

2017-08-01

Biological quorum sensing refers to the ability of cells to gauge their population density and collectively initiate a new behavior once a critical density is reached. Designing synthetic materials systems that exhibit quorum sensing-like behavior could enable the fabrication of devices with both self-recognition and self-regulating functionality. Herein, we develop models for a colony of synthetic microcapsules that communicate by producing and releasing signaling molecules. Production of the chemicals is regulated by a biomimetic negative feedback loop, the “repressilator” network. Through theory and simulation, we show that the chemical behavior of such capsules is sensitive to both the density and number of capsules in the colony. For example, decreasing the spacing between a fixed number of capsules can trigger a transition in chemical activity from the steady, repressed state to large-amplitude oscillations in chemical production. Alternatively, for a fixed density, an increase in the number of capsules in the colony can also promote a transition into the oscillatory state. This configuration-dependent behavior of the capsule colony exemplifies quorum-sensing behavior. Using our theoretical model, we predict the transitions from the steady state to oscillatory behavior as a function of the colony size and capsule density.

Studies of Ion Beam Charge Neutralization by Ferroelectric Plasma Sources

NASA Astrophysics Data System (ADS)

Stepanov, A.; Gilson, E. P.; Grisham, L.; Davidson, R. C.

2013-10-01

Space-charge forces limit the possible transverse compression of high perveance ion beams that are used in ion-beam-driven high energy density physics applications; the minimum radius to which a beam can be focused is an increasing function of perveance. The limit can be overcome if a plasma is introduced in the beam path between the focusing element and the target in order to neutralize the space charge of the beam. This concept has been implemented on the Neutralized Drift Compression eXperiment (NDCX) at LBNL using Ferroelectric Plasma Sources (FEPS). In our experiment at PPPL, we propagate a perveance-dominated ion beam through a FEPS to study the effect of the neutralizing plasma on the beam envelope and its evolution in time. A 30-60 keV space-charge-dominated Argon beam is focused with an Einzel lens into a FEPS located at the beam waist. The beam is intercepted downstream from the FEPS by a movable Faraday cup that provides time-resolved 2D current density profiles of the beam spot on target. We report results on: (a) dependence of charge neutralization on FEPS plasma density; (b) effects on beam emittance, and (c) time evolution of the beam envelope after the FEPS pulse. Research supported by the U.S. Department of Energy.

A Wigner Monte Carlo approach to density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sellier, J.M., E-mail: jeanmichel.sellier@gmail.com; Dimov, I.

2014-08-01

In order to simulate quantum N-body systems, stationary and time-dependent density functional theories rely on the capacity of calculating the single-electron wave-functions of a system from which one obtains the total electron density (Kohn–Sham systems). In this paper, we introduce the use of the Wigner Monte Carlo method in ab-initio calculations. This approach allows time-dependent simulations of chemical systems in the presence of reflective and absorbing boundary conditions. It also enables an intuitive comprehension of chemical systems in terms of the Wigner formalism based on the concept of phase-space. Finally, being based on a Monte Carlo method, it scales verymore » well on parallel machines paving the way towards the time-dependent simulation of very complex molecules. A validation is performed by studying the electron distribution of three different systems, a Lithium atom, a Boron atom and a hydrogenic molecule. For the sake of simplicity, we start from initial conditions not too far from equilibrium and show that the systems reach a stationary regime, as expected (despite no restriction is imposed in the choice of the initial conditions). We also show a good agreement with the standard density functional theory for the hydrogenic molecule. These results demonstrate that the combination of the Wigner Monte Carlo method and Kohn–Sham systems provides a reliable computational tool which could, eventually, be applied to more sophisticated problems.« less

Reliability of high I/O high density CCGA interconnect electronic packages under extreme thermal environments

NASA Astrophysics Data System (ADS)

Ramesham, Rajeshuni

2012-03-01

Ceramic column grid array (CCGA) packages have been increasing in use based on their advantages such as high interconnect density, very good thermal and electrical performances, compatibility with standard surfacemount packaging assembly processes, and so on. CCGA packages are used in space applications such as in logic and microprocessor functions, telecommunications, payload electronics, and flight avionics. As these packages tend to have less solder joint strain relief than leaded packages or more strain relief over lead-less chip carrier packages, the reliability of CCGA packages is very important for short-term and long-term deep space missions. We have employed high density CCGA 1152 and 1272 daisy chained electronic packages in this preliminary reliability study. Each package is divided into several daisy-chained sections. The physical dimensions of CCGA1152 package is 35 mm x 35 mm with a 34 x 34 array of columns with a 1 mm pitch. The dimension of the CCGA1272 package is 37.5 mm x 37.5 mm with a 36 x 36 array with a 1 mm pitch. The columns are made up of 80% Pb/20%Sn material. CCGA interconnect electronic package printed wiring polyimide boards have been assembled and inspected using non-destructive x-ray imaging techniques. The assembled CCGA boards were subjected to extreme temperature thermal atmospheric cycling to assess their reliability for future deep space missions. The resistance of daisy-chained interconnect sections were monitored continuously during thermal cycling. This paper provides the experimental test results of advanced CCGA packages tested in extreme temperature thermal environments. Standard optical inspection and x-ray non-destructive inspection tools were used to assess the reliability of high density CCGA packages for deep space extreme temperature missions.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory.

PubMed

Inkaya, Ersin; Dinçer, Muharrem; Sahan, Emine; Yıldırım, Ismail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, (1)H NMR, (13)C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z=2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values. Copyright © 2013 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic and structural characterization of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine with theoretical calculations using density functional theory

NASA Astrophysics Data System (ADS)

İnkaya, Ersin; Dinçer, Muharrem; Şahan, Emine; Yıldırım, İsmail

2013-10-01

In this paper, we will report a combined experimental and theoretical investigation of the molecular structure and spectroscopic parameters (FT-IR, 1H NMR, 13C NMR) of 5-benzoyl-4-phenyl-2-methylthio-1H-pyrimidine. The compound crystallizes in the triclinic space group P-1 with Z = 2. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d,p) and 6-311++G(d,p) basis sets in ground state and compared with the experimental data. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential (ESP). Also, non-linear optical properties of the title compound were performed at B3LYP/6-311++G(d,p) level. The theoretical results showed an excellent agreement with the experimental values.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, Jianwei; Yang, Zenghui; Peng, Haowei

The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively charged background, and the latter only one electron bound to the proton. The uniform electron gas was used to derive the local spin density approximation to the exchange-correlation functional that undergirds the development of the Kohn-Sham density functional theory. We show here that the ground-state exchange-correlation energies of the hydrogen atom and many other 1- and 2-electron systems are modeled surprisingly well by a different local spin densitymore » approximation (LSDA0). LSDA0 is constructed to satisfy exact constraints but agrees surprisingly well with the exact results for a uniform two-electron density in a finite, curved three-dimensional space. We also apply LSDA0 to excited or noded 1-electron densities, where it works less well. Furthermore, we show that the localization of the exact exchange hole for a 1- or 2-electron ground state can be measured by the ratio of the exact exchange energy to its optimal lower bound.« less

Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal

NASA Astrophysics Data System (ADS)

Usvyat, Denis; Maschio, Lorenzo; Manby, Frederick R.; Casassa, Silvia; Schütz, Martin; Pisani, Cesare

2007-08-01

A density fitting scheme for calculating electron repulsion integrals used in local second order Møller-Plesset perturbation theory for periodic systems (DFP) is presented. Reciprocal space techniques are systematically adopted, for which the use of Poisson fitting functions turned out to be instrumental. The role of the various parameters (truncation thresholds, density of the k net, Coulomb versus overlap metric, etc.) on computational times and accuracy is explored, using as test cases primitive-cell- and conventional-cell-diamond, proton-ordered ice, crystalline carbon dioxide, and a three-layer slab of magnesium oxide. Timings and results obtained when the electron repulsion integrals are calculated without invoking the DFP approximation, are taken as the reference. It is shown that our DFP scheme is both accurate and very efficient once properly calibrated. The lattice constant and cohesion energy of the CO2 crystal are computed to illustrate the capabilities of providing a physically correct description also for weakly bound crystals, in strong contrast to present density functional approaches.

Suppression of phase mixing in drift-kinetic plasma turbulence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Parker, J. T., E-mail: joseph.parker@stfc.ac.uk; OCIAM, Mathematical Institute, University of Oxford, Andrew Wiles Building, Radcliffe Observatory Quarter, Woodstock Road, Oxford OX2 6GG; Brasenose College, Radcliffe Square, Oxford OX1 4AJ

2016-07-15

Transfer of free energy from large to small velocity-space scales by phase mixing leads to Landau damping in a linear plasma. In a turbulent drift-kinetic plasma, this transfer is statistically nearly canceled by an inverse transfer from small to large velocity-space scales due to “anti-phase-mixing” modes excited by a stochastic form of plasma echo. Fluid moments (density, velocity, and temperature) are thus approximately energetically isolated from the higher moments of the distribution function, so phase mixing is ineffective as a dissipation mechanism when the plasma collisionality is small.

Reduced event-related current density in the anterior cingulate cortex in schizophrenia.

PubMed

Mulert, C; Gallinat, J; Pascual-Marqui, R; Dorn, H; Frick, K; Schlattmann, P; Mientus, S; Herrmann, W M; Winterer, G

2001-04-01

There is good evidence from neuroanatomic postmortem and functional imaging studies that dysfunction of the anterior cingulate cortex plays a prominent role in the pathophysiology of schizophrenia. So far, no electrophysiological localization study has been performed to investigate this deficit. We investigated 18 drug-free schizophrenic patients and 25 normal subjects with an auditory choice reaction task and measured event-related activity with 19 electrodes. Estimation of the current source density distribution in Talairach space was performed with low-resolution electromagnetic tomography (LORETA). In normals, we could differentiate between an early event-related potential peak of the N1 (90-100 ms) and a later N1 peak (120-130 ms). Subsequent current-density LORETA analysis in Talairach space showed increased activity in the auditory cortex area during the first N1 peak and increased activity in the anterior cingulate gyrus during the second N1 peak. No activation difference was observed in the auditory cortex between normals and patients with schizophrenia. However, schizophrenics showed significantly less anterior cingulate gyrus activation and slowed reaction times. Our results confirm previous findings of an electrical source in the anterior cingulate and an anterior cingulate dysfunction in schizophrenics. Our data also suggest that anterior cingulate function in schizophrenics is disturbed at a relatively early time point in the information-processing stream (100-140 ms poststimulus). Copyright 2001 Academic Press.

Spatial distribution of nuclei in progressive nucleation: Modeling and application

NASA Astrophysics Data System (ADS)

Tomellini, Massimo

2018-04-01

Phase transformations ruled by non-simultaneous nucleation and growth do not lead to random distribution of nuclei. Since nucleation is only allowed in the untransformed portion of space, positions of nuclei are correlated. In this article an analytical approach is presented for computing pair-correlation function of nuclei in progressive nucleation. This quantity is further employed for characterizing the spatial distribution of nuclei through the nearest neighbor distribution function. The modeling is developed for nucleation in 2D space with power growth law and it is applied to describe electrochemical nucleation where correlation effects are significant. Comparison with both computer simulations and experimental data lends support to the model which gives insights into the transition from Poissonian to correlated nearest neighbor probability density.

Using time-dependent density functional theory in real time for calculating electronic transport

NASA Astrophysics Data System (ADS)

Schaffhauser, Philipp; Kümmel, Stephan

2016-01-01

We present a scheme for calculating electronic transport within the propagation approach to time-dependent density functional theory. Our scheme is based on solving the time-dependent Kohn-Sham equations on grids in real space and real time for a finite system. We use absorbing and antiabsorbing boundaries for simulating the coupling to a source and a drain. The boundaries are designed to minimize the effects of quantum-mechanical reflections and electrical polarization build-up, which are the major obstacles when calculating transport by applying an external bias to a finite system. We show that the scheme can readily be applied to real molecules by calculating the current through a conjugated molecule as a function of time. By comparing to literature results for the conjugated molecule and to analytic results for a one-dimensional model system we demonstrate the reliability of the concept.

Anisotropy of stress correlation in two-dimensional liquids and a pseudospin model

DOE PAGES

Wu, Bin; Iwashita, Takuya; Egami, Takeshi

2015-11-04

Liquids are condensed matter in which atoms are strongly correlated in position and momentum. The atomic pair density function (PDF) is used often in describing such correlation. However, elucidation of many properties requires higher degrees of correlation than the pair correlation. For instance, viscosity depends upon the stress correlations in space and time. We examine the cross correlation between the stress correlation at the atomic level and the PDF for two-dimensional liquids. We introduce the concept of the stress-resolved pair distribution function (SRPDF) that uses the sign of atomic-level stress as a selection rule to include particles from density correlations.more » The connection between SRPDFs and stress correlation function is explained through an approximation in which the shear stress is replaced by a pseudospin. Lastly, we further assess the possibility of interpreting the long-range stress correlation as a consequence of short-range Ising-like pseudospin interactions.« less

Homogeneous quantum electrodynamic turbulence

NASA Technical Reports Server (NTRS)

Shebalin, John V.

1992-01-01

The electromagnetic field equations and Dirac equations for oppositely charged wave functions are numerically time-integrated using a spatial Fourier method. The numerical approach used, a spectral transform technique, is based on a continuum representation of physical space. The coupled classical field equations contain a dimensionless parameter which sets the strength of the nonlinear interaction (as the parameter increases, interaction volume decreases). For a parameter value of unity, highly nonlinear behavior in the time-evolution of an individual wave function, analogous to ideal fluid turbulence, is observed. In the truncated Fourier representation which is numerically implemented here, the quantum turbulence is homogeneous but anisotropic and manifests itself in the nonlinear evolution of equilibrium modal spatial spectra for the probability density of each particle and also for the electromagnetic energy density. The results show that nonlinearly interacting fermionic wave functions quickly approach a multi-mode, dynamic equilibrium state, and that this state can be determined by numerical means.

On the nonlocal predictions of quantum optics

NASA Technical Reports Server (NTRS)

Marshall, Trevor W.; Santos, Emilio; Vidiella-Barranco, Antonio

1994-01-01

We give a definition of locality in quantum optics based upon Bell's work, and show that locality has been violated in no experiment performed up to now. We argue that the interpretation of the Wigner function as a probability density gives a very attractive local realistic picture of quantum optics provided that this function is nonnegative. We conjecture that this is the case for all states which can be realized in the laboratory. In particular, we believe that the usual representation of 'single photon states' by a Fock state of the Hilbert space is not correct and that a more physical, although less simple mathematically, representation involves density matrices. We study in some detail the experiment showing anticorrelation after a beam splitter and prove that it naturally involves a positive Wigner function. Our (quantum) predictions for this experiment disagree with the ones reported in the literature.

The ordering of symmetric diblock copolymers: A comparison of self-consistent-field and density functional approaches

NASA Astrophysics Data System (ADS)

Nath, Shyamal K.; McCoy, John D.; Curro, John G.; Saunders, Randall S.

1997-02-01

Polymer reference interaction site model (PRISM) based density functional (DF) theory is used to evaluate the structure and thermodynamics of structurally symmetric, freely jointed, diblock chains with 0.50 volume fraction. These results are compared to the results of self-consistent-field (SCF) theory. Agreement between the predictions of the SCF and DF theories is found for the lamella spacing well above the order-disorder transition (ODT) and for the qualitative behavior of the interfacial thickness as a function of both chain length and Flory-Huggins χ parameter. Disagreement is found for the magnitude of the interfacial thickness where DF theory indicates that the thickness is 1.7±0.2 times larger than that predicted by SCF theory. It appears that behavior on the monomer length scale is sensitive to system specific details which are neglected by SCF theory.

The atomic scale structure of CXV carbon: wide-angle x-ray scattering and modeling studies.

PubMed

Hawelek, L; Brodka, A; Dore, J C; Honkimaki, V; Burian, A

2013-11-13

The disordered structure of commercially available CXV activated carbon produced from finely powdered wood-based carbon has been studied using the wide-angle x-ray scattering technique, molecular dynamics and density functional theory simulations. The x-ray scattering data has been converted to the real space representation in the form of the pair correlation function via the Fourier transform. Geometry optimizations using classical molecular dynamics based on the reactive empirical bond order potential and density functional theory at the B3LYP/6-31g* level have been performed to generate nanoscale models of CXV carbon consistent with the experimental data. The final model of the structure comprises four chain-like and buckled graphitic layers containing a small percentage of four-fold coordinated atoms (sp(3) defects) in each layer. The presence of non-hexagonal rings in the atomic arrangement has been also considered.

Two-dimensional relativistic space charge limited current flow in the drift space

NASA Astrophysics Data System (ADS)

Liu, Y. L.; Chen, S. H.; Koh, W. S.; Ang, L. K.

2014-04-01

Relativistic two-dimensional (2D) electrostatic (ES) formulations have been derived for studying the steady-state space charge limited (SCL) current flow of a finite width W in a drift space with a gap distance D. The theoretical analyses show that the 2D SCL current density in terms of the 1D SCL current density monotonically increases with D/W, and the theory recovers the 1D classical Child-Langmuir law in the drift space under the approximation of uniform charge density in the transverse direction. A 2D static model has also been constructed to study the dynamical behaviors of the current flow with current density exceeding the SCL current density, and the static theory for evaluating the transmitted current fraction and minimum potential position have been verified by using 2D ES particle-in-cell simulation. The results show the 2D SCL current density is mainly determined by the geometrical effects, but the dynamical behaviors of the current flow are mainly determined by the relativistic effect at the current density exceeding the SCL current density.

Combining various space geodetic techniques for regional modeling of ionospheric electron density over Iran

NASA Astrophysics Data System (ADS)

Zare, Saeed; Alizadeh, M. Mahdi; Schuh, Harald

2017-04-01

Ionosphere is a layer of the upper atmosphere, between the thermosphere and the exosphere, distinguished because it is ionized by solar radiation. As an important part of human living environment, ionosphere affects our modern society in many ways. International broadcasters use this medium to reflect radio signals back toward the Earth. Ionosphere provides long range capabilities for commercial ship-to-shore communications, for trans-oceanic aircraft links, and for military communication and surveillance systems. Space geodetic techniques have turned into a capable tool for studying the ionosphere in the last decades. Up to now, two dimensional (2-D) models of vertical TEC (VTEC) have been widely developed and used by different communities; however, due to the fact that these models provide information about the integral of the whole electron content along the vertical or slant ray path, these maps are not useful when information about the ionosphere at different altitude is required. The aim of this study is to develop three dimensional (3-D) regional model of electron density by using combination of various space geodetic techniques. B-Spline basis functions are used for longitude and latitude variations of the electron density and Chapman profile function for altitude variations. The National Cartographic Center of Iran (NCC) has established a network of one hundred GPS stations: The Iranian Permanent GPS Network for Geodynamics (IPGN). The main task of the GPS stations is to collect and store raw GPS data and send it to Tehran processing center on a daily basis for final processing. The required data for our investigation are ground based measurements of permanent GPS stations over Iran and radio occultation data from Formosat-3/Cosmic for region of interest. We expect to increase accuracy and reliability of final model by integrating different observation techniques.

Shielding in ungated field emitter arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harris, J. R.; Jensen, K. L.; Shiffler, D. A.

Cathodes consisting of arrays of high aspect ratio field emitters are of great interest as sources of electron beams for vacuum electronic devices. The desire for high currents and current densities drives the cathode designer towards a denser array, but for ungated emitters, denser arrays also lead to increased shielding, in which the field enhancement factor β of each emitter is reduced due to the presence of the other emitters in the array. To facilitate the study of these arrays, we have developed a method for modeling high aspect ratio emitters using tapered dipole line charges. This method can bemore » used to investigate proximity effects from similar emitters an arbitrary distance away and is much less computationally demanding than competing simulation approaches. Here, we introduce this method and use it to study shielding as a function of array geometry. Emitters with aspect ratios of 10{sup 2}–10{sup 4} are modeled, and the shielding-induced reduction in β is considered as a function of tip-to-tip spacing for emitter pairs and for large arrays with triangular and square unit cells. Shielding is found to be negligible when the emitter spacing is greater than the emitter height for the two-emitter array, or about 2.5 times the emitter height in the large arrays, in agreement with previously published results. Because the onset of shielding occurs at virtually the same emitter spacing in the square and triangular arrays, the triangular array is preferred for its higher emitter density at a given emitter spacing. The primary contribution to shielding in large arrays is found to come from emitters within a distance of three times the unit cell spacing for both square and triangular arrays.« less

Free Energy Calculations of Crystalline Hard Sphere Complexes Using Density Functional Theory

DOE PAGES

Gunawardana, K. G.S.H.; Song, Xueyu

2014-12-22

Recently developed fundamental measure density functional theory (FMT) is used to study binary hard sphere (HS) complexes in crystalline phases. By comparing the excess free energy, pressure and phase diagram, we show that the fundamental measure functional yields good agreements to the available simulation results of AB, AB 2 and AB 13 crystals. Additionally, we use this functional to study the HS models of five binary crystals, Cu 5Zr(C15 b), Cu 51Zr 14(β), Cu 10Zr 7(φ), CuZr(B2) and CuZr 2 (C11 b), which are observed in the Cu-Zr system. The FMT functional gives well behaved minimum for most of themore » hard sphere crystal complexes in the two dimensional Gaussian space, namely a crystalline phase. However, the current version of FMT functional (white Bear) fails to give a stable minimum for the structure Cu 10Zr 7(φ). We argue that the observed solid phases for the HS models of the Cu-Zr system are true thermodynamic stable phases and can be used as a reference system in perturbation calculations.« less

Flight Performance of an Advanced Thermal Protection Material: Toughened Uni-Piece Fibrous Insulation

NASA Technical Reports Server (NTRS)

Leiser, Daniel B.; Gordon, Michael P.; Rasky, Daniel J. (Technical Monitor)

1995-01-01

The flight performance of a new class of low density, high temperature thermal protection materials (TPM) is described and compared to "standard" Space Shuttle TPM. This new functionally gradient material designated as Toughened Uni-Piece Fibrous Insulation (TUFI), was bonded on a removable panel attached to the base heat shield of Orbiter 105, Endeavour.

Flight Performance of an Advanced Thermal Protection Material: Toughened Uni-Piece Fibrous Insulation

NASA Technical Reports Server (NTRS)

Leiser, Daniel B.; Gordon, Michael P.; Rasky, Daniel J. (Technical Monitor)

1995-01-01

The flight performance of a new class of low density, high temperature, thermal protection materials (TPM), is described and compared to "standard" Space Shuttle TPM. This new functionally gradient material designated as Toughened Uni-Piece Fibrous Insulation (TUFI), was bonded on a removable panel attached to the base heatshield of Orbiter 105, Endeavor.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis.

PubMed

Gustafsson, Alexander; Paulsson, Magnus

2017-12-20

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Paulsson, Magnus

2017-12-01

We present a method used to intuitively interpret the scanning tunneling microscopy (STM) contrast by investigating individual wave functions originating from the substrate and tip side. We use localized basis orbital density functional theory, and propagate the wave functions into the vacuum region at a real-space grid, including averaging over the lateral reciprocal space. Optimization by means of the method of Lagrange multipliers is implemented to perform a unitary transformation of the wave functions in the middle of the vacuum region. The method enables (i) reduction of the number of contributing tip-substrate wave function combinations used in the corresponding transmission matrix, and (ii) to bundle up wave functions with similar symmetry in the lateral plane, so that (iii) an intuitive understanding of the STM contrast can be achieved. The theory is applied to a CO dimer adsorbed on a Cu(1 1 1) surface scanned by a single-atom Cu tip, whose STM image is discussed in detail by the outlined method.

Weak annihilation cusp inside the dark matter spike about a black hole.

PubMed

Shapiro, Stuart L; Shelton, Jessie

2016-06-15

We reinvestigate the effect of annihilations on the distribution of collisionless dark matter (DM) in a spherical density spike around a massive black hole. We first construct a very simple, pedagogic, analytic model for an isotropic phase space distribution function that accounts for annihilation and reproduces the "weak cusp" found by Vasiliev for DM deep within the spike and away from its boundaries. The DM density in the cusp varies as r -1/2 for s -wave annihilation, where r is the distance from the central black hole, and is not a flat "plateau" profile. We then extend this model by incorporating a loss cone that accounts for the capture of DM particles by the hole. The loss cone is implemented by a boundary condition that removes capture orbits, resulting in an anisotropic distribution function. Finally, we evolve an initial spike distribution function by integrating the Boltzmann equation to show how the weak cusp grows and its density decreases with time. We treat two cases, one for s -wave and the other for p -wave DM annihilation, adopting parameters characteristic of the Milky Way nuclear core and typical WIMP models for DM. The cusp density profile for p -wave annihilation is weaker, varying like ~ r -0.34 , but is still not a flat plateau.

Density of a semigroup in a Banach space

NASA Astrophysics Data System (ADS)

Borodin, P. A.

2014-12-01

We study conditions on a set M in a Banach space X which are necessary or sufficient for the set R(M) of all sums x_1+\\dots+x_n, x_k\\in M, to be dense in X. We distinguish conditions under which the closure \\overline{R(M)} is an additive subgroup of X, and conditions under which this additive subgroup is dense in X. In particular, we prove that if M is a closed rectifiable curve in a uniformly convex and uniformly smooth Banach space X, and does not lie in a closed half-space \\{x\\in X\\colon f(x)≥0\\}, f\\in X^*, and is minimal in the sense that every proper subarc of M lies in an open half-space \\{x\\in X\\colon f(x)>0\\}, then \\overline{R(M)}=X. We apply our results to questions of approximation in various function spaces.

Vestibular-related neuroscience and manned space flight

NASA Technical Reports Server (NTRS)

Igarashi, Makoto

1988-01-01

The effects of weightlessness on the human vestibular system are examined, reviewing the results of recent investigations. The functional, neurophysiological, and neurochemical changes which occur during adaptation to weightlessness are discussed; theoretical models proposed to explain the underlying mechanism are outlined; and particular attention is given to the author's experiments on squirrel monkeys. There, good correlations were found between (1) the recovery of locomotor balance function in the acute compensation phase after unilateral labyrinthectomy and (2) the bilateral imbalance in the optical density of GABA-like immunoreactivity.

Power spectrum precision for redshift space distortions

NASA Astrophysics Data System (ADS)

Linder, Eric V.; Samsing, Johan

2013-02-01

Redshift space distortions in galaxy clustering offer a promising technique for probing the growth rate of structure and testing dark energy properties and gravity. We consider the issue of to what accuracy they need to be modeled in order not to unduly bias cosmological conclusions. Fitting for nonlinear and redshift space corrections to the linear theory real space density power spectrum in bins in wavemode, we analyze both the effect of marginalizing over these corrections and of the bias due to not correcting them fully. While naively subpercent accuracy is required to avoid bias in the unmarginalized case, in the fitting approach the Kwan-Lewis-Linder reconstruction function for redshift space distortions is found to be accurately selfcalibrated with little degradation in dark energy and gravity parameter estimation for a next generation galaxy redshift survey such as BigBOSS.

Functional connectivity analysis in EEG source space: The choice of method

PubMed Central

Knyazeva, Maria G.

2017-01-01

Functional connectivity (FC) is among the most informative features derived from EEG. However, the most straightforward sensor-space analysis of FC is unreliable owing to volume conductance effects. An alternative—source-space analysis of FC—is optimal for high- and mid-density EEG (hdEEG, mdEEG); however, it is questionable for widely used low-density EEG (ldEEG) because of inadequate surface sampling. Here, using simulations, we investigate the performance of the two source FC methods, the inverse-based source FC (ISFC) and the cortical partial coherence (CPC). To examine the effects of localization errors of the inverse method on the FC estimation, we simulated an oscillatory source with varying locations and SNRs. To compare the FC estimations by the two methods, we simulated two synchronized sources with varying between-source distance and SNR. The simulations were implemented for hdEEG, mdEEG, and ldEEG. We showed that the performance of both methods deteriorates for deep sources owing to their inaccurate localization and smoothing. The accuracy of both methods improves with the increasing between-source distance. The best ISFC performance was achieved using hd/mdEEG, while the best CPC performance was observed with ldEEG. In conclusion, with hdEEG, ISFC outperforms CPC and therefore should be the preferred method. In the studies based on ldEEG, the CPC is a method of choice. PMID:28727750

Thermostatistical description of gas mixtures from space partitions

NASA Astrophysics Data System (ADS)

Rohrmann, R. D.; Zorec, J.

2006-10-01

The new mathematical framework based on the free energy of pure classical fluids presented by Rohrmann [Physica A 347, 221 (2005)] is extended to multicomponent systems to determine thermodynamic and structural properties of chemically complex fluids. Presently, the theory focuses on D -dimensional mixtures in the low-density limit (packing factor η<0.01 ). The formalism combines the free-energy minimization technique with space partitions that assign an available volume v to each particle. v is related to the closeness of the nearest neighbor and provides a useful tool to evaluate the perturbations experimented by particles in a fluid. The theory shows a close relationship between statistical geometry and statistical mechanics. New, unconventional thermodynamic variables and mathematical identities are derived as a result of the space division. Thermodynamic potentials μil , conjugate variable of the populations Nil of particles class i with the nearest neighbors of class l are defined and their relationships with the usual chemical potentials μi are established. Systems of hard spheres are treated as illustrative examples and their thermodynamics functions are derived analytically. The low-density expressions obtained agree nicely with those of scaled-particle theory and Percus-Yevick approximation. Several pair distribution functions are introduced and evaluated. Analytical expressions are also presented for hard spheres with attractive forces due to Kac-tails and square-well potentials. Finally, we derive general chemical equilibrium conditions.

Effect of van der Waals interactions on the structural and binding properties of GaSe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

Discharge Characterization of 40 cm-Microwave ECR Ion Source and Neutralizer

NASA Technical Reports Server (NTRS)

Foster, John E.; Patterson, Michael J.; Britton, Melissa

2003-01-01

Discharge characteristics of a 40 cm, 2.45 GHz Electron Cyclotron Resonance (ECR) ion thruster discharge chamber and neutralizer were acquired. Thruster bulk discharge plasma characteristics were assessed using a single Langmuir probe. Total extractable ion current was measured as a function of input microwave power and flow rate. Additionally, radial ion current density profiles at the thruster.s exit plane were characterized using five equally spaced Faraday probes. Distinct low and high density operating modes were observed as discharge input power was varied from 0 to 200 W. In the high mode, extractable ion currents as high as 0.82 A were measured. Neutralizer emission current was characterized as a function of flow rate and microwave power. Neutralizer extraction currents as high as 0.6 A were measured.

Dynamics of the Trapped Electron Phase Space Density in Relation to the Wave Activity in the Inner Magnetosphere

NASA Astrophysics Data System (ADS)

Vassiliadis, D.; Green, J.

2008-05-01

The phase space density fe of the radiation belt electron population is reconstructed based on measurements made by POLAR/HIST. The density peaks in invariant space (mu, K, L*) are shown to be responding to changes in the solar wind velocity and density, and the interplanetary magnetic field. We have associated specific types of storms with the appearance of peaks thereby producing a climatology of fe. We will report on comparing the phase space density changes during these storms to the ULF wave power in the inner magnetosphere remote- sensed by the IMAGE magnetometer array and related properties of the wave environment.

Cone Photoreceptor Irregularity on Adaptive Optics Scanning Laser Ophthalmoscopy Correlates With Severity of Diabetic Retinopathy and Macular Edema

PubMed Central

Lammer, Jan; Prager, Sonja G.; Cheney, Michael C.; Ahmed, Amel; Radwan, Salma H.; Burns, Stephen A.; Silva, Paolo S.; Sun, Jennifer K.

2016-01-01

Purpose To determine whether cone density, spacing, or regularity in eyes with and without diabetes (DM) as assessed by high-resolution adaptive optics scanning laser ophthalmoscopy (AOSLO) correlates with presence of diabetes, diabetic retinopathy (DR) severity, or presence of diabetic macular edema (DME). Methods Participants with type 1 or 2 DM and healthy controls underwent AOSLO imaging of four macular regions. Cone assessment was performed by independent graders for cone density, packing factor (PF), nearest neighbor distance (NND), and Voronoi tile area (VTA). Regularity indices (mean/SD) of NND (RI-NND) and VTA (RI-VTA) were calculated. Results Fifty-three eyes (53 subjects) were assessed. Mean ± SD age was 44 ± 12 years; 81% had DM (duration: 22 ± 13 years; glycated hemoglobin [HbA1c]: 8.0 ± 1.7%; DM type 1: 72%). No significant relationship was found between DM, HbA1c, or DR severity and cone density or spacing parameters. However, decreased regularity of cone arrangement in the macular quadrants was correlated with presence of DM (RI-NND: P = 0.04; RI-VTA: P = 0.04), increasing DR severity (RI-NND: P = 0.04), and presence of DME (RI-VTA: P = 0.04). Eyes with DME were associated with decreased density (P = 0.04), PF (P = 0.03), and RI-VTA (0.04). Conclusions Although absolute cone density and spacing don't appear to change substantially in DM, decreased regularity of the cone arrangement is consistently associated with the presence of DM, increasing DR severity, and DME. Future AOSLO evaluation of cone regularity is warranted to determine whether these changes are correlated with, or predict, anatomic or functional deficits in patients with DM. PMID:27926754

Cone Photoreceptor Irregularity on Adaptive Optics Scanning Laser Ophthalmoscopy Correlates With Severity of Diabetic Retinopathy and Macular Edema.

PubMed

Lammer, Jan; Prager, Sonja G; Cheney, Michael C; Ahmed, Amel; Radwan, Salma H; Burns, Stephen A; Silva, Paolo S; Sun, Jennifer K

2016-12-01

To determine whether cone density, spacing, or regularity in eyes with and without diabetes (DM) as assessed by high-resolution adaptive optics scanning laser ophthalmoscopy (AOSLO) correlates with presence of diabetes, diabetic retinopathy (DR) severity, or presence of diabetic macular edema (DME). Participants with type 1 or 2 DM and healthy controls underwent AOSLO imaging of four macular regions. Cone assessment was performed by independent graders for cone density, packing factor (PF), nearest neighbor distance (NND), and Voronoi tile area (VTA). Regularity indices (mean/SD) of NND (RI-NND) and VTA (RI-VTA) were calculated. Fifty-three eyes (53 subjects) were assessed. Mean ± SD age was 44 ± 12 years; 81% had DM (duration: 22 ± 13 years; glycated hemoglobin [HbA1c]: 8.0 ± 1.7%; DM type 1: 72%). No significant relationship was found between DM, HbA1c, or DR severity and cone density or spacing parameters. However, decreased regularity of cone arrangement in the macular quadrants was correlated with presence of DM (RI-NND: P = 0.04; RI-VTA: P = 0.04), increasing DR severity (RI-NND: P = 0.04), and presence of DME (RI-VTA: P = 0.04). Eyes with DME were associated with decreased density (P = 0.04), PF (P = 0.03), and RI-VTA (0.04). Although absolute cone density and spacing don't appear to change substantially in DM, decreased regularity of the cone arrangement is consistently associated with the presence of DM, increasing DR severity, and DME. Future AOSLO evaluation of cone regularity is warranted to determine whether these changes are correlated with, or predict, anatomic or functional deficits in patients with DM.

Spatiotemporal variation characteristics of green space ecosystem service value at urban fringes: A case study on Ganjingzi District in Dalian, China.

PubMed

Yang, Jun; Guan, Yingying; Xia, Jianhong Cecilia; Jin, Cui; Li, Xueming

2018-10-15

In this study, a green space classification system for urban fringes was established based on multisource land use data from Ganjingzi District, China (2000-2015). The purpose of this study was to explore the spatiotemporal variation of green space landscapes and ecosystem service values (ESV). During 2006-2015, as urbanization advanced rapidly, the green space area decreased significantly (359.57 to 213.46 km 2 ), the ESV decreased from 397.42 to 124.93 million yuan, and the dynamic degrees of ESV variation were always <0. The green space large plaque index and class area both declined and the number of plaques and plaque density increased, indicating green space landscape fragmentation. The dynamic degrees of ESV variation in western and northern regions (with relatively intensive green space distributions) were higher than in the east. The ESV for closed forestland and sparse woodland had the highest functional values of ecological regulation and support, whereas dry land and irrigated cropland provided the highest functional values of production supply. The findings of this study are expected to provide support for better construction practices in Dalian and for the improvement of the ecological environment. Copyright © 2018 Elsevier B.V. All rights reserved.

A Phase-Space Approach to Collisionless Stellar Systems Using a Particle Method

NASA Astrophysics Data System (ADS)

Hozumi, Shunsuke

1997-10-01

A particle method for reproducing the phase space of collisionless stellar systems is described. The key idea originates in Liouville's theorem, which states that the distribution function (DF) at time t can be derived from tracing necessary orbits back to t = 0. To make this procedure feasible, a self-consistent field (SCF) method for solving Poisson's equation is adopted to compute the orbits of arbitrary stars. As an example, for the violent relaxation of a uniform density sphere, the phase-space evolution generated by the current method is compared to that obtained with a phase-space method for integrating the collisionless Boltzmann equation, on the assumption of spherical symmetry. Excellent agreement is found between the two methods if an optimal basis set for the SCF technique is chosen. Since this reproduction method requires only the functional form of initial DFs and does not require any assumptions to be made about the symmetry of the system, success in reproducing the phase-space evolution implies that there would be no need of directly solving the collisionless Boltzmann equation in order to access phase space even for systems without any special symmetries. The effects of basis sets used in SCF simulations on the reproduced phase space are also discussed.

Experimental Research on Selective Laser Melting AlSi10Mg Alloys: Process, Densification and Performance

NASA Astrophysics Data System (ADS)

Chen, Zhen; Wei, Zhengying; Wei, Pei; Chen, Shenggui; Lu, Bingheng; Du, Jun; Li, Junfeng; Zhang, Shuzhe

2017-12-01

In this work, a set of experiments was designed to investigate the effect of process parameters on the relative density of the AlSi10Mg parts manufactured by SLM. The influence of laser scan speed v, laser power P and hatch space H, which were considered as the dominant parameters, on the powder melting and densification behavior was also studied experimentally. In addition, the laser energy density was introduced to evaluate the combined effect of the above dominant parameters, so as to control the SLM process integrally. As a result, a high relative density (> 97%) was obtained by SLM at an optimized laser energy density of 3.5-5.5 J/mm2. Moreover, a parameter-densification map was established to visually select the optimum process parameters for the SLM-processed AlSi10Mg parts with elevated density and required mechanical properties. The results provide an important experimental guidance for obtaining AlSi10Mg components with full density and gradient functional porosity by SLM.

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

NASA Astrophysics Data System (ADS)

Spiegel, J. Dominik; Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.

2017-01-01

BODIPY-based dyads serve as model systems for the investigation of excitation energy transfer (EET). Through-space EET is brought about by direct and exchange interactions between the transition densities of donor and acceptor localized states. The presence of a molecular linker gives rise to additional charge transfer (CT) contributions. Here, we present a novel approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD). The validity of the approach is assessed for a model system of two π -stacked ethylene molecules at varying intermolecular separation. Wave functions and electronic excitation energies of five EET cassettes comprising anthracene as exciton donor and BODIPY as exciton acceptor are obtained by the redesigned combined density functional theory and multireference configuration interaction (DFT/MRCI-R) method. CT contributions to the ECME are shown to be important in the covalently linked EET cassettes.

Temporal variation of floc size and settling velocity in the Dollard estuary

NASA Astrophysics Data System (ADS)

Van der Lee, Willem T. B.

2000-09-01

Temporal changes in floc size and settling velocity were measured in the Dollard estuary with an under water video camera. The results show that the flocs in the Dollard are very heterogeneous and that larger flocs have much lower effective densities than smaller flocs. Due to this density decrease, floc settling velocities show only a minor increase with increasing floc size. Floc sizes and settling velocities correlate with the suspended sediment concentration (SSC) on a tidal time scale, but not on a seasonal time scale. On a seasonal time scale floc sizes depend on the binding properties of the sediment, while floc settling velocities show hardly any variation, as an increase in floc size is mainly counterbalanced by a decrease in floc density. Tidal variations in settling velocity occur but cannot be modeled solely as a function of SSC, as the relation between floc size/settling velocity and SSC constantly changes in time and space. Settling velocity variations throughout the tide can however be expressed as a function of tidal phase.

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Erba, A.; Maul, J.; Itou, M.; Dovesi, R.; Sakurai, Y.

2015-09-01

Anharmonic thermal effects on the electron momentum distribution of a lithium fluoride single crystal are experimentally measured through high-resolution Compton scattering and theoretically modeled with ab initio simulations, beyond the harmonic approximation to the lattice potential, explicitly accounting for thermal expansion. Directional Compton profiles are measured at two different temperatures, 10 and 300 K, with a high momentum space resolution (0.10 a.u. in full width at half maximum), using synchrotron radiation. The effect of temperature on measured directional Compton profiles is clearly revealed by oscillations extending almost up to |p |=4 a .u . , which perfectly match those predicted from quantum-mechanical simulations. The wave-function-based Hartree-Fock method and three classes of the Kohn-Sham density functional theory (local-density, generalized-gradient, and hybrid approximations) are adopted. The lattice thermal expansion, as described with the quasiharmonic approach, is found to entirely account for the effect of temperature on the electron momentum density within the experimental accuracy.

Time-based self-spacing techniques using cockpit display of traffic information during approach to landing in a terminal area vectoring environment

NASA Technical Reports Server (NTRS)

Williams, D. H.

1983-01-01

A simulation study was undertaken to evaluate two time-based self-spacing techniques for in-trail following during terminal area approach. An electronic traffic display was provided in the weather radarscope location. The displayed self-spacing cues allowed the simulated aircraft to follow and to maintain spacing on another aircraft which was being vectored by air traffic control (ATC) for landing in a high-density terminal area. Separation performance data indicate the information provided on the traffic display was adequate for the test subjects to accurately follow the approach path of another aircraft without the assistance of ATC. The time-based technique with a constant-delay spacing criterion produced the most satisfactory spacing performance. Pilot comments indicate the workload associated with the self-separation task was very high and that additional spacing command information and/or aircraft autopilot functions would be desirable for operational implementational of the self-spacing task.

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dorda, Antonius, E-mail: dorda@tugraz.at; Schürrer, Ferdinand, E-mail: ferdinand.schuerrer@tugraz.at

2015-03-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of themore » phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations.« less

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes

PubMed Central

Dorda, Antonius; Schürrer, Ferdinand

2015-01-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of the phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations. PMID:25892748

A WENO-solver combined with adaptive momentum discretization for the Wigner transport equation and its application to resonant tunneling diodes.

PubMed

Dorda, Antonius; Schürrer, Ferdinand

2015-03-01

We present a novel numerical scheme for the deterministic solution of the Wigner transport equation, especially suited to deal with situations in which strong quantum effects are present. The unique feature of the algorithm is the expansion of the Wigner function in local basis functions, similar to finite element or finite volume methods. This procedure yields a discretization of the pseudo-differential operator that conserves the particle density on arbitrarily chosen grids. The high flexibility in refining the grid spacing together with the weighted essentially non-oscillatory (WENO) scheme for the advection term allows for an accurate and well-resolved simulation of the phase space dynamics. A resonant tunneling diode is considered as test case and a detailed convergence study is given by comparing the results to a non-equilibrium Green's functions calculation. The impact of the considered domain size and of the grid spacing is analyzed. The obtained convergence of the results towards a quasi-exact agreement of the steady state Wigner and Green's functions computations demonstrates the accuracy of the scheme, as well as the high flexibility to adjust to different physical situations.

Monte Carlo Volcano Seismic Moment Tensors

NASA Astrophysics Data System (ADS)

Waite, G. P.; Brill, K. A.; Lanza, F.

2015-12-01

Inverse modeling of volcano seismic sources can provide insight into the geometry and dynamics of volcanic conduits. But given the logistical challenges of working on an active volcano, seismic networks are typically deficient in spatial and temporal coverage; this potentially leads to large errors in source models. In addition, uncertainties in the centroid location and moment-tensor components, including volumetric components, are difficult to constrain from the linear inversion results, which leads to a poor understanding of the model space. In this study, we employ a nonlinear inversion using a Monte Carlo scheme with the objective of defining robustly resolved elements of model space. The model space is randomized by centroid location and moment tensor eigenvectors. Point sources densely sample the summit area and moment tensors are constrained to a randomly chosen geometry within the inversion; Green's functions for the random moment tensors are all calculated from modeled single forces, making the nonlinear inversion computationally reasonable. We apply this method to very-long-period (VLP) seismic events that accompany minor eruptions at Fuego volcano, Guatemala. The library of single force Green's functions is computed with a 3D finite-difference modeling algorithm through a homogeneous velocity-density model that includes topography, for a 3D grid of nodes, spaced 40 m apart, within the summit region. The homogenous velocity and density model is justified by long wavelength of VLP data. The nonlinear inversion reveals well resolved model features and informs the interpretation through a better understanding of the possible models. This approach can also be used to evaluate possible station geometries in order to optimize networks prior to deployment.

Theoretical investigation of the electron capture and loss processes in the collisions of He2+ + Ne.

PubMed

Hong, Xuhai; Wang, Feng; Jiao, Yalong; Su, Wenyong; Wang, Jianguo; Gou, Bingcong

2013-08-28

Based on the time-dependent density functional theory, a method is developed to study ion-atom collision dynamics, which self-consistently couples the quantum mechanical description of electron dynamics with the classical treatment of the ion motion. Employing real-time and real-space method, the coordinate space translation technique is introduced to allow one to focus on the region of target or projectile depending on the actual concerned process. The benchmark calculations are performed for the collisions of He(2+) + Ne, and the time evolution of electron density distribution is monitored, which provides interesting details of the interaction dynamics between the electrons and ion cores. The cross sections of single and many electron capture and loss have been calculated in the energy range of 1-1000 keV/amu, and the results show a good agreement with the available experiments over a wide range of impact energies.

Stochastic analysis of pitch angle scattering of charged particles by transverse magnetic waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lemons, Don S.; Liu Kaijun; Winske, Dan

2009-11-15

This paper describes a theory of the velocity space scattering of charged particles in a static magnetic field composed of a uniform background field and a sum of transverse, circularly polarized, magnetic waves. When that sum has many terms the autocorrelation time required for particle orbits to become effectively randomized is small compared with the time required for the particle velocity distribution to change significantly. In this regime the deterministic equations of motion can be transformed into stochastic differential equations of motion. The resulting stochastic velocity space scattering is described, in part, by a pitch angle diffusion rate that ismore » a function of initial pitch angle and properties of the wave spectrum. Numerical solutions of the deterministic equations of motion agree with the theory at all pitch angles, for wave energy densities up to and above the energy density of the uniform field, and for different wave spectral shapes.« less

Cosmological evolution of supermassive black holes in galactic centers unveiled by hard X-ray observations.

PubMed

Ueda, Yoshihiro

2015-01-01

We review the current understanding of the cosmological evolution of supermassive black holes in galactic centers elucidated by X-ray surveys of active galactic nuclei (AGNs). Hard X-ray observations at energies above 2 keV are the most efficient and complete tools to find "obscured" AGNs, which are dominant populations among all AGNs. Combinations of surveys with various flux limits and survey area have enabled us to determine the space number density and obscuration properties of AGNs as a function of luminosity and redshift. The results have essentially solved the origin of the X-ray background in the energy band below ∼10 keV. The downsizing (or anti-hierarchical) evolution that more luminous AGNs have the space-density peak at higher redshifts has been discovered, challenging theories of galaxy and black hole formation. Finally, we summarize unresolved issues on AGN evolution and prospects for future X-ray missions.

Time-dependent Hartree-Fock approach to nuclear ``pasta'' at finite temperature

NASA Astrophysics Data System (ADS)

Schuetrumpf, B.; Klatt, M. A.; Iida, K.; Maruhn, J. A.; Mecke, K.; Reinhard, P.-G.

2013-05-01

We present simulations of neutron-rich matter at subnuclear densities, like supernova matter, with the time-dependent Hartree-Fock approximation at temperatures of several MeV. The initial state consists of α particles randomly distributed in space that have a Maxwell-Boltzmann distribution in momentum space. Adding a neutron background initialized with Fermi distributed plane waves the calculations reflect a reasonable approximation of astrophysical matter. This matter evolves into spherical, rod-like, and slab-like shapes and mixtures thereof. The simulations employ a full Skyrme interaction in a periodic three-dimensional grid. By an improved morphological analysis based on Minkowski functionals, all eight pasta shapes can be uniquely identified by the sign of only two valuations, namely the Euler characteristic and the integral mean curvature. In addition, we propose the variance in the cell density distribution as a measure to distinguish pasta matter from uniform matter.

Linearly exact parallel closures for slab geometry

NASA Astrophysics Data System (ADS)

Ji, Jeong-Young; Held, Eric D.; Jhang, Hogun

2013-08-01

Parallel closures are obtained by solving a linearized kinetic equation with a model collision operator using the Fourier transform method. The closures expressed in wave number space are exact for time-dependent linear problems to within the limits of the model collision operator. In the adiabatic, collisionless limit, an inverse Fourier transform is performed to obtain integral (nonlocal) parallel closures in real space; parallel heat flow and viscosity closures for density, temperature, and flow velocity equations replace Braginskii's parallel closure relations, and parallel flow velocity and heat flow closures for density and temperature equations replace Spitzer's parallel transport relations. It is verified that the closures reproduce the exact linear response function of Hammett and Perkins [Phys. Rev. Lett. 64, 3019 (1990)] for Landau damping given a temperature gradient. In contrast to their approximate closures where the vanishing viscosity coefficient numerically gives an exact response, our closures relate the heat flow and nonvanishing viscosity to temperature and flow velocity (gradients).

Advancing X-ray scattering metrology using inverse genetic algorithms.

PubMed

Hannon, Adam F; Sunday, Daniel F; Windover, Donald; Kline, R Joseph

2016-01-01

We compare the speed and effectiveness of two genetic optimization algorithms to the results of statistical sampling via a Markov chain Monte Carlo algorithm to find which is the most robust method for determining real space structure in periodic gratings measured using critical dimension small angle X-ray scattering. Both a covariance matrix adaptation evolutionary strategy and differential evolution algorithm are implemented and compared using various objective functions. The algorithms and objective functions are used to minimize differences between diffraction simulations and measured diffraction data. These simulations are parameterized with an electron density model known to roughly correspond to the real space structure of our nanogratings. The study shows that for X-ray scattering data, the covariance matrix adaptation coupled with a mean-absolute error log objective function is the most efficient combination of algorithm and goodness of fit criterion for finding structures with little foreknowledge about the underlying fine scale structure features of the nanograting.

Two-point function of a d =2 quantum critical metal in the limit kF→∞ , Nf→0 with NfkF fixed

NASA Astrophysics Data System (ADS)

Säterskog, Petter; Meszena, Balazs; Schalm, Koenraad

2017-10-01

We show that the fermionic and bosonic spectrum of d =2 fermions at finite density coupled to a critical boson can be determined nonperturbatively in the combined limit kF→∞ ,Nf→0 with NfkF fixed. In this double scaling limit, the boson two-point function is corrected but only at one loop. This double scaling limit therefore incorporates the leading effect of Landau damping. The fermion two-point function is determined analytically in real space and numerically in (Euclidean) momentum space. The resulting spectrum is discontinuously connected to the quenched Nf→0 result. For ω →0 with k fixed the spectrum exhibits the distinct non-Fermi-liquid behavior previously surmised from the RPA approximation. However, the exact answer obtained here shows that the RPA result does not fully capture the IR of the theory.

First-principles electron dynamics control simulation of diamond under femtosecond laser pulse train irradiation.

PubMed

Wang, Cong; Jiang, Lan; Wang, Feng; Li, Xin; Yuan, Yanping; Xiao, Hai; Tsai, Hai-Lung; Lu, Yongfeng

2012-07-11

A real-time and real-space time-dependent density functional is applied to simulate the nonlinear electron-photon interactions during shaped femtosecond laser pulse train ablation of diamond. Effects of the key pulse train parameters such as the pulse separation, spatial/temporal pulse energy distribution and pulse number per train on the electron excitation and energy absorption are discussed. The calculations show that photon-electron interactions and transient localized electron dynamics can be controlled including photon absorption, electron excitation, electron density, and free electron distribution by the ultrafast laser pulse train.

Typical entanglement

NASA Astrophysics Data System (ADS)

Deelan Cunden, Fabio; Facchi, Paolo; Florio, Giuseppe; Pascazio, Saverio

2013-05-01

Let a pure state | ψ> be chosen randomly in an NM-dimensional Hilbert space, and consider the reduced density matrix ρ A of an N-dimensional subsystem. The bipartite entanglement properties of | ψ> are encoded in the spectrum of ρ A . By means of a saddle point method and using a "Coulomb gas" model for the eigenvalues, we obtain the typical spectrum of reduced density matrices. We consider the cases of an unbiased ensemble of pure states and of a fixed value of the purity. We finally obtain the eigenvalue distribution by using a statistical mechanics approach based on the introduction of a partition function.

Independent Component Analysis of Textures

NASA Technical Reports Server (NTRS)

Manduchi, Roberto; Portilla, Javier

2000-01-01

A common method for texture representation is to use the marginal probability densities over the outputs of a set of multi-orientation, multi-scale filters as a description of the texture. We propose a technique, based on Independent Components Analysis, for choosing the set of filters that yield the most informative marginals, meaning that the product over the marginals most closely approximates the joint probability density function of the filter outputs. The algorithm is implemented using a steerable filter space. Experiments involving both texture classification and synthesis show that compared to Principal Components Analysis, ICA provides superior performance for modeling of natural and synthetic textures.

Scintillation statistics measured in an earth-space-earth retroreflector link

NASA Technical Reports Server (NTRS)

Bufton, J. L.

1977-01-01

Scintillation was measured in a vertical path from a ground-based laser transmitter to the Geos 3 satellite and back to a ground-based receiver telescope and, the experimental results were compared with analytical results presented in a companion paper (Bufton, 1977). The normalized variance, the probability density function and the power spectral density of scintillation were all measured. Moments of the satellite scintillation data in terms of normalized variance were lower than expected. The power spectrum analysis suggests that there were scintillation components at frequencies higher than the 250 Hz bandwidth available in the experiment.

SMM x ray polychromator

NASA Technical Reports Server (NTRS)

Saba, J. L. R.

1993-01-01

The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

SMM X ray polychromator

NASA Astrophysics Data System (ADS)

Saba, J. L. R.

1993-07-01

The objective of the X-ray Polychromator (XRP) experiment was to study the physical properties of solar flare plasma and its relation to the parent active region to understand better the flare mechanism and related solar activity. Observations were made to determine the temperature, density, and dynamic structure of the pre-flare and flare plasma as a function of wavelength, space and time, the extent to which the flare plasma departs from thermal equilibrium, and the variation of this departure with time. The experiment also determines the temperature and density structure of active regions and flare-induced changes in the regions.

Modeling of Thermospheric Neutral Density Variations in Response to Geomagnetic Forcing using GRACE Accelerometer Data

NASA Astrophysics Data System (ADS)

Calabia, A.; Matsuo, T.; Jin, S.

2017-12-01

The upper atmospheric expansion refers to an increase in the temperature and density of Earth's thermosphere due to increased geomagnetic and space weather activities, producing anomalous atmospheric drag on LEO spacecraft. Increased drag decelerates satellites, moving their orbit closer to Earth, decreasing the lifespan of satellites, and making satellite orbit determination difficult. In this study, thermospheric neutral density variations due to geomagnetic forcing are investigated from 10 years (2003-2013) of GRACE's accelerometer-based estimates. In order to isolate the variations produced by geomagnetic forcing, 99.8% of the total variability has been modeled and removed through the parameterization of annual, LST, and solar-flux variations included in the primary Empirical Orthogonal Functions. The residual disturbances of neutral density variations have been investigated further in order to unravel their relationship to several geomagnetic indices and space weather activity indicators. Stronger fluctuations have been found in the southern polar cap, following the dipole-tilt angle variations. While the parameterization of the residual disturbances in terms of Dst index results in the best fit to training data, the use of merging electric field as a predictor leads to the best forecasting performance. An important finding is that modeling of neutral density variations in response geomagnetic forcing can be improved by accounting for the latitude-dependent delay. Our data-driven modeling results are further compared to modeling with TIEGCM.

Improved first-pass spiral myocardial perfusion imaging with variable density trajectories.

PubMed

Salerno, Michael; Sica, Christopher; Kramer, Christopher M; Meyer, Craig H

2013-11-01

To develop and evaluate variable-density spiral first-pass perfusion pulse sequences for improved efficiency and off-resonance performance and to demonstrate the utility of an apodizing density compensation function (DCF) to improve signal-to-noise ratio (SNR) and reduce dark-rim artifact caused by cardiac motion and Gibbs Ringing. Three variable density spiral trajectories were designed, simulated, and evaluated in 18 normal subjects, and in eight patients with cardiac pathology on a 1.5T scanner. By using a DCF, which intentionally apodizes the k-space data, the sidelobe amplitude of the theoretical point spread function (PSF) is reduced by 68%, with only a 13% increase in the full-width at half-maximum of the main-lobe when compared with the same data corrected with a conventional variable-density DCF, and has an 8% higher resolution than a uniform density spiral with the same number of interleaves and readout duration. Furthermore, this strategy results in a greater than 60% increase in measured SNR when compared with the same variable-density spiral data corrected with a conventional DCF (P < 0.01). Perfusion defects could be clearly visualized with minimal off-resonance and dark-rim artifacts. Variable-density spiral pulse sequences using an apodized DCF produce high-quality first-pass perfusion images with minimal dark-rim and off-resonance artifacts, high SNR and contrast-to-noise ratio, and good delineation of resting perfusion abnormalities. Copyright © 2012 Wiley Periodicals, Inc.

Circularly symmetric cusped random beams in free space and atmospheric turbulence.

PubMed

Wang, Fei; Korotkova, Olga

2017-03-06

A class of random stationary, scalar sources producing cusped average intensity profiles (i.e. profiles with concave curvature) in the far field is introduced by modeling the source degree of coherence as a Fractional Multi-Gaussian-correlated Schell-Model (FMGSM) function with rotational symmetry. The average intensity (spectral density) generated by such sources is investigated on propagation in free space and isotropic and homogeneous atmospheric turbulence. It is found that the FMGSM beam can retain the cusped shape on propagation at least in weak or moderate turbulence regimes; however, strong turbulence completely suppresses the cusped intensity profile. Under the same atmospheric conditions the spectral density of the FMGSM beam at the receiver is found to be much higher than that of the conventional Gaussian Schell-model (GSM) beam within the narrow central area, implying that for relatively small collecting apertures the power-in-bucket of the FMGSM beam is higher than that of the GSM beam. Our results are of importance to energy delivery, Free-Space Optical communications and imaging in the atmosphere.

Permissible Home Range Estimation (PHRE) in restricted habitats: A new algorithm and an evaluation for sea otters

USGS Publications Warehouse

Tarjan, Lily M; Tinker, M. Tim

2016-01-01

Parametric and nonparametric kernel methods dominate studies of animal home ranges and space use. Most existing methods are unable to incorporate information about the underlying physical environment, leading to poor performance in excluding areas that are not used. Using radio-telemetry data from sea otters, we developed and evaluated a new algorithm for estimating home ranges (hereafter Permissible Home Range Estimation, or “PHRE”) that reflects habitat suitability. We began by transforming sighting locations into relevant landscape features (for sea otters, coastal position and distance from shore). Then, we generated a bivariate kernel probability density function in landscape space and back-transformed this to geographic space in order to define a permissible home range. Compared to two commonly used home range estimation methods, kernel densities and local convex hulls, PHRE better excluded unused areas and required a smaller sample size. Our PHRE method is applicable to species whose ranges are restricted by complex physical boundaries or environmental gradients and will improve understanding of habitat-use requirements and, ultimately, aid in conservation efforts.

Computational Silicon Nanophotonic Design

NASA Astrophysics Data System (ADS)

Shen, Bing

Photonic integration circuits (PICs) have received overwhelming attention in the past few decades due to various advantages over electronic circuits including absence of Joule effect and huge bandwidth. The most significant problem obstructing their commercial application is the integration density, which is largely determined by a signal wavelength that is in the order of microns. In this dissertation, we are focused on enhancing the integration density of PICs to warrant their practical applications. In general, we believe there are three ways to boost the integration density. The first is to downscale the dimension of individual integrated optical component. As an example, we have experimentally demonstrated an integrated optical diode with footprint 3 x 3 mum2, an integrated polarization beamsplitter with footprint 2.4 x 2.4 mum2, and a waveguide bend with effective bend radius as small as 0.65 mum. All these devices offer the smallest footprint when compared to their alternatives. A second option to increase integration density is to combine the function of multiple devices into a single compact device. To illustrate the point, we have experimentally shown an integrated mode-converting polarization beamsplitter, and a free-space to waveguide coupler and polarization beamsplitter. Two distinct functionalities are offered in one single device without significantly sacrificing the footprint. A third option for enhancing integration density is to decrease the spacing between the individual devices. For this case, we have experimentally demonstrated an integrated cloak for nonresonant (waveguide) and resonant (microring-resonator) devices. Neighboring devices are totally invisible to each other even if they are separated as small as lambda/2 apart. Inverse design algorithm is employed in demonstrating all of our devices. The basic premise is that, via nanofabrication, we can locally engineer the refractive index to achieve unique functionalities that are otherwise impossible. A nonlinear optimization algorithm is used to find the best permittivity distribution and a focused ion beam is used to define the fine nanostructures. Our future work lies in demonstrating active nanophotonic devices with compact footprint and high efficiency. Broadband and efficient silicon modulators, and all-optical and high-efficiency switches are envisioned with our design algorithm.

Effects of Seedbed Density and Row Spacing on Growth and Nutrient Concentrations of Nuttall Oak and Green Ash Seedlings

Treesearch

Harvey E. Kennedy

1988-01-01

Larger size and higher percentages of plantable 1-0 and 2-0 green ash (Fraxinus pennsylvanica Marsh.) and Nuttall oak (Quercus nuttallii Palmer) seedlings were produced in the wider spacing-lower density plots. Greater numbers of plantable seedlings were produced in the higher density plots. Spacing significantly affected...

Multiscale time-dependent density functional theory: Demonstration for plasmons.

PubMed

Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

2017-08-07

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT.

PubMed

Ringe, Stefan; Oberhofer, Harald; Hille, Christoph; Matera, Sebastian; Reuter, Karsten

2016-08-09

The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectric solvent response with a mean-field description of solvated finite-sized ions. We present a general solution scheme for the MPB equation based on a fast function-space-oriented Newton method and a Green's function preconditioned iterative linear solver. In contrast to popular multigrid solvers, this approach allows us to fully exploit specialized integration grids and optimized integration schemes. We describe a corresponding numerically efficient implementation for the full-potential density-functional theory (DFT) code FHI-aims. We show that together with an additional Stern layer correction the DFT+MPB approach can describe the mean activity coefficient of a KCl aqueous solution over a wide range of concentrations. The high sensitivity of the calculated activity coefficient on the employed ionic parameters thereby suggests to use extensively tabulated experimental activity coefficients of salt solutions for a systematic parametrization protocol.

Swanson in U.S. Laboratory

NASA Image and Video Library

2014-09-02

ISS040-E-123259 (2 Sept. 2014) --- NASA astronaut Steve Swanson, Expedition 40 commander, prepares to set up the Portable Pulmonary Function System hardware for Sprint VO2max sessions in the Destiny laboratory of the International Space Station. The Sprint experiment measures the effectiveness of high-intensity, low-volume exercise training in minimizing the loss of muscle mass and bone density that occurs during spaceflight.

Swanson in U.S. Laboratory

NASA Image and Video Library

2014-09-02

ISS040-E-123262 (2 Sept. 2014) --- NASA astronaut Steve Swanson, Expedition 40 commander, sets up the Portable Pulmonary Function System hardware for Sprint VO2max sessions in the Destiny laboratory of the International Space Station. The Sprint experiment measures the effectiveness of high-intensity, low-volume exercise training in minimizing the loss of muscle mass and bone density that occurs during spaceflight.

Diablo trust pinon-juniper restoration sites: Restoring structure to woodlands and savannas

Treesearch

Andrew Gascho Landis; John Duff Bailey

2008-01-01

(Please note, this is an abstract only) Pinon-juniper restoration sites are being implemented in northern Arizona on lands managed by the Diablo Trust that have experienced increased pinon and juniper densities. Such land managers want to restore basic ecosystem structure and function to their lands in a way that preserves their livelihoods and open space in the region...

Compressive Deformation Behavior of Open-Cell Cu-Zn-Al Alloy Foam Made Through P/M Route Using Mechanically Alloyed Powder

NASA Astrophysics Data System (ADS)

Barnwal, Ajay Kumar; Mondal, D. P.; Kumar, Rajeev; Prasanth, N.; Dasgupta, R.

2018-03-01

Cu-Zn-Al foams of varying porosity fractions using mechanical alloyed powder have been made through powder metallurgy route. Here, NH4 (HCO3) was used as a space holder. Mechanically alloyed Cu-Zn-Al is made using a planetary ball mill taking the ratio of Cu/Zn/Al = 70:25:5 (by weight ratio). The ball/powder ratios were varied in the four ranges 10:1, 15:1, 20:1, and 25:1. Green compacts of milled powder and space holder samples were sintered at three stages at three different temperatures 350, 550, and 850 °C for 1 h at each stage. The crystalline size and particle size as a function of ball/powder ratios were examined. The compressive deformation responses of foams are varied with relative density and the ball/powder ratio. The plateau stress and energy absorption of these foams increase with an increase in relative density but decreases with increase in ball/powder ratio, even though crystalline size decreases. This has further been explained on the basis of particle morphology as a function of ball/powder ratio.

Application of Semi-Definite Programming for Many-Fermion Systems

NASA Astrophysics Data System (ADS)

Zhao, Zhengji; Braams, Bastiaan; Fukuda, Mituhiro; Overton, Michael

2003-03-01

The ground state energy and other important observables of a many-fermion system with one- and two-body interactions only can all be obtained from the first order and second order Reduced Density Matrices (RDM's) of the system. Using these density matrices and a family of associated representability conditions one may obtain an approximation method for electronic structure theory that is in the mathematical form of Semi-Definite Programming (SDP): minimize a linear matrix functional over a space of positive semidefinite matrices subject to linear constraints. The representability conditions are some known necessary conditions, starting with the well-known P, Q, and G conditions [Claude Garrod and Jerome K. Percus, Reducation of the N-Particle Variational Problem, J. Math. Phys. 5 (1964) 1756-1776]. The RDM method with SDP has great potential advantages over the wave function method when the particle number N is large. The dimension of the full configuration space increases exponentially with N, but in RDM method with SDP the dimension of the objective matrix (which includes RDM's) increases only polynomially with N. We will report on the effect of adding the generalized three-index conditions proposed in [R. M. Erdahl, Representability, Int. J. Quantum Chem. 13 (1978) 697-718].

Numerical investigations of low-density nozzle flow by solving the Boltzmann equation

NASA Technical Reports Server (NTRS)

Deng, Zheng-Tao; Liaw, Goang-Shin; Chou, Lynn Chen

1995-01-01

A two-dimensional finite-difference code to solve the BGK-Boltzmann equation has been developed. The solution procedure consists of three steps: (1) transforming the BGK-Boltzmann equation into two simultaneous partial differential equations by taking moments of the distribution function with respect to the molecular velocity u(sub z), with weighting factors 1 and u(sub z)(sup 2); (2) solving the transformed equations in the physical space based on the time-marching technique and the four-stage Runge-Kutta time integration, for a given discrete-ordinate. The Roe's second-order upwind difference scheme is used to discretize the convective terms and the collision terms are treated as source terms; and (3) using the newly calculated distribution functions at each point in the physical space to calculate the macroscopic flow parameters by the modified Gaussian quadrature formula. Repeating steps 2 and 3, the time-marching procedure stops when the convergent criteria is reached. A low-density nozzle flow field has been calculated by this newly developed code. The BGK Boltzmann solution and experimental data show excellent agreement. It demonstrated that numerical solutions of the BGK-Boltzmann equation are ready to be experimentally validated.

Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications

NASA Astrophysics Data System (ADS)

Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2008-02-01

A linear-scaling algorithm based on a divide-and-conquer (DC) scheme has been designed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT). Electronic wave functions are represented on a real-space grid, which is augmented with a coarse multigrid to accelerate the convergence of iterative solutions and with adaptive fine grids around atoms to accurately calculate ionic pseudopotentials. Spatial decomposition is employed to implement the hierarchical-grid DC-DFT algorithm on massively parallel computers. The largest benchmark tests include 11.8×106 -atom ( 1.04×1012 electronic degrees of freedom) calculation on 131 072 IBM BlueGene/L processors. The DC-DFT algorithm has well-defined parameters to control the data locality, with which the solutions converge rapidly. Also, the total energy is well conserved during the MD simulation. We perform first-principles MD simulations based on the DC-DFT algorithm, in which large system sizes bring in excellent agreement with x-ray scattering measurements for the pair-distribution function of liquid Rb and allow the description of low-frequency vibrational modes of graphene. The band gap of a CdSe nanorod calculated by the DC-DFT algorithm agrees well with the available conventional DFT results. With the DC-DFT algorithm, the band gap is calculated for larger system sizes until the result reaches the asymptotic value.

Dissecting the actin cortex density and membrane-cortex distance in living cells by super-resolution microscopy

NASA Astrophysics Data System (ADS)

Clausen, M. P.; Colin-York, H.; Schneider, F.; Eggeling, C.; Fritzsche, M.

2017-02-01

Nanoscale spacing between the plasma membrane and the underlying cortical actin cytoskeleton profoundly modulates cellular morphology, mechanics, and function. Measuring this distance has been a key challenge in cell biology. Current methods for dissecting the nanoscale spacing either limit themselves to complex survey design using fixed samples or rely on diffraction-limited fluorescence imaging whose spatial resolution is insufficient to quantify distances on the nanoscale. Using dual-color super-resolution STED (stimulated-emission-depletion) microscopy, we here overcome this challenge and accurately measure the density distribution of the cortical actin cytoskeleton and the distance between the actin cortex and the membrane in live Jurkat T-cells. We found an asymmetric cortical actin density distribution with a mean width of 230 (+105/-125) nm. The spatial distances measured between the maximum density peaks of the cortex and the membrane were bi-modally distributed with mean values of 50  ±  15 nm and 120  ±  40 nm, respectively. Taken together with the finite width of the cortex, our results suggest that in some regions the cortical actin is closer than 10 nm to the membrane and a maximum of 20 nm in others.

Evolution of the phase-space density and the Jeans scale for dark matter derived from the Vlasov-Einstein equation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Piattella, O.F.; Rodrigues, D.C.; Fabris, J.C.

2013-11-01

We discuss solutions of Vlasov-Einstein equation for collisionless dark matter particles in the context of a flat Friedmann universe. We show that, after decoupling from the primordial plasma, the dark matter phase-space density indicator Q = ρ/(σ{sub 1D}{sup 2}){sup 3/2} remains constant during the expansion of the universe, prior to structure formation. This well known result is valid for non-relativistic particles and is not ''observer dependent'' as in solutions derived from the Vlasov-Poisson system. In the linear regime, the inclusion of velocity dispersion effects permits to define a physical Jeans length for collisionless matter as function of the primordial phase-spacemore » density indicator: λ{sub J} = (5π/G){sup 1/2}Q{sup −1/3}ρ{sub dm}{sup −1/6}. The comoving Jeans wavenumber at matter-radiation equality is smaller by a factor of 2-3 than the comoving wavenumber due to free-streaming, contributing to the cut-off of the density fluctuation power spectrum at the lowest scales. We discuss the physical differences between these two scales. For dark matter particles of mass equal to 200 GeV, the derived Jeans mass is 4.3 × 10{sup −6}M{sub ⊙}.« less

WSN-Based Space Charge Density Measurement System

PubMed Central

Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

2017-01-01

It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density. PMID:28052105

WSN-Based Space Charge Density Measurement System.

PubMed

Deng, Dawei; Yuan, Haiwen; Lv, Jianxun; Ju, Yong

2017-01-01

It is generally acknowledged that high voltage direct current (HVDC) transmission line endures the drawback of large area, because of which the utilization of cable for space charge density monitoring system is of inconvenience. Compared with the traditional communication network, wireless sensor network (WSN) shows advantages in small volume, high flexibility and strong self-organization, thereby presenting great potential in solving the problem. Additionally, WSN is more suitable for the construction of distributed space charge density monitoring system as it has longer distance and higher mobility. A distributed wireless system is designed for collecting and monitoring the space charge density under HVDC transmission lines, which has been widely applied in both Chinese state grid HVDC test base and power transmission projects. Experimental results of the measuring system demonstrated its adaptability in the complex electromagnetic environment under the transmission lines and the ability in realizing accurate, flexible, and stable demands for the measurement of space charge density.

Reconstruction of Cell Surface Densities of Ion Pumps, Exchangers, and Channels from mRNA Expression, Conductance Kinetics, Whole-Cell Calcium, and Current-Clamp Voltage Recordings, with an Application to Human Uterine Smooth Muscle Cells

PubMed Central

Atia, Jolene; McCloskey, Conor; Shmygol, Anatoly S.; Rand, David A.; van den Berg, Hugo A.; Blanks, Andrew M.

2016-01-01

Uterine smooth muscle cells remain quiescent throughout most of gestation, only generating spontaneous action potentials immediately prior to, and during, labor. This study presents a method that combines transcriptomics with biophysical recordings to characterise the conductance repertoire of these cells, the ‘conductance repertoire’ being the total complement of ion channels and transporters expressed by an electrically active cell. Transcriptomic analysis provides a set of potential electrogenic entities, of which the conductance repertoire is a subset. Each entity within the conductance repertoire was modeled independently and its gating parameter values were fixed using the available biophysical data. The only remaining free parameters were the surface densities for each entity. We characterise the space of combinations of surface densities (density vectors) consistent with experimentally observed membrane potential and calcium waveforms. This yields insights on the functional redundancy of the system as well as its behavioral versatility. Our approach couples high-throughput transcriptomic data with physiological behaviors in health and disease, and provides a formal method to link genotype to phenotype in excitable systems. We accurately predict current densities and chart functional redundancy. For example, we find that to evoke the observed voltage waveform, the BK channel is functionally redundant whereas hERG is essential. Furthermore, our analysis suggests that activation of calcium-activated chloride conductances by intracellular calcium release is the key factor underlying spontaneous depolarisations. PMID:27105427

On Galactic Density Modeling in the Presence of Dust Extinction

NASA Astrophysics Data System (ADS)

Bovy, Jo; Rix, Hans-Walter; Green, Gregory M.; Schlafly, Edward F.; Finkbeiner, Douglas P.

2016-02-01

Inferences about the spatial density or phase-space structure of stellar populations in the Milky Way require a precise determination of the effective survey volume. The volume observed by surveys such as Gaia or near-infrared spectroscopic surveys, which have good coverage of the Galactic midplane region, is highly complex because of the abundant small-scale structure in the three-dimensional interstellar dust extinction. We introduce a novel framework for analyzing the importance of small-scale structure in the extinction. This formalism demonstrates that the spatially complex effect of extinction on the selection function of a pencil-beam or contiguous sky survey is equivalent to a low-pass filtering of the extinction-affected selection function with the smooth density field. We find that the angular resolution of current 3D extinction maps is sufficient for analyzing Gaia sub-samples of millions of stars. However, the current distance resolution is inadequate and needs to be improved by an order of magnitude, especially in the inner Galaxy. We also present a practical and efficient method for properly taking the effect of extinction into account in analyses of Galactic structure through an effective selection function. We illustrate its use with the selection function of red-clump stars in APOGEE using and comparing a variety of current 3D extinction maps.

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

DOE PAGES

Peng, Haowei; Yang, Zeng-Hui; Perdew, John P.; ...

2016-10-12

A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplementing the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation for short- and intermediate-range interactions with the long-range vdW interaction from r VV 10 , the revised Vydrov–van Voorhis nonlocal correlation functional. The resultant SCAN + r VV 10 is the only vdW density functional to date that yields excellent interlayer binding energies and spacings, as well as intralayer lattice constants in 28 layered materials. Its versatility for various kinds of bonding is further demonstrated by its good performance for 22 interactions between molecules; the cohesive energies andmore » lattice constants of 50 solids; the adsorption energy and distance of a benzene molecule on coinage-metal surfaces; the binding energy curves for graphene on Cu(111), Ni(111), and Co(0001) surfaces; and the rare-gas solids. We argue that a good semilocal approximation should (as SCAN does) capture the intermediate-range vdW through its exchange term. We have found an effective range of the vdW interaction between 8 and 16 Å for systems considered here, suggesting that this interaction is negligibly small at the larger distances where it reaches its asymptotic power-law decay.« less

A spatially explicit capture-recapture estimator for single-catch traps.

PubMed

Distiller, Greg; Borchers, David L

2015-11-01

Single-catch traps are frequently used in live-trapping studies of small mammals. Thus far, a likelihood for single-catch traps has proven elusive and usually the likelihood for multicatch traps is used for spatially explicit capture-recapture (SECR) analyses of such data. Previous work found the multicatch likelihood to provide a robust estimator of average density. We build on a recently developed continuous-time model for SECR to derive a likelihood for single-catch traps. We use this to develop an estimator based on observed capture times and compare its performance by simulation to that of the multicatch estimator for various scenarios with nonconstant density surfaces. While the multicatch estimator is found to be a surprisingly robust estimator of average density, its performance deteriorates with high trap saturation and increasing density gradients. Moreover, it is found to be a poor estimator of the height of the detection function. By contrast, the single-catch estimators of density, distribution, and detection function parameters are found to be unbiased or nearly unbiased in all scenarios considered. This gain comes at the cost of higher variance. If there is no interest in interpreting the detection function parameters themselves, and if density is expected to be fairly constant over the survey region, then the multicatch estimator performs well with single-catch traps. However if accurate estimation of the detection function is of interest, or if density is expected to vary substantially in space, then there is merit in using the single-catch estimator when trap saturation is above about 60%. The estimator's performance is improved if care is taken to place traps so as to span the range of variables that affect animal distribution. As a single-catch likelihood with unknown capture times remains intractable for now, researchers using single-catch traps should aim to incorporate timing devices with their traps.

A METHOD TO EXTRACT THE REDSHIFT DISTORTION {beta} PARAMETER IN CONFIGURATION SPACE FROM MINIMAL COSMOLOGICAL ASSUMPTIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tocchini-Valentini, Domenico; Barnard, Michael; Bennett, Charles L.

2012-10-01

We present a method to extract the redshift-space distortion {beta} parameter in configuration space with a minimal set of cosmological assumptions. We show that a novel combination of the observed monopole and quadrupole correlation functions can remove efficiently the impact of mild nonlinearities and redshift errors. The method offers a series of convenient properties: it does not depend on the theoretical linear correlation function, the mean galaxy density is irrelevant, only convolutions are used, and there is no explicit dependence on linear bias. Analyses based on dark matter N-body simulations and Fisher matrix demonstrate that errors of a few percentmore » on {beta} are possible with a full-sky, 1 (h {sup -1} Gpc){sup 3} survey centered at a redshift of unity and with negligible shot noise. We also find a baryonic feature in the normalized quadrupole in configuration space that should complicate the extraction of the growth parameter from the linear theory asymptote, but that does not have a major impact on our method.« less

A new approach to simulating collisionless dark matter fluids

NASA Astrophysics Data System (ADS)

Hahn, Oliver; Abel, Tom; Kaehler, Ralf

2013-09-01

Recently, we have shown how current cosmological N-body codes already follow the fine grained phase-space information of the dark matter fluid. Using a tetrahedral tessellation of the three-dimensional manifold that describes perfectly cold fluids in six-dimensional phase space, the phase-space distribution function can be followed throughout the simulation. This allows one to project the distribution function into configuration space to obtain highly accurate densities, velocities and velocity dispersions. Here, we exploit this technique to show first steps on how to devise an improved particle-mesh technique. At its heart, the new method thus relies on a piecewise linear approximation of the phase-space distribution function rather than the usual particle discretization. We use pseudo-particles that approximate the masses of the tetrahedral cells up to quadrupolar order as the locations for cloud-in-cell (CIC) deposit instead of the particle locations themselves as in standard CIC deposit. We demonstrate that this modification already gives much improved stability and more accurate dynamics of the collisionless dark matter fluid at high force and low mass resolution. We demonstrate the validity and advantages of this method with various test problems as well as hot/warm dark matter simulations which have been known to exhibit artificial fragmentation. This completely unphysical behaviour is much reduced in the new approach. The current limitations of our approach are discussed in detail and future improvements are outlined.

Star Formation at z = 2.481 in the Lensed Galaxy SDSS J1110+6459: Star Formation Down to 30 pc Scales

NASA Astrophysics Data System (ADS)

Johnson, Traci L.; Rigby, Jane R.; Sharon, Keren; Gladders, Michael D.; Florian, Michael; Bayliss, Matthew B.; Wuyts, Eva; Whitaker, Katherine E.; Livermore, Rachael; Murray, Katherine T.

2017-07-01

We present measurements of the surface density of star formation, the star-forming clump luminosity function, and the clump size distribution function, for the lensed galaxy SGAS J111020.0+645950.8 at a redshift of z = 2.481. The physical size scales that we probe, radii r = 30-50 pc, are considerably smaller scales than have yet been studied at these redshifts. The star formation surface density we find within these small clumps is consistent with surface densities measured previously for other lensed galaxies at similar redshift. Twenty-two percent of the rest-frame ultraviolet light in this lensed galaxy arises from small clumps, with r< 100 pc. Within the range of overlap, the clump luminosity function measured for this lensed galaxy is remarkably similar to those of z˜ 0 galaxies. In this galaxy, star-forming regions smaller than 100 pc—physical scales not usually resolved at these redshifts by current telescopes—are important locations of star formation in the distant universe. If this galaxy is representative, this may contradict the theoretical picture in which the critical size scale for star formation in the distant universe is of the order of 1 kpc. Instead, our results suggest that current telescopes have not yet resolved the critical size scales of star-forming activity in galaxies over most of cosmic time. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with program #13003.

Electrokinetic flow in a capillary with a charge-regulating surface polymer layer.

PubMed

Keh, Huan J; Ding, Jau M

2003-07-15

An analytical study of the steady electrokinetic flow in a long uniform capillary tube or slit is presented. The inside wall of the capillary is covered by a layer of adsorbed or covalently bound charge-regulating polymer in equilibrium with the ambient electrolyte solution. In this solvent-permeable and ion-penetrable surface polyelectrolyte layer, ionogenic functional groups and frictional segments are assumed to distribute at uniform densities. The electrical potential and space charge density distributions in the cross section of the capillary are obtained by solving the linearized Poisson-Boltzmann equation. The fluid velocity profile due to the application of an electric field and a pressure gradient through the capillary is obtained from the analytical solution of a modified Navier-Stokes/Brinkman equation. Explicit formulas for the electroosmotic velocity, the average fluid velocity and electric current density on the cross section, and the streaming potential in the capillary are also derived. The results demonstrate that the direction of the electroosmotic flow and the magnitudes of the fluid velocity and electric current density are dominated by the fixed charge density inside the surface polymer layer, which is determined by the regulation characteristics such as the dissociation equilibrium constants of the ionogenic functional groups in the surface layer and the concentration of the potential-determining ions in the bulk solution.

Protein Structure Classification and Loop Modeling Using Multiple Ramachandran Distributions.

PubMed

Najibi, Seyed Morteza; Maadooliat, Mehdi; Zhou, Lan; Huang, Jianhua Z; Gao, Xin

2017-01-01

Recently, the study of protein structures using angular representations has attracted much attention among structural biologists. The main challenge is how to efficiently model the continuous conformational space of the protein structures based on the differences and similarities between different Ramachandran plots. Despite the presence of statistical methods for modeling angular data of proteins, there is still a substantial need for more sophisticated and faster statistical tools to model the large-scale circular datasets. To address this need, we have developed a nonparametric method for collective estimation of multiple bivariate density functions for a collection of populations of protein backbone angles. The proposed method takes into account the circular nature of the angular data using trigonometric spline which is more efficient compared to existing methods. This collective density estimation approach is widely applicable when there is a need to estimate multiple density functions from different populations with common features. Moreover, the coefficients of adaptive basis expansion for the fitted densities provide a low-dimensional representation that is useful for visualization, clustering, and classification of the densities. The proposed method provides a novel and unique perspective to two important and challenging problems in protein structure research: structure-based protein classification and angular-sampling-based protein loop structure prediction.

The Richness Dependence of Galaxy Cluster Correlations: Results From A Redshift Survey Of Rich APM Clusters

NASA Technical Reports Server (NTRS)

Croft, R. A. C.; Dalton, G. B.; Efstathiou, G.; Sutherland, W. J.; Maddox, S. J.

1997-01-01

We analyze the spatial clustering properties of a new catalog of very rich galaxy clusters selected from the APM Galaxy Survey. These clusters are of comparable richness and space density to Abell Richness Class greater than or equal to 1 clusters, but selected using an objective algorithm from a catalog demonstrably free of artificial inhomogeneities. Evaluation of the two-point correlation function xi(sub cc)(r) for the full sample and for richer subsamples reveals that the correlation amplitude is consistent with that measured for lower richness APM clusters and X-ray selected clusters. We apply a maximum likelihood estimator to find the best fitting slope and amplitude of a power law fit to x(sub cc)(r), and to estimate the correlation length r(sub 0) (the value of r at which xi(sub cc)(r) is equal to unity). For clusters with a mean space density of 1.6 x 10(exp -6) h(exp 3) MpC(exp -3) (equivalent to the space density of Abell Richness greater than or equal to 2 clusters), we find r(sub 0) = 21.3(+11.1/-9.3) h(exp -1) Mpc (95% confidence limits). This is consistent with the weak richness dependence of xi(sub cc)(r) expected in Gaussian models of structure formation. In particular, the amplitude of xi(sub cc)(r) at all richnesses matches that of xi(sub cc)(r) for clusters selected in N-Body simulations of a low density Cold Dark Matter model.

Improved First Pass Spiral Myocardial Perfusion Imaging with Variable Density Trajectories

PubMed Central

Salerno, Michael; Sica, Christopher; Kramer, Christopher M.; Meyer, Craig H.

2013-01-01

Purpose To develop and evaluate variable-density (VD) spiral first-pass perfusion pulse sequences for improved efficiency and off-resonance performance and to demonstrate the utility of an apodizing density compensation function (DCF) to improve SNR and reduce dark-rim artifact caused by cardiac motion and Gibbs Ringing. Methods Three variable density spiral trajectories were designed, simulated, and evaluated in 18 normal subjects, and in 8 patients with cardiac pathology on a 1.5T scanner. Results By utilizing a density compensation function (DCF) which intentionally apodizes the k-space data, the side-lobe amplitude of the theoretical PSF is reduced by 68%, with only a 13% increase in the FWHM of the main-lobe as compared to the same data corrected with a conventional VD DCF, and has an 8% higher resolution than a uniform density spiral with the same number of interleaves and readout duration. Furthermore, this strategy results in a greater than 60% increase in measured SNR as compared to the same VD spiral data corrected with a conventional DCF (p<0.01). Perfusion defects could be clearly visualized with minimal off-resonance and dark-rim artifacts. Conclusion VD spiral pulse sequences using an apodized DCF produce high-quality first-pass perfusion images with minimal dark-rim and off-resonance artifacts, high SNR and CNR and good delineation of resting perfusion abnormalities. PMID:23280884

Small black holes in global AdS spacetime

NASA Astrophysics Data System (ADS)

Jokela, Niko; Pönni, Arttu; Vuorinen, Aleksi

2016-04-01

We study the properties of two-point functions and quasinormal modes in a strongly coupled field theory holographically dual to a small black hole in global anti-de Sitter spacetime. Our results are seen to smoothly interpolate between known limits corresponding to large black holes and thermal AdS space, demonstrating that the Son-Starinets prescription works even when there is no black hole in the spacetime. Omitting issues related to the internal space, the results can be given a field theory interpretation in terms of the microcanonical ensemble, which provides access to energy densities forbidden in the canonical description.

Values of the phase space factors for double beta decay

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stoica, Sabin, E-mail: stoica@theory.nipne.ro; Mirea, Mihai; Horia Hulubei National Institute of Physics and Nuclear Engineering, 30 Reactorului street, P.O. Box MG6, Magurele

2015-10-28

We report an up-date list of the experimentally most interesting phase space factors for double beta decay (DBD). The electron/positron wave functions are obtained by solving the Dirac equations with a Coulomb potential derived from a realistic proton density distribution in nucleus and with inclusion of the finite nuclear size (FNS) and electron screening (ES) effects. We build up new numerical routines which allow us a good control of the accuracy of calculations. We found several notable differences as compared with previous results reported in literature and possible sources of these discrepancies are discussed.

An operational modal analysis method in frequency and spatial domain

NASA Astrophysics Data System (ADS)

Wang, Tong; Zhang, Lingmi; Tamura, Yukio

2005-12-01

A frequency and spatial domain decomposition method (FSDD) for operational modal analysis (OMA) is presented in this paper, which is an extension of the complex mode indicator function (CMIF) method for experimental modal analysis (EMA). The theoretical background of the FSDD method is clarified. Singular value decomposition is adopted to separate the signal space from the noise space. Finally, an enhanced power spectrum density (PSD) is proposed to obtain more accurate modal parameters by curve fitting in the frequency domain. Moreover, a simulation case and an application case are used to validate this method.

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes.

PubMed

Tecmer, Paweł; Gomes, André Severo Pereira; Knecht, Stefan; Visscher, Lucas

2014-07-28

We present a study of the electronic structure of the [UO2](+), [UO2](2 +), [UO2](3 +), NUO, [NUO](+), [NUO](2 +), [NUN](-), NUN, and [NUN](+) molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

NASA Astrophysics Data System (ADS)

Tecmer, Paweł; Severo Pereira Gomes, André; Knecht, Stefan; Visscher, Lucas

2014-07-01

We present a study of the electronic structure of the [UO2]+, [UO2]2 +, [UO2]3 +, NUO, [NUO]+, [NUO]2 +, [NUN]-, NUN, and [NUN]+ molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin-orbit coupling and Gaunt interactions are compared to results obtained with the Dirac-Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity).

Cost Modeling for Space Optical Telescope Assemblies

NASA Technical Reports Server (NTRS)

Stahl, H. Philip; Henrichs, Todd; Luedtke, Alexander; West, Miranda

2011-01-01

Parametric cost models are used to plan missions, compare concepts and justify technology investments. This paper reviews an on-going effort to develop cost modes for space telescopes. This paper summarizes the methodology used to develop cost models and documents how changes to the database have changed previously published preliminary cost models. While the cost models are evolving, the previously published findings remain valid: it costs less per square meter of collecting aperture to build a large telescope than a small telescope; technology development as a function of time reduces cost; and lower areal density telescopes cost more than more massive telescopes.

Scale matters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Margolin, L. G.

The applicability of Navier–Stokes equations is limited to near-equilibrium flows in which the gradients of density, velocity and energy are small. Here I propose an extension of the Chapman–Enskog approximation in which the velocity probability distribution function (PDF) is averaged in the coordinate phase space as well as the velocity phase space. I derive a PDF that depends on the gradients and represents a first-order generalization of local thermodynamic equilibrium. I then integrate this PDF to derive a hydrodynamic model. Finally, I discuss the properties of that model and its relation to the discrete equations of computational fluid dynamics.

Scale matters

DOE PAGES

Margolin, L. G.

2018-03-19

The applicability of Navier–Stokes equations is limited to near-equilibrium flows in which the gradients of density, velocity and energy are small. Here I propose an extension of the Chapman–Enskog approximation in which the velocity probability distribution function (PDF) is averaged in the coordinate phase space as well as the velocity phase space. I derive a PDF that depends on the gradients and represents a first-order generalization of local thermodynamic equilibrium. I then integrate this PDF to derive a hydrodynamic model. Finally, I discuss the properties of that model and its relation to the discrete equations of computational fluid dynamics.

47 CFR 25.146 - Licensing and operating rules for the non-geostationary satellite orbit Fixed-Satellite Service...

Code of Federal Regulations, 2013 CFR

2013-10-01

...-density, in the space-to-Earth direction, (EPFD down) limits. (i) Provide a set of power flux-density (PFD) masks, on the surface of the Earth, for each space station in the NGSO FSS system. The PFD masks shall.... (2) Single-entry additional operational equivalent power flux-density, in the space-to-Earth...

On Exact Solutions of Rarefaction-Rarefaction Interactions in Compressible Isentropic Flow

NASA Astrophysics Data System (ADS)

Jenssen, Helge Kristian

2017-12-01

Consider the interaction of two centered rarefaction waves in one-dimensional, compressible gas flow with pressure function p(ρ )=a^2ρ ^γ with γ >1. The classic hodograph approach of Riemann provides linear 2nd order equations for the time and space variables t, x as functions of the Riemann invariants r, s within the interaction region. It is well known that t( r, s) can be given explicitly in terms of the hypergeometric function. We present a direct calculation (based on works by Darboux and Martin) of this formula, and show how the same approach provides an explicit formula for x( r, s) in terms of Appell functions (two-variable hypergeometric functions). Motivated by the issue of vacuum and total variation estimates for 1-d Euler flows, we then use the explicit t-solution to monitor the density field and its spatial variation in interactions of two centered rarefaction waves. It is found that the variation is always non-monotone, and that there is an overall increase in density variation if and only if γ >3. We show that infinite duration of the interaction is characterized by approach toward vacuum in the interaction region, and that this occurs if and only if the Riemann problem defined by the extreme initial states generates a vacuum. Finally, it is verified that the minimal density in such interactions decays at rate O(1)/ t.

X-ray constraints on the fraction of obscured active galactic nuclei at high accretion luminosities

NASA Astrophysics Data System (ADS)

Georgakakis, A.; Salvato, M.; Liu, Z.; Buchner, J.; Brandt, W. N.; Ananna, T. Tasnim; Schulze, A.; Shen, Yue; LaMassa, S.; Nandra, K.; Merloni, A.; McGreer, I. D.

2017-08-01

The wide-area XMM-XXL X-ray survey is used to explore the fraction of obscured active galactic nuclei (AGNs) at high accretion luminosities, LX(2-10 keV) ≳ 1044 erg s - 1, and out to redshift z ≈ 1.5. The sample covers an area of about 14 deg2 and provides constraints on the space density of powerful AGNs over a wide range of neutral hydrogen column densities extending beyond the Compton-thick limit, NH ≈ 1024 cm - 2. The fraction of obscured Compton-thin (NH = 1022-1024 cm - 2) AGNs is estimated to be ≈0.35 for luminosities LX(2-10 keV) > 1044 erg s - 1, independent of redshift. For less luminous sources, the fraction of obscured Compton-thin AGNs increases from 0.45 ± 0.10 at z = 0.25 to 0.75 ± 0.05 at z = 1.25. Studies that select AGNs in the infrared via template fits to the observed spectral energy distribution of extragalactic sources estimate space densities at high accretion luminosities consistent with the XMM-XXL constraints. There is no evidence for a large population of AGNs (e.g. heavily obscured) identified in the infrared and missed at X-ray wavelengths. We further explore the mid-infrared colours of XMM-XXL AGNs as a function of accretion luminosity, column density and redshift. The fraction of XMM-XXL sources that lie within the mid-infrared colour wedges defined in the literature to select AGNs is primarily a function of redshift. This fraction increases from about 20-30 per cent at z = 0.25 to about 50-70 per cent at z = 1.5.

Communication: A difference density picture for the self-consistent field ansatz.

PubMed

Parrish, Robert M; Liu, Fang; Martínez, Todd J

2016-04-07

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-04-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

Carrier density control of magnetism and Berry phases in doped EuTiO3

NASA Astrophysics Data System (ADS)

Ahadi, Kaveh; Gui, Zhigang; Porter, Zach; Lynn, Jeffrey W.; Xu, Zhijun; Wilson, Stephen D.; Janotti, Anderson; Stemmer, Susanne

2018-05-01

In materials with broken time-reversal symmetry, the Berry curvature acts as a reciprocal space magnetic field on the conduction electrons and is a significant contribution to the magnetotransport properties, including the intrinsic anomalous Hall effect. Here, we report neutron diffraction, transport, and magnetization measurements of thin films of doped EuTiO3, an itinerant magnetic material, as a function of carrier density and magnetic field. These films are itinerant antiferromagnets at all doping concentrations. At low carrier densities, the magnetoresistance indicates a metamagnetic transition, which is absent at high carrier densities (>6 × 1020 cm-3). Strikingly, the crossover coincides with a sign change in the spontaneous Hall effects, indicating a sign change in the Berry curvature. We discuss the results in the context of the band structure topology and its coupling to the magnetic texture.

Use of uninformative priors to initialize state estimation for dynamical systems

NASA Astrophysics Data System (ADS)

Worthy, Johnny L.; Holzinger, Marcus J.

2017-10-01

The admissible region must be expressed probabilistically in order to be used in Bayesian estimation schemes. When treated as a probability density function (PDF), a uniform admissible region can be shown to have non-uniform probability density after a transformation. An alternative approach can be used to express the admissible region probabilistically according to the Principle of Transformation Groups. This paper uses a fundamental multivariate probability transformation theorem to show that regardless of which state space an admissible region is expressed in, the probability density must remain the same under the Principle of Transformation Groups. The admissible region can be shown to be analogous to an uninformative prior with a probability density that remains constant under reparameterization. This paper introduces requirements on how these uninformative priors may be transformed and used for state estimation and the difference in results when initializing an estimation scheme via a traditional transformation versus the alternative approach.

New Evidence for a Large Local Void From the UKIDSS LAS + SDSS

NASA Astrophysics Data System (ADS)

Keenan, Ryan; Barger, A. J.

2013-01-01

Recent cosmological modeling efforts have shown that a local under-density on scales of a few hundred Mpc (out to z ~ 0.1) could produce the apparent acceleration of the expansion of the universe observed via type Ia supernovae. Several studies of galaxy counts in the near-infrared (NIR) have found that the local universe appears underdense by ~25 - 50% compared with regions a few hundred Mpc distant (e.g. Keenan et al., 2010). An accurate characterization of any such under-density will be important for studies seeking to understand the nature of dark energy. If the space density of galaxies is rising as a function of redshift, then the luminosity density, as measured via the NIR galaxy luminosity function (LF), should be rising as well. In Keenan et al. (2012), we presented a study of the NIR LF at z ~ 0.2 and found that the product φ*L* (the peak of the luminosity density distribution) at z ~ 0.2 is roughly ~ 30% higher than that measured at z ~ 0.05. Here we present the results from a study of the NIR LF derived from galaxies selected from the UKIRT Infrared Deep Sky Large Area Survey (UKIDSS LAS) combined with spectroscopy from the Sloan Digital Sky Survey (SDSS). We confirm the apparent rise in luminosity density found in Keenan et al. (2012) from z = 0.05 to z = 0.1 and provide the first self-consistent measurements of the NIR luminosity density out to z ~ 0.15.

Solution of the finite Milne problem in stochastic media with RVT Technique

NASA Astrophysics Data System (ADS)

Slama, Howida; El-Bedwhey, Nabila A.; El-Depsy, Alia; Selim, Mustafa M.

2017-12-01

This paper presents the solution to the Milne problem in the steady state with isotropic scattering phase function. The properties of the medium are considered as stochastic ones with Gaussian or exponential distributions and hence the problem treated as a stochastic integro-differential equation. To get an explicit form for the radiant energy density, the linear extrapolation distance, reflectivity and transmissivity in the deterministic case the problem is solved using the Pomraning-Eddington method. The obtained solution is found to be dependent on the optical space variable and thickness of the medium which are considered as random variables. The random variable transformation (RVT) technique is used to find the first probability density function (1-PDF) of the solution process. Then the stochastic linear extrapolation distance, reflectivity and transmissivity are calculated. For illustration, numerical results with conclusions are provided.

Space-Pseudo-Time Method: Application to the One-Dimensional Coulomb Potential and Density Funtional Theory

NASA Astrophysics Data System (ADS)

Weatherford, Charles; Gebremedhin, Daniel

2016-03-01

A new and efficient way of evolving a solution to an ordinary differential equation is presented. A finite element method is used where we expand in a convenient local basis set of functions that enforce both function and first derivative continuity across the boundaries of each element. We also implement an adaptive step size choice for each element that is based on a Taylor series expansion. The method is applied to solve for the eigenpairs of the one-dimensional soft-coulomb potential and the hard-coulomb limit is studied. The method is then used to calculate a numerical solution of the Kohn-Sham differential equation within the local density approximation is presented and is applied to the helium atom. Supported by the National Nuclear Security Agency, the Nuclear Regulatory Commission, and the Defense Threat Reduction Agency.

QCD equation of state at nonzero chemical potential: continuum results with physical quark masses at order μ 2

NASA Astrophysics Data System (ADS)

Borsányi, Sz.; Endrődi, G.; Fodor, Z.; Katz, S. D.; Krieg, S.; Ratti, C.; Szabó, K. K.

2012-08-01

We determine the equation of state of QCD for nonzero chemical potentials via a Taylor expansion of the pressure. The results are obtained for N f = 2 + 1 flavors of quarks with physical masses, on various lattice spacings. We present results for the pressure, interaction measure, energy density, entropy density, and the speed of sound for small chemical potentials. At low temperatures we compare our results with the Hadron Resonance Gas model. We also express our observables along trajectories of constant entropy over particle number. A simple parameterization is given (the Matlab/Octave script parameterization.m, submitted to the arXiv along with the paper), which can be used to reconstruct the observables as functions of T and μ, or as functions of T and S/N.

Spacing distribution functions for 1D point island model with irreversible attachment

NASA Astrophysics Data System (ADS)

Gonzalez, Diego; Einstein, Theodore; Pimpinelli, Alberto

2011-03-01

We study the configurational structure of the point island model for epitaxial growth in one dimension. In particular, we calculate the island gap and capture zone distributions. Our model is based on an approximate description of nucleation inside the gaps. Nucleation is described by the joint probability density p xy n (x,y), which represents the probability density to have nucleation at position x within a gap of size y. Our proposed functional form for p xy n (x,y) describes excellently the statistical behavior of the system. We compare our analytical model with extensive numerical simulations. Our model retains the most relevant physical properties of the system. This work was supported by the NSF-MRSEC at the University of Maryland, Grant No. DMR 05-20471, with ancillary support from the Center for Nanophysics and Advanced Materials (CNAM).

The correlation function of galaxy ellipticities produced by gravitational lensing

NASA Technical Reports Server (NTRS)

Miralda-Escude, Jordi

1991-01-01

The correlation of galaxy ellipticities produced by gravitational lensing is calculated as a function of the power spectrum of density fluctuations in the universe by generalizing an analytical method developed by Gunn (1967). The method is applied to a model where identical objects with spherically symmetric density profiles are randomly laid down in space, and to the cold dark matter model. The possibility of detecting this correlation is discussed. Although an ellipticity correlation can also be caused by an intrinsic alignment of the axes of galaxies belonging to a cluster or a supercluster, a method is suggested by which one type of correlation can be distinguished from another. The advantage of this ellipticity correlation is that it is one of the few astronomical observations that can directly probe large-scale mass fluctuations in the universe.

Molecular dynamics simulation of polyacrylamides in potassium montmorillonite clay hydrates

NASA Astrophysics Data System (ADS)

Zhang, Junfang; Rivero, Mayela; Choi, S. K.

2007-02-01

We present molecular dynamics simulation results for polyacrylamide in potassium montmorillonite clay-aqueous systems. Interlayer molecular structure and dynamics properties are investigated. The number density profile, radial distribution function, root-mean-square deviation (RMSD), mean-square displacement (MSD) and diffusion coefficient are reported. The calculations are conducted in constant NVT ensembles, at T = 300 K and with layer spacing of 40 Å. Our simulation results showed that polyacrylamides had little impact on the structure of interlayer water. Density profiles and radial distribution function indicated that hydration shells were formed. In the presence of polyacrylamides more potassium counterions move close to the clay surface while water molecules move away, indicating that potassium counterions are hydrated to a lesser extent than the system in which no polyacrylamides were added. The diffusion coefficients for potassium and water decreased when polyacrylamides were added.

Constructing 1/ωα noise from reversible Markov chains

NASA Astrophysics Data System (ADS)

Erland, Sveinung; Greenwood, Priscilla E.

2007-09-01

This paper gives sufficient conditions for the output of 1/ωα noise from reversible Markov chains on finite state spaces. We construct several examples exhibiting this behavior in a specified range of frequencies. We apply simple representations of the covariance function and the spectral density in terms of the eigendecomposition of the probability transition matrix. The results extend to hidden Markov chains. We generalize the results for aggregations of AR1-processes of C. W. J. Granger [J. Econometrics 14, 227 (1980)]. Given the eigenvalue function, there is a variety of ways to assign values to the states such that the 1/ωα condition is satisfied. We show that a random walk on a certain state space is complementary to the point process model of 1/ω noise of B. Kaulakys and T. Meskauskas [Phys. Rev. E 58, 7013 (1998)]. Passing to a continuous state space, we construct 1/ωα noise which also has a long memory.

The Gaussian streaming model and convolution Lagrangian effective field theory

DOE PAGES

Vlah, Zvonimir; Castorina, Emanuele; White, Martin

2016-12-05

We update the ingredients of the Gaussian streaming model (GSM) for the redshift-space clustering of biased tracers using the techniques of Lagrangian perturbation theory, effective field theory (EFT) and a generalized Lagrangian bias expansion. After relating the GSM to the cumulant expansion, we present new results for the real-space correlation function, mean pairwise velocity and pairwise velocity dispersion including counter terms from EFT and bias terms through third order in the linear density, its leading derivatives and its shear up to second order. We discuss the connection to the Gaussian peaks formalism. We compare the ingredients of the GSM tomore » a suite of large N-body simulations, and show the performance of the theory on the low order multipoles of the redshift-space correlation function and power spectrum. We highlight the importance of a general biasing scheme, which we find to be as important as higher-order corrections due to non-linear evolution for the halos we consider on the scales of interest to us.« less

Asymptotically Vanishing Cosmological Constant in the Multiverse

NASA Astrophysics Data System (ADS)

Kawai, Hikaru; Okada, Takashi

We study the problem of the cosmological constant in the context of the multiverse in Lorentzian space-time, and show that the cosmological constant will vanish in the future. This sort of argument was started by Sidney Coleman in 1989, and he argued that the Euclidean wormholes make the multiverse partition function a superposition of various values of the cosmological constant Λ, which has a sharp peak at Λ = 0. However, the implication of the Euclidean analysis to our Lorentzian space-time is unclear. With this motivation, we analyze the quantum state of the multiverse in Lorentzian space-time by the WKB method, and calculate the density matrix of our universe by tracing out the other universes. Our result predicts vanishing cosmological constant. While Coleman obtained the enhancement at Λ = 0 through the action itself, in our Lorentzian analysis the similar enhancement arises from the front factor of eiS in the universe wave function, which is in the next leading order in the WKB approximation.

Imaging the wave functions of adsorbed molecules

PubMed Central

Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg; Soubatch, Serguei; Tautz, F. Stefan; Ramsey, Michael G.; Puschnig, Peter

2014-01-01

The basis for a quantum-mechanical description of matter is electron wave functions. For atoms and molecules, their spatial distributions and phases are known as orbitals. Although orbitals are very powerful concepts, experimentally only the electron densities and -energy levels are directly observable. Regardless whether orbitals are observed in real space with scanning probe experiments, or in reciprocal space by photoemission, the phase information of the orbital is lost. Here, we show that the experimental momentum maps of angle-resolved photoemission from molecular orbitals can be transformed to real-space orbitals via an iterative procedure which also retrieves the lost phase information. This is demonstrated with images obtained of a number of orbitals of the molecules pentacene (C22H14) and perylene-3,4,9,10-tetracarboxylic dianhydride (C24H8O6), adsorbed on silver, which are in excellent agreement with ab initio calculations. The procedure requires no a priori knowledge of the orbitals and is shown to be simple and robust. PMID:24344291

The Gaussian streaming model and convolution Lagrangian effective field theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlah, Zvonimir; Castorina, Emanuele; White, Martin, E-mail: zvlah@stanford.edu, E-mail: ecastorina@berkeley.edu, E-mail: mwhite@berkeley.edu

We update the ingredients of the Gaussian streaming model (GSM) for the redshift-space clustering of biased tracers using the techniques of Lagrangian perturbation theory, effective field theory (EFT) and a generalized Lagrangian bias expansion. After relating the GSM to the cumulant expansion, we present new results for the real-space correlation function, mean pairwise velocity and pairwise velocity dispersion including counter terms from EFT and bias terms through third order in the linear density, its leading derivatives and its shear up to second order. We discuss the connection to the Gaussian peaks formalism. We compare the ingredients of the GSM tomore » a suite of large N-body simulations, and show the performance of the theory on the low order multipoles of the redshift-space correlation function and power spectrum. We highlight the importance of a general biasing scheme, which we find to be as important as higher-order corrections due to non-linear evolution for the halos we consider on the scales of interest to us.« less

Metaheuristics-Assisted Combinatorial Screening of Eu2+-Doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N Compositional Space in Search of a Narrow-Band Green Emitting Phosphor and Density Functional Theory Calculations.

PubMed

Lee, Jin-Woong; Singh, Satendra Pal; Kim, Minseuk; Hong, Sung Un; Park, Woon Bae; Sohn, Kee-Sun

2017-08-21

A metaheuristics-based design would be of great help in relieving the enormous experimental burdens faced during the combinatorial screening of a huge, multidimensional search space, while providing the same effect as total enumeration. In order to tackle the high-throughput powder processing complications and to secure practical phosphors, metaheuristics, an elitism-reinforced nondominated sorting genetic algorithm (NSGA-II), was employed in this study. The NSGA-II iteration targeted two objective functions. The first was to search for a higher emission efficacy. The second was to search for narrow-band green color emissions. The NSGA-II iteration finally converged on BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors in the Eu 2+ -doped Ca-Sr-Ba-Li-Mg-Al-Si-Ge-N compositional search space. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor, which was synthesized with no human intervention via the assistance of NSGA-II, was a clear single phase and gave an acceptable luminescence. The BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphor as well as all other phosphors that appeared during the NSGA-II iterations were examined in detail by employing powder X-ray diffraction-based Rietveld refinement, X-ray absorption near edge structure, density functional theory calculation, and time-resolved photoluminescence. The thermodynamic stability and the band structure plausibility were confirmed, and more importantly a novel approach to the energy transfer analysis was also introduced for BaLi 2 Al 2 Si 2 N 6 :Eu 2+ phosphors.

Ensemble theory for slightly deformable granular matter.

PubMed

Tejada, Ignacio G

2014-09-01

Given a granular system of slightly deformable particles, it is possible to obtain different static and jammed packings subjected to the same macroscopic constraints. These microstates can be compared in a mathematical space defined by the components of the force-moment tensor (i.e. the product of the equivalent stress by the volume of the Voronoi cell). In order to explain the statistical distributions observed there, an athermal ensemble theory can be used. This work proposes a formalism (based on developments of the original theory of Edwards and collaborators) that considers both the internal and the external constraints of the problem. The former give the density of states of the points of this space, and the latter give their statistical weight. The internal constraints are those caused by the intrinsic features of the system (e.g. size distribution, friction, cohesion). They, together with the force-balance condition, determine which the possible local states of equilibrium of a particle are. Under the principle of equal a priori probabilities, and when no other constraints are imposed, it can be assumed that particles are equally likely to be found in any one of these local states of equilibrium. Then a flat sampling over all these local states turns into a non-uniform distribution in the force-moment space that can be represented with density of states functions. Although these functions can be measured, some of their features are explored in this paper. The external constraints are those macroscopic quantities that define the ensemble and are fixed by the protocol. The force-moment, the volume, the elastic potential energy and the stress are some examples of quantities that can be expressed as functions of the force-moment. The associated ensembles are included in the formalism presented here.

Reduction, analysis, and properties of electric current systems in solar active regions

NASA Technical Reports Server (NTRS)

Gary, G. Allen; Demoulin, Pascal

1995-01-01

The specific attraction and, in large part, the significance of solar magnetograms lie in the fact that they give the most important data on the electric currents and the nonpotentiality of active regions. Using the vector magnetograms from the Marshall Space Flight Center (MSFC), we employ a unique technique in the area of data analysis for resolving the 180 deg ambiguity in order to calculate the spatial structure of the vertical electric current density. The 180 deg ambiguity is resolved by applying concepts from the nonlinear multivariable optimization theory. The technique is shown to be of particular importance in very nonpotential active regions. The characterization of the vertical electric current density for a set of vector magnetograms using this method then gives the spatial scale, locations, and magnitude of these current systems. The method, which employs an intermediate parametric function which covers the magnetogram and which defines the local `preferred' direction, minimizes a specific functional of the observed transverse magnetic field. The specific functional that is successful is the integral of the square of the vertical current density. We find that the vertical electric current densities have common characteristics for the extended bipolar (beta) (gamma) (delta)-regions studied. The largest current systems have j(sub z)'s which maximizes around 30 mA/sq m and have a linear decreasing distribution to a diameter of 30 Mn.

Reduction, Analysis, and Properties of Electric Current Systems in Solar Active Regions

NASA Technical Reports Server (NTRS)

Gary, G. Allen; Demoulin, Pascal

1995-01-01

The specific attraction and, in large part, the significance of solar vector magnetograms lie in the fact that they give the most important data on the electric currents and the nonpotentiality of active regions. Using the vector magnetograms from the Marshall Space Flight Center (MSFC), we employ a unique technique in the area of data analysis for resolving the 180 degree ambiguity in order to calculate the spatial structure of the vertical electric current density. The 180 degree ambiguity is resolved by applying concepts from the nonlinear multivariable optimization theory. The technique is shown to be of particular importance in very nonpotential active regions. The characterization of the vertical electric current density for a set of vector magnetograms using this method then gives the spatial scale, locations, and magnitude of these current systems. The method, which employs an intermediate parametric function which covers the magnetogram and which defines the local "preferred" direction, minimizes a specific functional of the observed transverse magnetic field. The specific functional that is successful is the integral of the square of the vertical current density. We find that the vertical electric current densities have common characteristics for the extended bipolar beta gamma delta-regions studied. The largest current systems have j(sub z)'s which maximizes around 30 mA per square meter and have a linear decreasing distribution to a diameter of 30 Mm.

densityCut: an efficient and versatile topological approach for automatic clustering of biological data

PubMed Central

Ding, Jiarui; Shah, Sohrab; Condon, Anne

2016-01-01

Motivation: Many biological data processing problems can be formalized as clustering problems to partition data points into sensible and biologically interpretable groups. Results: This article introduces densityCut, a novel density-based clustering algorithm, which is both time- and space-efficient and proceeds as follows: densityCut first roughly estimates the densities of data points from a K-nearest neighbour graph and then refines the densities via a random walk. A cluster consists of points falling into the basin of attraction of an estimated mode of the underlining density function. A post-processing step merges clusters and generates a hierarchical cluster tree. The number of clusters is selected from the most stable clustering in the hierarchical cluster tree. Experimental results on ten synthetic benchmark datasets and two microarray gene expression datasets demonstrate that densityCut performs better than state-of-the-art algorithms for clustering biological datasets. For applications, we focus on the recent cancer mutation clustering and single cell data analyses, namely to cluster variant allele frequencies of somatic mutations to reveal clonal architectures of individual tumours, to cluster single-cell gene expression data to uncover cell population compositions, and to cluster single-cell mass cytometry data to detect communities of cells of the same functional states or types. densityCut performs better than competing algorithms and is scalable to large datasets. Availability and Implementation: Data and the densityCut R package is available from https://bitbucket.org/jerry00/densitycut_dev. Contact: condon@cs.ubc.ca or sshah@bccrc.ca or jiaruid@cs.ubc.ca Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27153661

Real-space and reciprocal-space Berry phases in the Hall effect of Mn(1-x)Fe(x)Si.

PubMed

Franz, C; Freimuth, F; Bauer, A; Ritz, R; Schnarr, C; Duvinage, C; Adams, T; Blügel, S; Rosch, A; Mokrousov, Y; Pfleiderer, C

2014-05-09

We report an experimental and computational study of the Hall effect in Mn(1-x)Fe(x)Si, as complemented by measurements in Mn(1-x)Co(x)Si, when helimagnetic order is suppressed under substitutional doping. For small x the anomalous Hall effect (AHE) and the topological Hall effect (THE) change sign. Under larger doping the AHE remains small and consistent with the magnetization, while the THE grows by over a factor of 10. Both the sign and the magnitude of the AHE and the THE are in excellent agreement with calculations based on density functional theory. Our study provides the long-sought material-specific microscopic justification that, while the AHE is due to the reciprocal-space Berry curvature, the THE originates in real-space Berry phases.

A quantitative analysis of IRAS maps of molecular clouds

NASA Technical Reports Server (NTRS)

Wiseman, Jennifer J.; Adams, Fred C.

1994-01-01

We present an analysis of IRAS maps of five molecular clouds: Orion, Ophiuchus, Perseus, Taurus, and Lupus. For the classification and description of these astrophysical maps, we use a newly developed technique which considers all maps of a given type to be elements of a pseudometric space. For each physical characteristic of interest, this formal system assigns a distance function (a pseudometric) to the space of all maps: this procedure allows us to measure quantitatively the difference between any two maps and to order the space of all maps. We thus obtain a quantitative classification scheme for molecular clouds. In this present study we use the IRAS continuum maps at 100 and 60 micrometer(s) to produce column density (or optical depth) maps for the five molecular cloud regions given above. For this sample of clouds, we compute the 'output' functions which measure the distribution of density, the distribution of topological components, the self-gravity, and the filamentary nature of the clouds. The results of this work provide a quantitative description of the structure in these molecular cloud regions. We then order the clouds according to the overall environmental 'complexity' of these star-forming regions. Finally, we compare our results with the observed populations of young stellar objects in these clouds and discuss the possible environmental effects on the star-formation process. Our results are consistent with the recently stated conjecture that more massive stars tend to form in more 'complex' environments.

Assessment of housing density, space allocation and social hierarchy of laboratory rats on behavioural measures of welfare.

PubMed

Barker, Timothy Hugh; George, Rebecca Peta; Howarth, Gordon Stanley; Whittaker, Alexandra Louise

2017-01-01

Minimum space allowances for laboratory rats are legislated based on weight and stocking rates, with the understanding that increased housing density encourages crowding stress. However, there is little evidence for these recommendations, especially when considering positive welfare outcomes. This study consisted of two experiments which investigated the effects of housing density (rats per cage), space allocation (surface area per rat) and social rank (dominance hierarchy) on the ability to perform simple behavioural tests. Male Sprague Dawley (SD) rats (n = 64) were allocated to either high-density (n = 8) or low-density (n = 8) cages. The second experiment investigated the effects of surface area. SD rats (n = 40) were housed in dyads in either the large (n = 10) or small (n = 10) cage. In both experiments, animals were tested on a judgment bias paradigm, with their responses to an ambiguous stimulus being ascribed as optimistic or pessimistic. Animals were also tested on open-field, novel-object recognition and social-interaction tests. Recordings were taken from 1700-2100h daily for rat observation and social rank establishment. Dominant animals responded with significantly more optimistic decisions compared to subordinates for both the housing density (p<0.001) and space allocation (p = 0.0015) experiment. Dominant animals responded with increased social affiliative behaviours in the social-interaction test, and spent more time in the centre of the open-field test for both experiments. No significance was detected between housing density or space allocation treatments. These findings suggest that social rank is a significantly greater modifier of affective state than either housing density or space allocation. This finding has not yet been reported and suggests that future drafts of housing guidelines should consider animal social status in addition to floor space requirements.

Assessment of housing density, space allocation and social hierarchy of laboratory rats on behavioural measures of welfare

PubMed Central

George, Rebecca Peta; Howarth, Gordon Stanley; Whittaker, Alexandra Louise

2017-01-01

Minimum space allowances for laboratory rats are legislated based on weight and stocking rates, with the understanding that increased housing density encourages crowding stress. However, there is little evidence for these recommendations, especially when considering positive welfare outcomes. This study consisted of two experiments which investigated the effects of housing density (rats per cage), space allocation (surface area per rat) and social rank (dominance hierarchy) on the ability to perform simple behavioural tests. Male Sprague Dawley (SD) rats (n = 64) were allocated to either high-density (n = 8) or low-density (n = 8) cages. The second experiment investigated the effects of surface area. SD rats (n = 40) were housed in dyads in either the large (n = 10) or small (n = 10) cage. In both experiments, animals were tested on a judgment bias paradigm, with their responses to an ambiguous stimulus being ascribed as optimistic or pessimistic. Animals were also tested on open-field, novel-object recognition and social-interaction tests. Recordings were taken from 1700-2100h daily for rat observation and social rank establishment. Dominant animals responded with significantly more optimistic decisions compared to subordinates for both the housing density (p<0.001) and space allocation (p = 0.0015) experiment. Dominant animals responded with increased social affiliative behaviours in the social-interaction test, and spent more time in the centre of the open-field test for both experiments. No significance was detected between housing density or space allocation treatments. These findings suggest that social rank is a significantly greater modifier of affective state than either housing density or space allocation. This finding has not yet been reported and suggests that future drafts of housing guidelines should consider animal social status in addition to floor space requirements. PMID:28926644

Leukocyte Recognition Using EM-Algorithm

NASA Astrophysics Data System (ADS)

Colunga, Mario Chirinos; Siordia, Oscar Sánchez; Maybank, Stephen J.

This document describes a method for classifying images of blood cells. Three different classes of cells are used: Band Neutrophils, Eosinophils and Lymphocytes. The image pattern is projected down to a lower dimensional sub space using PCA; the probability density function for each class is modeled with a Gaussian mixture using the EM-Algorithm. A new cell image is classified using the maximum a posteriori decision rule.

An improved probabilistic approach for linking progenitor and descendant galaxy populations using comoving number density

NASA Astrophysics Data System (ADS)

Wellons, Sarah; Torrey, Paul

2017-06-01

Galaxy populations at different cosmic epochs are often linked by cumulative comoving number density in observational studies. Many theoretical works, however, have shown that the cumulative number densities of tracked galaxy populations not only evolve in bulk, but also spread out over time. We present a method for linking progenitor and descendant galaxy populations which takes both of these effects into account. We define probability distribution functions that capture the evolution and dispersion of galaxy populations in number density space, and use these functions to assign galaxies at redshift zf probabilities of being progenitors/descendants of a galaxy population at another redshift z0. These probabilities are used as weights for calculating distributions of physical progenitor/descendant properties such as stellar mass, star formation rate or velocity dispersion. We demonstrate that this probabilistic method provides more accurate predictions for the evolution of physical properties than the assumption of either a constant number density or an evolving number density in a bin of fixed width by comparing predictions against galaxy populations directly tracked through a cosmological simulation. We find that the constant number density method performs least well at recovering galaxy properties, the evolving method density slightly better and the probabilistic method best of all. The improvement is present for predictions of stellar mass as well as inferred quantities such as star formation rate and velocity dispersion. We demonstrate that this method can also be applied robustly and easily to observational data, and provide a code package for doing so.

Theoretical study of the hyperfine parameters of OH

NASA Technical Reports Server (NTRS)

Chong, Delano P.; Langhoff, Stephen R.; Bauschlicher, Charles W., Jr.

1991-01-01

In the present study of the hyperfine parameters of O-17H as a function of the one- and n-particle spaces, all of the parameters except oxygen's spin density, b sub F(O), are sufficiently easily tractable to allow concentration on the computational requirements for accurate determination of b sub F(O). Full configuration-interaction (FCI) calculations in six Gaussian basis sets yield unambiguous results for (1) the effect of uncontracting the O s and p basis sets; (2) that of adding diffuse s and p functions; and (3) that of adding polarization functions to O. The size-extensive modified coupled-pair functional method yields b sub F values which are in fair agreement with FCI results.

The emergence of different tail exponents in the distributions of firm size variables

NASA Astrophysics Data System (ADS)

Ishikawa, Atushi; Fujimoto, Shouji; Watanabe, Tsutomu; Mizuno, Takayuki

2013-05-01

We discuss a mechanism through which inversion symmetry (i.e., invariance of a joint probability density function under the exchange of variables) and Gibrat’s law generate power-law distributions with different tail exponents. Using a dataset of firm size variables, that is, tangible fixed assets K, the number of workers L, and sales Y, we confirm that these variables have power-law tails with different exponents, and that inversion symmetry and Gibrat’s law hold. Based on these findings, we argue that there exists a plane in the three dimensional space (logK,logL,logY), with respect to which the joint probability density function for the three variables is invariant under the exchange of variables. We provide empirical evidence suggesting that this plane fits the data well, and argue that the plane can be interpreted as the Cobb-Douglas production function, which has been extensively used in various areas of economics since it was first introduced almost a century ago.

Synthesis, crystal structure analysis, molecular docking studies and density functional theory predictions of the local reactive properties and degradation properties of a novel halochalcone

NASA Astrophysics Data System (ADS)

Arshad, Suhana; Pillai, Renjith Raveendran; Zainuri, Dian Alwani; Khalib, Nuridayanti Che; Razak, Ibrahim Abdul; Armaković, Stevan; Armaković, Sanja J.

2017-09-01

In the present study, single crystals of E)-3-(3,5-dichlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one, were prepared and structurally characterized by single crystal X-ray diffraction analysis. The molecular structure crystallized in monoclinic crystal system with P21/c space group. Sensitivity of the title molecule towards electrophilic attacks has been examined by calculations of average localized ionization energies (ALIE) and their mapping to electron density surface. Further determination of atoms that could be important reactive centres has been performed by calculations of Fukui functions. Sensitivity of title molecule towards autoxidation and hydrolysis mechanisms has been assessed by calculations of bond dissociation energies and radial distribution functions (RDF), respectively. Also, in order to explore possible binding mode of the title compound towards Dihydrofolate reductase enzyme, we have utilized in silico molecular docking to explore possible binding modes of the title compound with the DHFR enzyme.

General kinetic solution for the Biermann battery with an associated pressure anisotropy generation

NASA Astrophysics Data System (ADS)

Schoeffler, K. M.; Silva, L. O.

2018-01-01

Fully kinetic analytic calculations of an initially Maxwellian distribution with arbitrary density and temperature gradients exhibit the development of temperature anisotropies and magnetic field growth associated with the Biermann battery. The calculation, performed by taking a small order expansion of the ratio of the Debye length to the gradient scale, predicts anisotropies and magnetic fields as a function of space given an arbitrary temperature and density profile. These predictions are shown to qualitatively match the values measured from particle-in-cell simulations, where the development of the Weibel instability occurs at the same location and with a wavenumber aligned with the predicted temperature anisotropy.

On an aggregation in birth-and-death stochastic dynamics

NASA Astrophysics Data System (ADS)

Finkelshtein, Dmitri; Kondratiev, Yuri; Kutoviy, Oleksandr; Zhizhina, Elena

2014-06-01

We consider birth-and-death stochastic dynamics of particle systems with attractive interaction. The heuristic generator of the dynamics has a constant birth rate and density-dependent decreasing death rate. The corresponding statistical dynamics is constructed. Using the Vlasov-type scaling we derive the limiting mesoscopic evolution and prove that this evolution propagates chaos. We study a nonlinear non-local kinetic equation for the first correlation function (density of population). The existence of uniformly bounded solutions as well as solutions growing inside of a bounded domain and expanding in the space are shown. These solutions describe two regimes in the mesoscopic system: regulation and aggregation.

A Kernel-Free Particle-Finite Element Method for Hypervelocity Impact Simulation. Chapter 4

NASA Technical Reports Server (NTRS)

Park, Young-Keun; Fahrenthold, Eric P.

2004-01-01

An improved hybrid particle-finite element method has been developed for the simulation of hypervelocity impact problems. Unlike alternative methods, the revised formulation computes the density without reference to any kernel or interpolation functions, for either the density or the rate of dilatation. This simplifies the state space model and leads to a significant reduction in computational cost. The improved method introduces internal energy variables as generalized coordinates in a new formulation of the thermomechanical Lagrange equations. Example problems show good agreement with exact solutions in one dimension and good agreement with experimental data in a three dimensional simulation.

Distributions and motions of nearby stars defined by objective prism surveys and Hipparcos data

NASA Technical Reports Server (NTRS)

Hemenway, P. D.; Lee, J. T.; Upgren, A. R.

1997-01-01

Material and objective prism spectral classification work is used to determine the space density distribution of nearby common stars to the limits of objective prism spectral surveys. The aim is to extend the knowledge of the local densities of specific spectral types from a radius of 25 pc from the sun, as limited in the Gliese catalog of nearby stars, to 50 pc or more. Future plans for the application of these results to studies of the kinematic and dynamical properties of stars in the solar neighborhood as a function of their physical properties and ages are described.

47 CFR 25.208 - Power flux density limits.

Code of Federal Regulations, 2014 CFR

2014-10-01

... COMMUNICATIONS Technical Standards § 25.208 Power flux density limits. (a) In the band 3650-4200 MHz, the power flux density at the Earth's surface produced by emissions from a space station for all conditions and... and 10.7-11.7 GHz for NGSO FSS space stations, the power flux-density at the Earth's surface produced...

Positive contraction mappings for classical and quantum Schrödinger systems

NASA Astrophysics Data System (ADS)

Georgiou, Tryphon T.; Pavon, Michele

2015-03-01

The classical Schrödinger bridge seeks the most likely probability law for a diffusion process, in path space, that matches marginals at two end points in time; the likelihood is quantified by the relative entropy between the sought law and a prior. Jamison proved that the new law is obtained through a multiplicative functional transformation of the prior. This transformation is characterised by an automorphism on the space of endpoints probability measures, which has been studied by Fortet, Beurling, and others. A similar question can be raised for processes evolving in a discrete time and space as well as for processes defined over non-commutative probability spaces. The present paper builds on earlier work by Pavon and Ticozzi and begins by establishing solutions to Schrödinger systems for Markov chains. Our approach is based on the Hilbert metric and shows that the solution to the Schrödinger bridge is provided by the fixed point of a contractive map. We approach, in a similar manner, the steering of a quantum system across a quantum channel. We are able to establish existence of quantum transitions that are multiplicative functional transformations of a given Kraus map for the cases where the marginals are either uniform or pure states. As in the Markov chain case, and for uniform density matrices, the solution of the quantum bridge can be constructed from the fixed point of a certain contractive map. For arbitrary marginal densities, extensive numerical simulations indicate that iteration of a similar map leads to fixed points from which we can construct a quantum bridge. For this general case, however, a proof of convergence remains elusive.

Results of Kirari optical communication demonstration experiments with NICT optical ground station (KODEN) aiming for future classical and quantum communications in space

NASA Astrophysics Data System (ADS)

Toyoshima, Morio; Takenaka, Hideki; Shoji, Yozo; Takayama, Yoshihisa; Koyama, Yoshisada; Kunimori, Hiroo

2012-05-01

Bi-directional ground-to-satellite laser communication experiments were successfully performed between the optical ground station developed by the National Institute of Information and Communications Technology (NICT), located in Koganei City in suburban Tokyo, and a low earth orbit (LEO) satellite, the "Kirari" Optical Inter-orbit Communications Engineering Test Satellite (OICETS). The experiments were conducted in cooperation with the Japan Aerospace Exploration Agency (JAXA), and called the Kirari Optical communication Demonstration Experiments with the NICT optical ground station (or KODEN). The ground-to-OICETS laser communication experiment was the first in-orbit demonstration involving the LEO satellite. The laser communication experiment was conducted since March 2006. The polarization characteristics of an artificial laser source in space, such as Stokes parameters, and the degree of polarization were measured through space-to-ground atmospheric transmission paths, which results contribute to the link estimation for quantum key distribution via space and provide the potential for enhancements in quantum cryptography on a global scale in the future. The Phase-5 experiment, international laser communications experiments were also successfully conducted with four optical ground stations located in the United States, Spain, Germany, and Japan from April 2009 to September 2009. The purpose of the Phase-5 experiment was to establish OICETS-to-ground laser communication links from the different optical ground stations and the statistical analyses such as the normalized power, scintillation index, probability density function, auto-covariance function, and power spectral density were performed. Thus the applicability of the satellite laser communications was demonstrated, aiming not only for geostationary earth orbit-LEO links but also for ground-to-LEO optical links. This paper presents the results of the KODEN experiments and mainly introduces the common analyses among the different optical ground stations.

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

NASA Astrophysics Data System (ADS)

Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

2006-11-01

The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15kcal/mol error for Coulomb and exchange, respectively. Timing results for single Coulomb energy-force calculations for (H2O)n, n =64, 128, 256, 512, and 1024, in periodic boundary conditions with PME and FFP at two different rms force tolerances are also presented. For the small and intermediate auxiliaries, PME shows faster times than FFP at both accuracies and the advantage of PME widens at higher accuracy, while for the largest auxiliary, the opposite occurs.

Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

PubMed Central

Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.

2007-01-01

The simulation of biological systems by means of current empirical force fields presents shortcomings due to their lack of accuracy, especially in the description of the nonbonded terms. We have previously introduced a force field based on density fitting termed the Gaussian electrostatic model-0 (GEM-0) J.-P. Piquemal et al. [J. Chem. Phys. 124, 104101 (2006)] that improves the description of the nonbonded interactions. GEM-0 relies on density fitting methodology to reproduce each contribution of the constrained space orbital variation (CSOV) energy decomposition scheme, by expanding the electronic density of the molecule in s-type Gaussian functions centered at specific sites. In the present contribution we extend the Coulomb and exchange components of the force field to auxiliary basis sets of arbitrary angular momentum. Since the basis functions with higher angular momentum have directionality, a reference molecular frame (local frame) formalism is employed for the rotation of the fitted expansion coefficients. In all cases the intermolecular interaction energies are calculated by means of Hermite Gaussian functions using the McMurchie-Davidson [J. Comput. Phys. 26, 218 (1978)] recursion to calculate all the required integrals. Furthermore, the use of Hermite Gaussian functions allows a point multipole decomposition determination at each expansion site. Additionally, the issue of computational speed is investigated by reciprocal space based formalisms which include the particle mesh Ewald (PME) and fast Fourier-Poisson (FFP) methods. Frozen-core (Coulomb and exchange-repulsion) intermolecular interaction results for ten stationary points on the water dimer potential-energy surface, as well as a one-dimensional surface scan for the canonical water dimer, formamide, stacked benzene, and benzene water dimers, are presented. All results show reasonable agreement with the corresponding CSOV calculated reference contributions, around 0.1 and 0.15 kcal/mol error for Coulomb and exchange, respectively. Timing results for single Coulomb energy-force calculations for (H2O)n, n=64, 128, 256, 512, and 1024, in periodic boundary conditions with PME and FFP at two different rms force tolerances are also presented. For the small and intermediate auxiliaries, PME shows faster times than FFP at both accuracies and the advantage of PME widens at higher accuracy, while for the largest auxiliary, the opposite occurs. PMID:17115732

Experimental study of high density foods for the Space Operations Center

NASA Technical Reports Server (NTRS)

Ahmed, S. M.

1981-01-01

The experimental study of high density foods for the Space Operations Center is described. A sensory evaluation of the high density foods was conducted first to test the acceptability of the products. A shelf-life study of the high density foods was also conducted for three different time lengths at three different temperatures. The nutritional analysis of the high density foods is at present incomplete.

A method to describe inelastic gamma field distribution in neutron gamma density logging.

PubMed

Zhang, Feng; Zhang, Quanying; Liu, Juntao; Wang, Xinguang; Wu, He; Jia, Wenbao; Ti, Yongzhou; Qiu, Fei; Zhang, Xiaoyang

2017-11-01

Pulsed neutron gamma density logging (NGD) is of great significance for radioprotection and density measurement in LWD, however, the current methods have difficulty in quantitative calculation and single factor analysis for the inelastic gamma field distribution. In order to clarify the NGD mechanism, a new method is developed to describe the inelastic gamma field distribution. Based on the fast-neutron scattering and gamma attenuation, the inelastic gamma field distribution is characterized by the inelastic scattering cross section, fast-neutron scattering free path, formation density and other parameters. And the contribution of formation parameters on the field distribution is quantitatively analyzed. The results shows the contribution of density attenuation is opposite to that of inelastic scattering cross section and fast-neutron scattering free path. And as the detector-spacing increases, the density attenuation gradually plays a dominant role in the gamma field distribution, which means large detector-spacing is more favorable for the density measurement. Besides, the relationship of density sensitivity and detector spacing was studied according to this gamma field distribution, therefore, the spacing of near and far gamma ray detector is determined. The research provides theoretical guidance for the tool parameter design and density determination of pulsed neutron gamma density logging technique. Copyright © 2017 Elsevier Ltd. All rights reserved.

Non-pairwise additivity of the leading-order dispersion energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hollett, Joshua W., E-mail: j.hollett@uwinnipeg.ca

2015-02-28

The leading-order (i.e., dipole-dipole) dispersion energy is calculated for one-dimensional (1D) and two-dimensional (2D) infinite lattices, and an infinite 1D array of infinitely long lines, of doubly occupied locally harmonic wells. The dispersion energy is decomposed into pairwise and non-pairwise additive components. By varying the force constant and separation of the wells, the non-pairwise additive contribution to the dispersion energy is shown to depend on the overlap of density between neighboring wells. As well separation is increased, the non-pairwise additivity of the dispersion energy decays. The different rates of decay for 1D and 2D lattices of wells is explained inmore » terms of a Jacobian effect that influences the number of nearest neighbors. For an array of infinitely long lines of wells spaced 5 bohrs apart, and an inter-well spacing of 3 bohrs within a line, the non-pairwise additive component of the leading-order dispersion energy is −0.11 kJ mol{sup −1} well{sup −1}, which is 7% of the total. The polarizability of the wells and the density overlap between them are small in comparison to that of the atomic densities that arise from the molecular density partitioning used in post-density-functional theory (DFT) damped dispersion corrections, or DFT-D methods. Therefore, the nonadditivity of the leading-order dispersion observed here is a conservative estimate of that in molecular clusters.« less

Growth and photosynthetic responses of wheat plants grown in space

NASA Technical Reports Server (NTRS)

Tripathy, B. C.; Brown, C. S.; Levine, H. G.; Krikorian, A. D.

1996-01-01

Growth and photosynthesis of wheat (Triticum aestivum L. cv Super Dwarf) plants grown onboard the space shuttle Discovery for 10 d were examined. Compared to ground control plants, the shoot fresh weight of space-grown seedlings decreased by 25%. Postflight measurements of the O2 evolution/photosynthetic photon flux density response curves of leaf samples revealed that the CO2-saturated photosynthetic rate at saturating light intensities in space-grown plants declined 25% relative to the rate in ground control plants. The relative quantum yield of CO2-saturated photosynthetic O2 evolution measured at limiting light intensities was not significantly affected. In space-grown plants, the light compensation point of the leaves increased by 33%, which likely was due to an increase (27%) in leaf dark-respiration rates. Related experiments with thylakoids isolated from space-grown plants showed that the light-saturated photosynthetic electron transport rate from H2O through photosystems II and I was reduced by 28%. These results demonstrate that photosynthetic functions are affected by the microgravity environment.

Cesic: optomechanical technology last development results and new HBCesic highly light weighted space mirror development including corrective function 7th international conference on space optics, october 2008

NASA Astrophysics Data System (ADS)

Devilliers, Christophe; Kroedel, Mathias

2017-11-01

Thales-Alenia-Space and ECM has developed a new SiC ceramic composite to produce very lightweight space mirrors and structure. Cesicmade by ECM has been selected for its own intrinsic properties ( high specific Young modulus, high conductivity , low CTE, high strength for a ceramics) and its large manufacturing capabilities. Recently a full monolithic space instrument for earth observation, with a monolithic Cesicstructure and with Cesicmirrors has been designed, manufactured and space qualified and is now ready for launch. The Cesictelescope assembly has been tested under shock environment, vibration loads, and full qualification thermal environment. All these qualification tests were done directly on the flight model. Extensive development has been also performed to design, size, manufacture and test a very light weight reflector shell made as a single part. This 1 meter reflective shell has an areal density of less than 10 Kg/m2 has been manufactured with its surface grounded to the bi parabolic shape. Such challenging areal density has requested a very thin skin associated with a ribs thickness of less than 2mm. In order to demonstrate the high stability and strength of Cesicthe reflector has been tested successfully under very aggressive environment up to 350°C and also an acoustic test with flight representative levels was successfully performed. To produce future very lightweight space mirrors ECM develop with the support of Thales-Alenia-Space since some years an improved version of Cesicceramic, called HB-Cesic©. HB-Cesicmade by ECM is developed for its higher intrinsic properties, Young modulus, strength and especially its direct polishing capabilities down to 3 nm micro-roughness. One of the major targets for this development was also to overcome size limitations of the C/C raw material of currently around 1x1 m to produce mirror up to 3,5 m diameter out of a single C/C raw material block. Under ESA study a 600 mm mirror with a surface density of only 18 Kg/m2 has been designed, sized and manufactured and is currently under polishing at SESO. The polishing to a micro-roughness of far less than 20 nm RMS without expensive overcoatings has been already validated on mirrors up to 800 mm. This 600 mm mirror will be polished to a WFE of less than 20 nm, and afterwards the mirror will be tested under cryogenic environment to measure the WFE evolution between ambient and cryo. The mirror is equipped with a system for focus and astigmatism modification. During the cryo test this system will be activated at cryo temperature to also demonstrate the function of this system. This correction system is developed for future large mirrors for interferometric nulling or aperture synthesis missions like the Darwin mission . For such missions very large and very lightweight mirrors up to 3,5 m diameter with an areal density of less than 25 Kg/m2 are required and thank to the HBCesictechnology such performance is now feasible.

Likelihood reconstruction method of real-space density and velocity power spectra from a redshift galaxy survey

NASA Astrophysics Data System (ADS)

Tang, Jiayu; Kayo, Issha; Takada, Masahiro

2011-09-01

We develop a maximum likelihood based method of reconstructing the band powers of the density and velocity power spectra at each wavenumber bin from the measured clustering features of galaxies in redshift space, including marginalization over uncertainties inherent in the small-scale, non-linear redshift distortion, the Fingers-of-God (FoG) effect. The reconstruction can be done assuming that the density and velocity power spectra depend on the redshift-space power spectrum having different angular modulations of μ with μ2n (n= 0, 1, 2) and that the model FoG effect is given as a multiplicative function in the redshift-space spectrum. By using N-body simulations and the halo catalogues, we test our method by comparing the reconstructed power spectra with the spectra directly measured from the simulations. For the spectrum of μ0 or equivalently the density power spectrum Pδδ(k), our method recovers the amplitudes to an accuracy of a few per cent up to k≃ 0.3 h Mpc-1 for both dark matter and haloes. For the power spectrum of μ2, which is equivalent to the density-velocity power spectrum Pδθ(k) in the linear regime, our method can recover, within the statistical errors, the input power spectrum for dark matter up to k≃ 0.2 h Mpc-1 and at both redshifts z= 0 and 1, if the adequate FoG model being marginalized over is employed. However, for the halo spectrum that is least affected by the FoG effect, the reconstructed spectrum shows greater amplitudes than the spectrum Pδθ(k) inferred from the simulations over a range of wavenumbers 0.05 ≤k≤ 0.3 h Mpc-1. We argue that the disagreement may be ascribed to a non-linearity effect that arises from the cross-bispectra of density and velocity perturbations. Using the perturbation theory and assuming Einstein gravity as in simulations, we derive the non-linear correction term to the redshift-space spectrum, and find that the leading-order correction term is proportional to μ2 and increases the μ2-power spectrum amplitudes more significantly at larger k, at lower redshifts and for more massive haloes. We find that adding the non-linearity correction term to the simulation Pδθ(k) can fairly well reproduce the reconstructed Pδθ(k) for haloes up to k≃ 0.2 h Mpc-1.

Uncovering the nonadiabatic response of geosynchronous electrons to geomagnetic disturbance

USGS Publications Warehouse

Gannon, Jennifer; Elkington, Scot R.; Onsager, Terrance G.

2012-01-01

We describe an energy spectrum method for scaling electron integral flux, which is measured at a constant energy, to phase space density at a constant value of the first adiabatic invariant which removes much of the variation due to reversible adiabatic effects. Applying this method to nearly a solar cycle (1995 - 2006) of geosynchronous electron integral flux (E>2.0MeV) from the GOES satellites, we see that much of the diurnal variation in electron phase space density at constant energy can be removed by the transformation to phase space density at constant μ (4000 MeV/G). This allows us a clearer picture of underlying non-adiabatic electron population changes due to geomagnetic activity. Using scaled phase space density, we calculate the percentage of geomagnetic storms resulting in an increase, decrease or no change in geosynchronous electrons as 38%, 7%, and 55%, respectively. We also show examples of changes in the electron population that may be different than the unscaled fluxes alone suggest. These examples include sudden electron enhancements during storms which appear during the peak of negative Dst for μ-scaled phase space density, contrary to the slow increase seen during the recovery phase for unscaled phase space density for the same event.

Temperature as a third dimension in column-density mapping of dusty astrophysical structures associated with star formation

NASA Astrophysics Data System (ADS)

Marsh, K. A.; Whitworth, A. P.; Lomax, O.

2015-12-01

We present point process mapping (PPMAP), a Bayesian procedure that uses images of dust continuum emission at multiple wavelengths to produce resolution-enhanced image cubes of differential column density as a function of dust temperature and position. PPMAP is based on the generic `point process formalism, whereby the system of interest (in this case, a dusty astrophysical structure such as a filament or pre-stellar core) is represented by a collection of points in a suitably defined state space. It can be applied to a variety of observational data, such as Herschel images, provided only that the image intensity is delivered by optically thin dust in thermal equilibrium. PPMAP takes full account of the instrumental point-spread functions and does not require all images to be degraded to the same resolution. We present the results of testing using simulated data for a pre-stellar core and a fractal turbulent cloud, and demonstrate its performance with real data from the Herschel infrared Galactic Plane Survey (Hi-GAL). Specifically, we analyse observations of a large filamentary structure in the CMa OB1 giant molecular cloud. Histograms of differential column density indicate that the warm material (T ≳ 13 K) is distributed lognormally, consistent with turbulence, but the column densities of the cooler material are distributed as a high-density tail, consistent with the effects of self-gravity. The results illustrate the potential of PPMAP to aid in distinguishing between different physical components along the line of sight in star-forming clouds, and aid the interpretation of the associated Probability distribution functions (PDFs) of column density.

Holographic non-Fermi-liquid fixed points.

PubMed

Faulkner, Tom; Iqbal, Nabil; Liu, Hong; McGreevy, John; Vegh, David

2011-04-28

Techniques arising from string theory can be used to study assemblies of strongly interacting fermions. Via this 'holographic duality', various strongly coupled many-body systems are solved using an auxiliary theory of gravity. Simple holographic realizations of finite density exhibit single-particle spectral functions with sharp Fermi surfaces, of a form distinct from those of the Landau theory. The self-energy is given by a correlation function in an infrared (IR) fixed-point theory that is represented by a two-dimensional anti de Sitter space (AdS(2)) region in the dual gravitational description. Here, we describe in detail the gravity calculation of this IR correlation function.

Combining density functional theory (DFT) and pair distribution function (PDF) analysis to solve the structure of metastable materials: the case of metakaolin.

PubMed

White, Claire E; Provis, John L; Proffen, Thomas; Riley, Daniel P; van Deventer, Jannie S J

2010-04-07

Understanding the atomic structure of complex metastable (including glassy) materials is of great importance in research and industry, however, such materials resist solution by most standard techniques. Here, a novel technique combining thermodynamics and local structure is presented to solve the structure of the metastable aluminosilicate material metakaolin (calcined kaolinite) without the use of chemical constraints. The structure is elucidated by iterating between least-squares real-space refinement using neutron pair distribution function data, and geometry optimisation using density functional modelling. The resulting structural representation is both energetically feasible and in excellent agreement with experimental data. This accurate structural representation of metakaolin provides new insight into the local environment of the aluminium atoms, with evidence of the existence of tri-coordinated aluminium. By the availability of this detailed chemically feasible atomic description, without the need to artificially impose constraints during the refinement process, there exists the opportunity to tailor chemical and mechanical processes involving metakaolin and other complex metastable materials at the atomic level to obtain optimal performance at the macro-scale.

Multipolar Ewald methods, 1: theory, accuracy, and performance.

PubMed

Giese, Timothy J; Panteva, Maria T; Chen, Haoyuan; York, Darrin M

2015-02-10

The Ewald, Particle Mesh Ewald (PME), and Fast Fourier–Poisson (FFP) methods are developed for systems composed of spherical multipole moment expansions. A unified set of equations is derived that takes advantage of a spherical tensor gradient operator formalism in both real space and reciprocal space to allow extension to arbitrary multipole order. The implementation of these methods into a novel linear-scaling modified “divide-and-conquer” (mDC) quantum mechanical force field is discussed. The evaluation times and relative force errors are compared between the three methods, as a function of multipole expansion order. Timings and errors are also compared within the context of the quantum mechanical force field, which encounters primary errors related to the quality of reproducing electrostatic forces for a given density matrix and secondary errors resulting from the propagation of the approximate electrostatics into the self-consistent field procedure, which yields a converged, variational, but nonetheless approximate density matrix. Condensed-phase simulations of an mDC water model are performed with the multipolar PME method and compared to an electrostatic cutoff method, which is shown to artificially increase the density of water and heat of vaporization relative to full electrostatic treatment.

Comparison of Integrated Radiation Transport Models with TEPC Measurements for the Average Quality Factors in Spaceflights

NASA Technical Reports Server (NTRS)

Kim, Myung-Hee Y.; Nikjoo, Hooshang; Dicello, John F.; Pisacane, Vincent; Cucinotta, Francis A.

2007-01-01

The purpose of this work is to test our theoretical model for the interpretation of radiation data measured in space. During the space missions astronauts are exposed to the complex field of radiation type and kinetic energies from galactic cosmic rays (GCR), trapped protons, and sometimes solar particle events (SPEs). The tissue equivalent proportional counter (TEPC) is a simple time-dependent approach for radiation monitoring for astronauts on board the International Space Station. Another and a newer approach to Microdosimetry is the use of silicon-on-insulator (SOI) technology launched on the MidSTAR-1 mission in low Earth orbit (LEO). In the radiation protection practice, the average quality factor of a radiation field is defined as a function of linear energy transfer (LET), Q(sub ave)(LET). However, TEPC measures the average quality factor as a function of the lineal energy y, Q(sub ave)(y), defined as the average energy deposition in a volume divided by the average chord length of the volume. Lineal energy, y, deviates from LET due to energy straggling, delta-ray escape or entry, and nuclear fragments produced in the detector volume. Monte Carlo track structure simulation was employed to obtain the response of a TEPC irradiated with charged particle for an equivalent site diameter of 1 micron of wall-less counter. The calculated data of the energy absorption in the wall-less counter were compiled for various y values for several ion types at various discrete projectile energy levels. For the simulation of TEPC response from the mixed radiation environments inside a spacecraft, such as, Space Shuttle and International Space Station, the complete microdosimetric TEPC response, f( y, E, Z), were calculated with the Monte Carlo theoretical results by using the first order Lagrangian interpolation for a monovariate function at a given y value (y = 0.1 keV/micron 5000 keV/micron) at any projectile energy level (E = 0.01 MeV/u to 50,000 MeV/u) of each specific radiation type (Z = 1 to 28). Because the anomalous response has been observed at large event sizes in the experiment due to the escape of energy out of sensitive volume by delta-rays and the entry of delta-rays from the high-density wall into the low-density gas-volume cavity, Monte Carlo simulation was also made for the response of a walled-TEPC with wall thickness 2 mm and density 1 g/cm(exp 3). The radius of cavity was set to 6.35 mm and a gas density 7.874 x 10(exp -5) g/cm(exp 3). The response of the walled- and the wall-less counters were compared. The average quality factor Q(sub ave)(y) for trapped protons on STS-89 demonstrated the good agreement between the model calculations and flight TEPC data as shown. Using an integrated space radiation model (this includes the transport codes HZETRN and BRYNTRN, the quantum nuclear interaction model QMSFRG) and the resultant response distribution functions of walled-TEPC from Monte-Carlo track simulations, we compared model calculations with walled-TEPC measurements from NASA missions in LEO and made predictions for the lunar and the Mars missions. The Q(sub ave)(y) values for the trapped or the solar protons ranged from 1.9-2.5. This over-estimates the Qave(LET) values which ranged from 1.4-1.6. Both quantities increase with shield thickness due to nuclear fragmentation. The Q(sub ave)(LET) for the complete GCR spectra was found to be 3.5-4.5, while flight TEPCs measured 2.9-3.4 for Q(sub ave)(y). The GCR values are decreasing with the shield thickness. Our analysis for a proper interpretation of data supports the use of TEPCs for monitoring space radiation environment.

Comprehensive phase diagram of two-dimensional space charge doped Bi2Sr2CaCu2O8+x.

PubMed

Sterpetti, Edoardo; Biscaras, Johan; Erb, Andreas; Shukla, Abhay

2017-12-12

The phase diagram of hole-doped high critical temperature superconductors as a function of doping and temperature has been intensively studied with chemical variation of doping. Chemical doping can provoke structural changes and disorder, masking intrinsic effects. Alternatively, a field-effect transistor geometry with an electrostatically doped, ultra-thin sample can be used. However, to probe the phase diagram, carrier density modulation beyond 10 14  cm -2 and transport measurements performed over a large temperature range are needed. Here we use the space charge doping method to measure transport characteristics from 330 K to low temperature. We extract parameters and characteristic temperatures over a large doping range and establish a comprehensive phase diagram for one-unit-cell-thick BSCCO-2212 as a function of doping, temperature and disorder.

Effect of high density on the short term Calomys musculinus spacing behaviour: A fencing experiment

NASA Astrophysics Data System (ADS)

Sommaro, Lucía V.; Steinmann, Andrea R.; Chiappero, Marina B.; Priotto, José W.

2010-05-01

We studied the short term spacing behavioural responses of corn mice ( Calomys musculinus) with regard to population density in four 0.25 ha enclosures (two control and two experimental) in the 2007 breeding season. The goal of this research was to test the hypothesis that spacing behaviour only operates among C. musculinus adult females. We estimated 207 home ranges to study: 1) the home range size and the overlap degree of adult males and females in relation to population density; 2) the settlement distances of juveniles to the centre of activity of their mothers and the home range overlap proportion between them and their mothers in relation to population density. We found that home range size and overlap degree in C. musculinus adults were determined by sex and density. At high population density males had significant smaller and more exclusive home ranges, and this might reflect induced territoriality derived from social restrictions. Female home range sizes remained similar irrespective of population density, and they kept exclusive home ranges in both control and experimental enclosures. Thus, females maintained their territories independent of the population density values. The settlement distances of juveniles from their mothers and the overlap proportion between them and their mothers were independent of population density. We conclude that spacing behaviour only operates among C. musculinus adult females and it could have a role in regulating population abundances limiting the number of females that acquire breeding spaces.

Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus).

PubMed

Vas, Judit; Andersen, Inger Lise

2015-01-01

Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus) in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e., distance travelled, nearest and furthest neighbour distance) and activity budgets (e.g., resting, feeding, social activities) were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period). The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation.

Density-Dependent Spacing Behaviour and Activity Budget in Pregnant, Domestic Goats (Capra hircus)

PubMed Central

Vas, Judit; Andersen, Inger Lise

2015-01-01

Very little is known about the spacing behaviour in social groups of domestic goats (Capra hircus) in the farm environment. In this experiment, we studied interindividual distances, movement patterns and activity budgets in pregnant goats housed at three different densities. Norwegian dairy goats were kept in stable social groups of six animals throughout pregnancy at 1, 2 or 3 m2 per individual and their spacing behaviours (i.e. distance travelled, nearest and furthest neighbour distance) and activity budgets (e.g. resting, feeding, social activities) were monitored. Observations were made in the first, second and last thirds of pregnancy in the mornings, at noon and in the afternoons of each of these phases (4.5 hours per observation period). The findings show that goats held at animal densities of 2 and 3 m2 moved longer distances when they had more space per animal and kept larger nearest and furthest neighbour distances when compared to the 1 m2 per animal density. Less feeding activity was observed at the high animal density compared to the medium and low density treatments. The phase of gestation also had an impact on almost all behavioural variables. Closer to parturition, animals moved further distances and the increase in nearest and furthest neighbour distance was more pronounced at the lower animal densities. During the last period of gestation, goats spent less time feeding and more on resting, social behaviours and engaging in other various activities. Our data suggest that more space per goat is needed for goats closer to parturition than in the early gestation phase. We concluded that in goats spacing behaviour is density-dependent and changes with stages of pregnancy and activities. Finally, the lower density allowed animals to express individual preferences regarding spacing behaviour which is important in ensuring good welfare in a farming situation. PMID:26657240

Density of Electronic States in Impurity-Doped Quantum Well Wires

NASA Astrophysics Data System (ADS)

Sierra-Ortega, J.; Mikhailov, I. D.

2003-03-01

We analyze the electronic states in a cylindrical quantum well-wire (QWW) with randomly distributed neutral, D^0 and negatively charged D^- donors. In order to calculate the ground state energies of the off-center donors D^0 and D^- as a function of the distance from the axis of the QWW, we use the recently developed fractal dimension method [1]. There the problems are reduced to those similar for a hydrogen-like atom and a negative-hydrogen-like ion respectively, in an isotropic effective space with variable fractional dimension. The numerical trigonometric sweep method [2] and the three-parameter Hylleraas-type trial function are used to solve these problems. Novel curves for the density of impurity states in cylindrical QWWs with square-well, parabolic and soft-edge barrier potentials are present. Additionally we analyze the effect of the repulsive core on the density of the impurity states. [1] I.D. Mikhailov, F. J. Betancur, R. Escorcia and J. Sierra-Ortega, Phys. Stat. Sol., 234(b), 590 (2002) [2] F. J. Betancur, I. D. Mikhailov and L. E. Oliveira, J. Appl. Phys. D, 31, 3391(1998)

Electromagnetic Scattering From a Polygonal Thin Metallic Plate Using Quadrilateral Meshing

NASA Technical Reports Server (NTRS)

Deshpande, Manohar D.

2003-01-01

The problem of electromagnetic (EM) scattering from irregularly shaped, thin, metallic flat plates in free space is solved using the electric field integral equation (EFIE) approach in conjunction with the method of moments (MoM) with quadrilateral meshing. An irregularly shaped thin plate is discretized into quadrilateral patches and the unknown electric surface current over the plate is expressed in terms of proper basis functions over these patches. The basis functions for the electric surface current density that satisfy the proper boundary conditions on these quadrilateral patches are derived. The unknown surface current density on these quadrilateral patches is determined by setting up and solving the electric field integral equation by the application of the MoM. From the knowledge of the surface current density, the EM scattering from various irregularly shaped plates is determined and compared with the earlier published results. The novelty in the present approach is the use of quadrilateral patches instead of well known and often used triangular patches. The numerical results obtained using the quadrilateral patches compare favorably with measured results.

Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study.

PubMed

Theophilou, Iris; Lathiotakis, Nektarios N; Helbig, Nicole

2018-03-21

We investigate the structure of the one-body reduced density matrix of three electron systems, i.e., doublet and quadruplet spin configurations, corresponding to the smallest interacting system with an open-shell ground state. To this end, we use configuration interaction (CI) expansions of the exact wave function in Slater determinants built from natural orbitals in a finite dimensional Hilbert space. With the exception of maximally polarized systems, the natural orbitals of spin eigenstates are generally spin dependent, i.e., the spatial parts of the up and down natural orbitals form two different sets. A measure to quantify this spin dependence is introduced and it is shown that it varies by several orders of magnitude depending on the system. We also study the ordering issue of the spin-dependent occupation numbers which has practical implications in reduced density matrix functional theory minimization schemes, when generalized Pauli constraints (GPCs) are imposed and in the form of the CI expansion in terms of the natural orbitals. Finally, we discuss the aforementioned CI expansion when there are GPCs that are almost "pinned."

Synthesis and First Principles Investigation of HMX/NMP Cocrystal Explosive

NASA Astrophysics Data System (ADS)

Lin, He; Zhu, Shun-Guan; Zhang, Lin; Peng, Xin-Hua; LI, Hong-Zhen

2013-10-01

1,3,5,7-Tetranitro-l,3,5,7-tetrazocine (HMX)/N-methyl-2-pyrrolidone (NMP) cocrystal explosive was prepared by a solution evaporation method. This cocrystal explosive crystallized in the trigonal system (space group ? ), with cell parameters a = 16.605(8) Å and c = 31.496(4) Å. Theoretical investigations of the formation mechanism of HMX/NMP cocrystal were carried out in Cambridge serial total energy package (CASTEP) based on dispersion-corrected density functional theory (DFT-D) with a plane wave scheme. The exchange-correlation potential was treated with the Perdew-Burke-Ernzerhof function of generalized gradient approximation, and dispersion force was correlated using Grimme's method. The band structure, density of states, projected density of states, and Mulliken populations were calculated at the generalized gradient approximation level. The results showed that the main host-guest interactions in HMX/NMP cocrystal were hydrogen bonds and stacking interactions, which were the same as those analyzed using X-ray diffraction. Theoretical investigations of HMX/NMP cocrystal explosive may provide the basis for the preparation of cocrystal explosive composed of HMX and energetic materials.

Foveal cone spacing and cone photopigment density difference: objective measurements in the same subjects.

PubMed

Marcos, S; Tornow, R P; Elsner, A E; Navarro, R

1997-07-01

Foveal cone spacing was measured in vivo using an objective technique: ocular speckle interferometry. Cone packing density was computed from cone spacing data. Foveal cone photopigment density difference was measured in the same subjects using retinal densitometry with a scanning laser ophthalmoscope. Both the cone packing density and cone photopigment density difference decreased sharply with increasing retinal eccentricity. From the comparison of both sets of measurements, the computed amounts of photopigment per cone increased slightly with increasing retinal eccentricity. Consistent with previous results, decreases in cone outer segment length are over-compensated by an increase in the outer segment area, at least in retinal eccentricities up to 1 deg.

An Optimization Principle for Deriving Nonequilibrium Statistical Models of Hamiltonian Dynamics

NASA Astrophysics Data System (ADS)

Turkington, Bruce

2013-08-01

A general method for deriving closed reduced models of Hamiltonian dynamical systems is developed using techniques from optimization and statistical estimation. Given a vector of resolved variables, selected to describe the macroscopic state of the system, a family of quasi-equilibrium probability densities on phase space corresponding to the resolved variables is employed as a statistical model, and the evolution of the mean resolved vector is estimated by optimizing over paths of these densities. Specifically, a cost function is constructed to quantify the lack-of-fit to the microscopic dynamics of any feasible path of densities from the statistical model; it is an ensemble-averaged, weighted, squared-norm of the residual that results from submitting the path of densities to the Liouville equation. The path that minimizes the time integral of the cost function determines the best-fit evolution of the mean resolved vector. The closed reduced equations satisfied by the optimal path are derived by Hamilton-Jacobi theory. When expressed in terms of the macroscopic variables, these equations have the generic structure of governing equations for nonequilibrium thermodynamics. In particular, the value function for the optimization principle coincides with the dissipation potential that defines the relation between thermodynamic forces and fluxes. The adjustable closure parameters in the best-fit reduced equations depend explicitly on the arbitrary weights that enter into the lack-of-fit cost function. Two particular model reductions are outlined to illustrate the general method. In each example the set of weights in the optimization principle contracts into a single effective closure parameter.

Cosmic radiation exposure and persistent cognitive dysfunction

PubMed Central

Parihar, Vipan K.; Allen, Barrett D.; Caressi, Chongshan; Kwok, Stephanie; Chu, Esther; Tran, Katherine K.; Chmielewski, Nicole N.; Giedzinski, Erich; Acharya, Munjal M.; Britten, Richard A.; Baulch, Janet E.; Limoli, Charles L.

2016-01-01

The Mars mission will result in an inevitable exposure to cosmic radiation that has been shown to cause cognitive impairments in rodent models, and possibly in astronauts engaged in deep space travel. Of particular concern is the potential for cosmic radiation exposure to compromise critical decision making during normal operations or under emergency conditions in deep space. Rodents exposed to cosmic radiation exhibit persistent hippocampal and cortical based performance decrements using six independent behavioral tasks administered between separate cohorts 12 and 24 weeks after irradiation. Radiation-induced impairments in spatial, episodic and recognition memory were temporally coincident with deficits in executive function and reduced rates of fear extinction and elevated anxiety. Irradiation caused significant reductions in dendritic complexity, spine density and altered spine morphology along medial prefrontal cortical neurons known to mediate neurotransmission interrogated by our behavioral tasks. Cosmic radiation also disrupted synaptic integrity and increased neuroinflammation that persisted more than 6 months after exposure. Behavioral deficits for individual animals correlated significantly with reduced spine density and increased synaptic puncta, providing quantitative measures of risk for developing cognitive impairment. Our data provide additional evidence that deep space travel poses a real and unique threat to the integrity of neural circuits in the brain. PMID:27721383

Radiative Cooling of Warm Molecular Gas

NASA Technical Reports Server (NTRS)

Neufeld, David A.; Kaufman, Michael J.

1993-01-01

We consider the radiative cooling of warm (T >= 100 K), fully molecular astrophysical gas by rotational and vibrational transitions of the molecules H2O, CO, and H2. Using an escape probability method to solve for the molecular level populations, we have obtained the cooling rate for each molecule as a function of temperature, density, and an optical depth parameter. A four-parameter expression proves useful in fitting the run of cooling rate with density for any fixed values of the temperature and optical depth parameter. We identify the various cooling mechanisms which are dominant in different regions of the astrophysically relevant parameter space. Given the assumption that water is very abundant in warm regions of the interstellar medium, H2O rotational transitions are found to dominate the cooling of warm interstellar gas over a wide portion of the parameter space considered. While chemical models for the interstellar medium make the strong prediction that water will be produced copiously at temperatures above a few hundred degrees, our assumption of a high water abundance has yet to be tested observationally. The Infrared Space Observatory and the Submillimeter Wave Astronomy Satellite will prove ideal instruments for testing whether water is indeed an important coolant of interstellar and circumstellar gas.

Cosmic radiation exposure and persistent cognitive dysfunction.

PubMed

Parihar, Vipan K; Allen, Barrett D; Caressi, Chongshan; Kwok, Stephanie; Chu, Esther; Tran, Katherine K; Chmielewski, Nicole N; Giedzinski, Erich; Acharya, Munjal M; Britten, Richard A; Baulch, Janet E; Limoli, Charles L

2016-10-10

The Mars mission will result in an inevitable exposure to cosmic radiation that has been shown to cause cognitive impairments in rodent models, and possibly in astronauts engaged in deep space travel. Of particular concern is the potential for cosmic radiation exposure to compromise critical decision making during normal operations or under emergency conditions in deep space. Rodents exposed to cosmic radiation exhibit persistent hippocampal and cortical based performance decrements using six independent behavioral tasks administered between separate cohorts 12 and 24 weeks after irradiation. Radiation-induced impairments in spatial, episodic and recognition memory were temporally coincident with deficits in executive function and reduced rates of fear extinction and elevated anxiety. Irradiation caused significant reductions in dendritic complexity, spine density and altered spine morphology along medial prefrontal cortical neurons known to mediate neurotransmission interrogated by our behavioral tasks. Cosmic radiation also disrupted synaptic integrity and increased neuroinflammation that persisted more than 6 months after exposure. Behavioral deficits for individual animals correlated significantly with reduced spine density and increased synaptic puncta, providing quantitative measures of risk for developing cognitive impairment. Our data provide additional evidence that deep space travel poses a real and unique threat to the integrity of neural circuits in the brain.

Density- and luminosity-functions for UBV-photometric discand halo-stars in SA 54, compared with earlier RGU-results in this field

NASA Astrophysics Data System (ADS)

Fenkart, R.; Esin-Yilmaz, F.

1983-12-01

Space density- and luminosity-functions for the photometric halo- and disc-populations in the test-field SA 54 of the Basle Halo Program have been derived on the basis of UBV observations of the same 1377 stars used already for the corresponding RGU investigation by Fenkart (1968). The statistical method for separating the photometrically defined populations and for attributing absolute magnitudes to their members developed, described and first applied to SA 51 in RGU by Becker (1965) has been adapted for use in the UBV system. The (U-B, B- V) diagrams for consecutive intervals in apparent V-magnitude of figures 2a to f contain, contrary to what was first expected in this system, substantial numbers of stars in the < blanketing-region above and to the right of the late branch of the two-colour diagram main-sequence. The density-functions for different MVintervals within the overall interval < 3m, 7m> covered by this investigation for halo and disc are given in tables IIa and b, and plotted in figures 3 and 4, respectively. The corresponding luminosity-functions within the partial volume up to 1 kpc from the sun over the same overall MVinterval are given together with Glieses (1969) solar values for population I, in table III, and plotted in figure 5. The overall density-functions (3m ≦ MV ≦ 7m) for both populations can be and are compared with the corresponding ones (3m ≦ MG ≦ 8m) in RGU (last column in table II) in figures 6 and 7, for halo and disc, respectively. The coincidence of the density results between UBV and RGU is much better for both populations than the mean misidentification rate per system derived in section 5 would let us expect, suggesting a statistically fairly repartition of the misidentifications with respect to absolute magnitudes and distances.

Effects of high density on spacing behaviour and reproduction in Akodon azarae: A fencing experiment

NASA Astrophysics Data System (ADS)

Ávila, Belén; Bonatto, Florencia; Priotto, José; Steinmann, Andrea R.

2016-01-01

We studied the short term spacing behavioural responses of Pampean grassland mouse (Akodon azarae) with regard to population density in four 0.25 ha enclosures (two control and two experimental) in the 2011 breeding season. Based on the hypothesis that A. azarae breeding females exhibit spacing behaviour, and breeding males show a fusion spatial response, we tested the following predictions: (1) home range size and intrasexual overlap degree of females are independent of population density values; (2) at high population density, home range size of males decreases and the intrasexual home range overlap degree increases. To determine if female reproductive success decreases at high population density, we analyzed pregnancy rate, size and weight of litters, and period until fecundation in both low and high enclosure population density. We found that both males and females varied their home range size in relation to population density. Although male home ranges were always bigger than those of females in populations with high density, home range sizes of both sexes decreased. Females kept exclusive home ranges independent of density values meanwhile males decreased home range overlap in high breeding density populations. Although females produced litters of similar size in both treatments, weight of litter, pregnant rate and period until fecundation varied in relation to population density. Our results did not support the hypothesis that at high density females of A. azarae exhibit spacing behaviour neither that males exhibit a fusion spatial response.

Q-space truncation and sampling in diffusion spectrum imaging.

PubMed

Tian, Qiyuan; Rokem, Ariel; Folkerth, Rebecca D; Nummenmaa, Aapo; Fan, Qiuyun; Edlow, Brian L; McNab, Jennifer A

2016-12-01

To characterize the q-space truncation and sampling on the spin-displacement probability density function (PDF) in diffusion spectrum imaging (DSI). DSI data were acquired using the MGH-USC connectome scanner (G max  = 300 mT/m) with b max  = 30,000 s/mm 2 , 17 × 17 × 17, 15 × 15 × 15 and 11 × 11 × 11 grids in ex vivo human brains and b max  = 10,000 s/mm 2 , 11 × 11 × 11 grid in vivo. An additional in vivo scan using b max =7,000 s/mm 2 , 11 × 11 × 11 grid was performed with a derated gradient strength of 40 mT/m. PDFs and orientation distribution functions (ODFs) were reconstructed with different q-space filtering and PDF integration lengths, and from down-sampled data by factors of two and three. Both ex vivo and in vivo data showed Gibbs ringing in PDFs, which becomes the main source of artifact in the subsequently reconstructed ODFs. For down-sampled data, PDFs interfere with the first replicas or their ringing, leading to obscured orientations in ODFs. The minimum required q-space sampling density corresponds to a field-of-view approximately equal to twice the mean displacement distance (MDD) of the tissue. The 11 × 11 × 11 grid is suitable for both ex vivo and in vivo DSI experiments. To minimize the effects of Gibbs ringing, ODFs should be reconstructed from unfiltered q-space data with the integration length over the PDF constrained to around the MDD. Magn Reson Med 76:1750-1763, 2016. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

Fast, exact k-space sample density compensation for trajectories composed of rotationally symmetric segments, and the SNR-optimized image reconstruction from non-Cartesian samples.

PubMed

Mitsouras, Dimitris; Mulkern, Robert V; Rybicki, Frank J

2008-08-01

A recently developed method for exact density compensation of non uniformly arranged samples relies on the analytically known cross-correlations of Fourier basis functions corresponding to the traced k-space trajectory. This method produces a linear system whose solution represents compensated samples that normalize the contribution of each independent element of information that can be expressed by the underlying trajectory. Unfortunately, linear system-based density compensation approaches quickly become computationally demanding with increasing number of samples (i.e., image resolution). Here, it is shown that when a trajectory is composed of rotationally symmetric interleaves, such as spiral and PROPELLER trajectories, this cross-correlations method leads to a highly simplified system of equations. Specifically, it is shown that the system matrix is circulant block-Toeplitz so that the linear system is easily block-diagonalized. The method is described and demonstrated for 32-way interleaved spiral trajectories designed for 256 image matrices; samples are compensated non iteratively in a few seconds by solving the small independent block-diagonalized linear systems in parallel. Because the method is exact and considers all the interactions between all acquired samples, up to a 10% reduction in reconstruction error concurrently with an up to 30% increase in signal to noise ratio are achieved compared to standard density compensation methods. (c) 2008 Wiley-Liss, Inc.

Interpolation of scattered temperature data measurements onto a worldwide regular grid using radial basis functions with applications to global warming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kansa, E.J.; Axelrod, M.C.; Kercher, J.R.

1994-05-01

Our current research into the response of natural ecosystems to a hypothesized climatic change requires that we have estimates of various meteorological variables on a regularly spaced grid of points on the surface of the earth. Unfortunately, the bulk of the world`s meteorological measurement stations is located at airports that tend to be concentrated on the coastlines of the world or near populated areas. We can also see that the spatial density of the station locations is extremely non-uniform with the greatest density in the USA, followed by Western Europe. Furthermore, the density of airports is rather sparse in desertmore » regions such as the Sahara, the Arabian, Gobi, and Australian deserts; likewise the density is quite sparse in cold regions such as Antarctica Northern Canada, and interior northern Russia. The Amazon Basin in Brazil has few airports. The frequency of airports is obviously related to the population centers and the degree of industrial development of the country. We address the following problem here. Given values of meteorological variables, such as maximum monthly temperature, measured at the more than 5,500 airport stations, interpolate these values onto a regular grid of terrestrial points spaced by one degree in both latitude and longitude. This is known as the scattered data problem.« less

ON GALACTIC DENSITY MODELING IN THE PRESENCE OF DUST EXTINCTION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bovy, Jo; Rix, Hans-Walter; Schlafly, Edward F.

Inferences about the spatial density or phase-space structure of stellar populations in the Milky Way require a precise determination of the effective survey volume. The volume observed by surveys such as Gaia or near-infrared spectroscopic surveys, which have good coverage of the Galactic midplane region, is highly complex because of the abundant small-scale structure in the three-dimensional interstellar dust extinction. We introduce a novel framework for analyzing the importance of small-scale structure in the extinction. This formalism demonstrates that the spatially complex effect of extinction on the selection function of a pencil-beam or contiguous sky survey is equivalent to amore » low-pass filtering of the extinction-affected selection function with the smooth density field. We find that the angular resolution of current 3D extinction maps is sufficient for analyzing Gaia sub-samples of millions of stars. However, the current distance resolution is inadequate and needs to be improved by an order of magnitude, especially in the inner Galaxy. We also present a practical and efficient method for properly taking the effect of extinction into account in analyses of Galactic structure through an effective selection function. We illustrate its use with the selection function of red-clump stars in APOGEE using and comparing a variety of current 3D extinction maps.« less