A publicly available SSC+EC code.

NASA Astrophysics Data System (ADS)

Georganopoulos, M.; Perlman, E. S.; Kazanas, D.; Wingert, B.; Castro, R.

2004-08-01

We present a time-dependent one zone SSC+EC code that takes into account the KN-cross section, and calculates self-consistently all orders of Compton scattering. In particular, it produces separate results for the first order Compton component, and for the total Compton emission. The kinetic equation is solved using a stable implicit scheme, and the user can select from a range of physically motivated temporal electron injection profile. The code is written in C, is fully documented and will soon be publicly available through the Internet, along with a set of IDL visualization routines.

Tectonic predictions with mantle convection models

NASA Astrophysics Data System (ADS)

Coltice, Nicolas; Shephard, Grace E.

2018-04-01

Over the past 15 yr, numerical models of convection in Earth's mantle have made a leap forward: they can now produce self-consistent plate-like behaviour at the surface together with deep mantle circulation. These digital tools provide a new window into the intimate connections between plate tectonics and mantle dynamics, and can therefore be used for tectonic predictions, in principle. This contribution explores this assumption. First, initial conditions at 30, 20, 10 and 0 Ma are generated by driving a convective flow with imposed plate velocities at the surface. We then compute instantaneous mantle flows in response to the guessed temperature fields without imposing any boundary conditions. Plate boundaries self-consistently emerge at correct locations with respect to reconstructions, except for small plates close to subduction zones. As already observed for other types of instantaneous flow calculations, the structure of the top boundary layer and upper-mantle slab is the dominant character that leads to accurate predictions of surface velocities. Perturbations of the rheological parameters have little impact on the resulting surface velocities. We then compute fully dynamic model evolution from 30 and 10 to 0 Ma, without imposing plate boundaries or plate velocities. Contrary to instantaneous calculations, errors in kinematic predictions are substantial, although the plate layout and kinematics in several areas remain consistent with the expectations for the Earth. For these calculations, varying the rheological parameters makes a difference for plate boundary evolution. Also, identified errors in initial conditions contribute to first-order kinematic errors. This experiment shows that the tectonic predictions of dynamic models over 10 My are highly sensitive to uncertainties of rheological parameters and initial temperature field in comparison to instantaneous flow calculations. Indeed, the initial conditions and the rheological parameters can be good enough for an accurate prediction of instantaneous flow, but not for a prediction after 10 My of evolution. Therefore, inverse methods (sequential or data assimilation methods) using short-term fully dynamic evolution that predict surface kinematics are promising tools for a better understanding of the state of the Earth's mantle.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

NASA Astrophysics Data System (ADS)

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian; Rauhut, Guntram

2015-12-01

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

Towards an automated and efficient calculation of resonating vibrational states based on state-averaged multiconfigurational approaches

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

Meier, Patrick; Oschetzki, Dominik; Pfeiffer, Florian

Resonating vibrational states cannot consistently be described by single-reference vibrational self-consistent field methods but request the use of multiconfigurational approaches. Strategies are presented to accelerate vibrational multiconfiguration self-consistent field theory and subsequent multireference configuration interaction calculations in order to allow for routine calculations at this enhanced level of theory. State-averaged vibrational complete active space self-consistent field calculations using mode-specific and state-tailored active spaces were found to be very fast and superior to state-specific calculations or calculations with a uniform active space. Benchmark calculations are presented for trans-diazene and bromoform, which show strong resonances in their vibrational spectra.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

PubMed

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors

NASA Astrophysics Data System (ADS)

He, Jiangang; Franchini, Cesare

2017-11-01

In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization method and making use of the relation \

Force balance on two-dimensional superconductors with a single moving vortex

NASA Astrophysics Data System (ADS)

Chung, Chun Kit; Arahata, Emiko; Kato, Yusuke

2014-03-01

We study forces on two-dimensional superconductors with a single moving vortex based on a recent fully self-consistent calculation of DC conductivity in an s-wave superconductor (E. Arahata and Y. Kato, arXiv:1310.0566). By considering momentum balance of the whole liquid, we attempt to identify various contributions to the total transverse force on the vortex. This provides an estimation of the effective Magnus force based on the quasiclassical theory generalized by Kita [T. Kita, Phys. Rev. B, 64, 054503 (2001)], which allows for the Hall effect in vortex states.

Self-regulation of turbulence in low rotation DIII-D QH-mode with an oscillating transport barrier

NASA Astrophysics Data System (ADS)

Barada, Kshitish; Rhodes, T. L.; Burrell, K. H.; Zeng, L.; Chen, Xi

2016-10-01

We present observations of turbulence and flow shear limit cycle oscillations (LCOs) in wide pedestal QH-mode DIII-D tokamak plasmas that are consistent with turbulence self-regulation. In this low input torque regime, both edge harmonic oscillations (EHOs) and ELMs are absent. LCOs of ExB velocity shear and ñ present predator-prey like behavior in these fully developed QH-mode plasmas. During these limit cycle oscillations, the ExB poloidal flows possess a long-range toroidal correlation consistent with turbulence generated zonal flow activity. Further, these limit cycle oscillations are observed in a broad range of edge parameters including ne, Te, floor Langmuir probe ion saturation current, and radial electric field Er. TRANSP calculations of transport indicate little change between the EHO and LCO wide pedestal phases. These observations are consistent with LCO driven transport that may play a role in maintaining the profiles below ELM threshold in the EHO-free steady state wide pedestal QH-mode regime. Work supported by the US DOE under DE-FG02-08ER54984 and DE-FC02-04ER54698.

Reexamination of Induction Heating of Primitive Bodies in Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Menzel, Raymond L.; Roberge, Wayne G.

2013-10-01

We reexamine the unipolar induction mechanism for heating asteroids originally proposed in a classic series of papers by Sonett and collaborators. As originally conceived, induction heating is caused by the "motional electric field" that appears in the frame of an asteroid immersed in a fully ionized, magnetized solar wind and drives currents through its interior. However, we point out that classical induction heating contains a subtle conceptual error, in consequence of which the electric field inside the asteroid was calculated incorrectly. The problem is that the motional electric field used by Sonett et al. is the electric field in the freely streaming plasma far from the asteroid; in fact, the motional field vanishes at the asteroid surface for realistic assumptions about the plasma density. In this paper we revisit and improve the induction heating scenario by (1) correcting the conceptual error by self-consistently calculating the electric field in and around the boundary layer at the asteroid-plasma interface; (2) considering weakly ionized plasmas consistent with current ideas about protoplanetary disks; and (3) considering more realistic scenarios that do not require a fully ionized, powerful T Tauri wind in the disk midplane. We present exemplary solutions for two highly idealized flows that show that the interior electric field can either vanish or be comparable to the fields predicted by classical induction depending on the flow geometry. We term the heating driven by these flows "electrodynamic heating," calculate its upper limits, and compare them to heating produced by short-lived radionuclides.

Towards a fully self-consistent inversion combining historical and paleomagnetic data for geomagnetic field reconstructions

NASA Astrophysics Data System (ADS)

Arneitz, P.; Leonhardt, R.; Fabian, K.; Egli, R.

2017-12-01

Historical and paleomagnetic data are the two main sources of information about the long-term geomagnetic field evolution. Historical observations extend to the late Middle Ages, and prior to the 19th century, they consisted mainly of pure declination measurements from navigation and orientation logs. Field reconstructions going back further in time rely solely on magnetization acquired by rocks, sediments, and archaeological artefacts. The combined dataset is characterized by a strongly inhomogeneous spatio-temporal distribution and highly variable data reliability and quality. Therefore, an adequate weighting of the data that correctly accounts for data density, type, and realistic error estimates represents the major challenge for an inversion approach. Until now, there has not been a fully self-consistent geomagnetic model that correctly recovers the variation of the geomagnetic dipole together with the higher-order spherical harmonics. Here we present a new geomagnetic field model for the last 4 kyrs based on historical, archeomagnetic and volcanic records. The iterative Bayesian inversion approach targets the implementation of reliable error treatment, which allows different record types to be combined in a fully self-consistent way. Modelling results will be presented along with a thorough analysis of model limitations, validity and sensitivity.

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

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

Säkkinen, Niko; Leeuwen, Robert van; Peng, Yang

2015-12-21

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is stronglymore » correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.« less

Numerical Simulations of Dynamical Mass Transfer in Binaries

NASA Astrophysics Data System (ADS)

Motl, P. M.; Frank, J.; Tohline, J. E.

1999-05-01

We will present results from our ongoing research project to simulate dynamically unstable mass transfer in near contact binaries with mass ratios different from one. We employ a fully three-dimensional self-consistent field technique to generate synchronously rotating polytropic binaries. With our self-consistent field code we can create equilibrium binaries where one component is, by radius, within about 99 of filling its Roche lobe for example. These initial configurations are evolved using a three-dimensional, Eulerian hydrodynamics code. We make no assumptions about the symmetry of the subsequent flow and the entire binary system is evolved self-consistently under the influence of its own gravitational potential. For a given mass ratio and polytropic index for the binary components, mass transfer via Roche lobe overflow can be predicted to be stable or unstable through simple theoretical arguments. The validity of the approximations made in the stability calculations are tested against our numerical simulations. We acknowledge support from the U.S. National Science Foundation through grants AST-9720771, AST-9528424, and DGE-9355007. This research has been supported, in part, by grants of high-performance computing time on NPACI facilities at the San Diego Supercomputer Center, the Texas Advanced Computing Center and through the PET program of the NAVOCEANO DoD Major Shared Resource Center in Stennis, MS.

TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field

NASA Astrophysics Data System (ADS)

Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-09-01

We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.

LIDT-DD: A New Self-Consistent Debris Disc Model Including Radiation Pressure and Coupling Dynamical and Collisional Evolution

NASA Astrophysics Data System (ADS)

Kral, Q.; Thebault, P.; Charnoz, S.

2014-01-01

The first attempt at developing a fully self-consistent code coupling dynamics and collisions to study debris discs (Kral et al. 2013) is presented. So far, these two crucial mechanisms were studied separately, with N-body and statistical collisional codes respectively, because of stringent computational constraints. We present a new model named LIDT-DD which is able to follow over long timescales the coupled evolution of dynamics (including radiation forces) and collisions in a self-consistent way.

Band-edge positions in G W : Effects of starting point and self-consistency

NASA Astrophysics Data System (ADS)

Chen, Wei; Pasquarello, Alfredo

2014-10-01

We study the effect of starting point and self-consistency within G W on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger quasiparticle correction for both band-edge states. When the self-consistent treatment is employed, the band-gap opening is found to result mostly from a shift of the valence-band edge. Within the non-self-consistent methods, we analyse the performance of empirical and nonempirical schemes in which the starting point is optimally tuned. We further assess the accuracy of the band-edge positions through the calculation of ionization potentials of surfaces. The ionization potentials for most systems are reasonably well described by one-shot calculations. However, in the case of TiO2, we find that the use of self-consistency is critical to obtain a good agreement with experiment.

Optimization of binary thermodynamic and phase diagram data

NASA Astrophysics Data System (ADS)

Bale, Christopher W.; Pelton, A. D.

1983-03-01

An optimization technique based upon least squares regression is presented to permit the simultaneous analysis of diverse experimental binary thermodynamic and phase diagram data. Coefficients of polynomial expansions for the enthalpy and excess entropy of binary solutions are obtained which can subsequently be used to calculate the thermodynamic properties or the phase diagram. In an interactive computer-assisted analysis employing this technique, one can critically analyze a large number of diverse data in a binary system rapidly, in a manner which is fully self-consistent thermodynamically. Examples of applications to the Bi-Zn, Cd-Pb, PbCl2-KCl, LiCl-FeCl2, and Au-Ni binary systems are given.

Photons in dense nuclear matter: Random-phase approximation

NASA Astrophysics Data System (ADS)

Stetina, Stephan; Rrapaj, Ermal; Reddy, Sanjay

2018-04-01

We present a comprehensive and pedagogic discussion of the properties of photons in cold and dense nuclear matter based on the resummed one-loop photon self-energy. Correlations among electrons, muons, protons, and neutrons in β equilibrium that arise as a result of electromagnetic and strong interactions are consistently taken into account within the random phase approximation. Screening effects, damping, and collective excitations are systematically studied in a fully relativistic setup. Our study is relevant to the linear response theory of dense nuclear matter, calculations of transport properties of cold dense matter, and investigations of the production and propagation of hypothetical vector bosons such as the dark photons.

Self-Consistent-Field Calculation on Lithium Hydride for Undergraduates.

ERIC Educational Resources Information Center

Rioux, Frank; Harriss, Donald K.

1980-01-01

Describes a self-consistent-field-linear combination of atomic orbitals-molecular orbital calculation on the valence electrons of lithium hydride using the method of Roothaan. This description is intended for undergraduate physics students.

REEXAMINATION OF INDUCTION HEATING OF PRIMITIVE BODIES IN PROTOPLANETARY DISKS

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

Menzel, Raymond L.; Roberge, Wayne G., E-mail: menzer@rpi.edu, E-mail: roberw@rpi.edu

2013-10-20

We reexamine the unipolar induction mechanism for heating asteroids originally proposed in a classic series of papers by Sonett and collaborators. As originally conceived, induction heating is caused by the 'motional electric field' that appears in the frame of an asteroid immersed in a fully ionized, magnetized solar wind and drives currents through its interior. However, we point out that classical induction heating contains a subtle conceptual error, in consequence of which the electric field inside the asteroid was calculated incorrectly. The problem is that the motional electric field used by Sonett et al. is the electric field in themore » freely streaming plasma far from the asteroid; in fact, the motional field vanishes at the asteroid surface for realistic assumptions about the plasma density. In this paper we revisit and improve the induction heating scenario by (1) correcting the conceptual error by self-consistently calculating the electric field in and around the boundary layer at the asteroid-plasma interface; (2) considering weakly ionized plasmas consistent with current ideas about protoplanetary disks; and (3) considering more realistic scenarios that do not require a fully ionized, powerful T Tauri wind in the disk midplane. We present exemplary solutions for two highly idealized flows that show that the interior electric field can either vanish or be comparable to the fields predicted by classical induction depending on the flow geometry. We term the heating driven by these flows 'electrodynamic heating', calculate its upper limits, and compare them to heating produced by short-lived radionuclides.« less

Finite-element 3D simulation tools for high-current relativistic electron beams

NASA Astrophysics Data System (ADS)

Humphries, Stanley; Ekdahl, Carl

2002-08-01

The DARHT second-axis injector is a challenge for computer simulations. Electrons are subject to strong beam-generated forces. The fields are fully three-dimensional and accurate calculations at surfaces are critical. We describe methods applied in OmniTrak, a 3D finite-element code suite that can address DARHT and the full range of charged-particle devices. The system handles mesh generation, electrostatics, magnetostatics and self-consistent particle orbits. The MetaMesh program generates meshes of conformal hexahedrons to fit any user geometry. The code has the unique ability to create structured conformal meshes with cubic logic. Organized meshes offer advantages in speed and memory utilization in the orbit and field solutions. OmniTrak is a versatile charged-particle code that handles 3D electric and magnetic field solutions on independent meshes. The program can update both 3D field solutions from the calculated beam space-charge and current-density. We shall describe numerical methods for orbit tracking on a hexahedron mesh. Topics include: 1) identification of elements along the particle trajectory, 2) fast searches and adaptive field calculations, 3) interpolation methods to terminate orbits on material surfaces, 4) automatic particle generation on multiple emission surfaces to model space-charge-limited emission and field emission, 5) flexible Child law algorithms, 6) implementation of the dual potential model for 3D magnetostatics, and 7) assignment of charge and current from model particle orbits for self-consistent fields.

Microscopic calculations of the characteristics of radiative nuclear reactions for double-magic nuclei

NASA Astrophysics Data System (ADS)

Achakovskiy, Oleg; Kamerdzhiev, Sergei; Tselyaev, Victor; Shitov, Mikhail

2016-01-01

The neutron capture cross sections and average radiative widths Γγ of neutron resonances for two double-magic nuclei 132Sn and 208Pb have been calculated using the microscopic photon strength functions (PSF), which were obtained within the microscopic self-consistent version of the extended theory of finite Fermi systems in the time blocking approximation. For the first time, the microscopic PSFs have been obtained within the fully self-consistent approach with exact accounting for the single particle continuum (for 208Pb). The approach includes phonon coupling effects in addition to the standard RPA approach. The known Skyrme force has been used. The calculations of nuclear reaction characteristics have been performed with the EMPIRE 3.1 nuclear reaction code. Here, three nuclear level density (NLD) models have been used: the so-called phenomenological GSM, the EMPIRE specific (or Enhanced GSM) and the microscopical combinatorial HFB NLD models. For both considered characteristics we found a significant disagreement between the results obtained with the GSM and HFB NLD models. For 208Pb, a reasonable agreement has been found with systematic for the Γγ values with HFB NLD and with the experimental data for the HFB NLD average resonance spacing D0, while for these two quantities the differences between the values obtained with GSM and HFB NLD are of several orders of magnitude. The discrepancies between the results with the phenomenological EGLO PSF and microscopic RPA or TBA are much less for the same NLD model.

Conduction in fully ionized liquid metals

NASA Technical Reports Server (NTRS)

Stevenson, D. J.; Ashcroft, N. W.

1973-01-01

Electron transport is considered in high density fully ionized liquid metals. Ionic structure is described in terms of hard-sphere correlation functions and the scattering is determined from self-consistently screened point ions. Applications to the physical properties of the deep interior of Jupiter are briefly considered.

A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states.

PubMed

Liu, Zhi-Pan; Hu, P

2002-05-08

We have carried out extensive density functional theory (DFT) calculations for possible redox states of the active center in Fe-only hydrogenases. The active center is modeled by [(H(CH(3))S)(CO)(CN(-))Fe(p)(mu-DTN)(mu-CO)Fe(d)(CO)(CN(-))(L)](z)() (z is the net charge in the complex; Fe(p)= the proximal Fe, Fe(d) = the distal Fe, DTN = (-SCH(2)NHCH(2)S-), L is the ligand that bonds with the Fe(d) at the trans position to the bridging CO). Structures of possible redox states are optimized, and CO stretching frequencies are calculated. By a detailed comparison of all the calculated structures and the vibrational frequencies with the available experimental data, we find that (i) the fully oxidized, inactive state is an Fe(II)-Fe(II) state with a hydroxyl (OH(-)) group bonded at the Fe(d), (ii) the oxidized, active state is an Fe(II)-Fe(I) complex which is consistent with the assignment of Cao and Hall (J. Am. Chem. Soc. 2001, 123, 3734), and (iii) the fully reduced state is a mixture with the major component being a protonated Fe(I)-Fe(I) complex and the other component being its self-arranged form, Fe(II)-Fe(II) hydride. Our calculations also show that the exogenous CO can strongly bond with the Fe(II)-Fe(I) species, but cannot bond with the Fe(I)-Fe(I) complex. This result is consistent with experiments that CO tends to inhibit the oxidized, active state, but not the fully reduced state. The electronic structures of all the redox states have been analyzed. It is found that a frontier orbital which is a mixing state between the e(g) of Fe and the 2 pi of the bridging CO plays a key role concerning the reactivity of Fe-only hydrogenases: (i) it is unoccupied in the fully oxidized, inactive state, half-occupied in the oxidized, active state, and fully occupied in the fully reduced state; (ii) the e(g)-2 pi orbital is a bonding state, and this is the key reason for stability of the low oxidation states, such as Fe(I)-Fe(I) complexes; and (iii) in the e(g)-2 pi orbital more charge accumulates between the bridging CO and the Fe(d) than between the bridging CO and the Fe(p), and the occupation increase in this orbital will enhance the bonding between the bridging CO and the Fe(d), leading to the bridging-CO shift toward the Fe(d).

Self-consistent phonon theory of the crystallization and elasticity of attractive hard spheres.

PubMed

Shin, Homin; Schweizer, Kenneth S

2013-02-28

We propose an Einstein-solid, self-consistent phonon theory for the crystal phase of hard spheres that interact via short-range attractions. The approach is first tested against the known behavior of hard spheres, and then applied to homogeneous particles that interact via short-range square well attractions and the Baxter adhesive hard sphere model. Given the crystal symmetry, packing fraction, and strength and range of attractive interactions, an effective harmonic potential experienced by a particle confined to its Wigner-Seitz cell and corresponding mean square vibrational amplitude are self-consistently calculated. The crystal free energy is then computed and, using separate information about the fluid phase free energy, phase diagrams constructed, including a first-order solid-solid phase transition and its associated critical point. The simple theory qualitatively captures all the many distinctive features of the phase diagram (critical and triple point, crystal-fluid re-entrancy, low-density coexistence curve) as a function of attraction range, and overall is in good semi-quantitative agreement with simulation. Knowledge of the particle localization length allows the crystal shear modulus to be estimated based on elementary ideas. Excellent predictions are obtained for the hard sphere crystal. Expanded and condensed face-centered cubic crystals are found to have qualitatively different elastic responses to varying attraction strength or temperature. As temperature increases, the expanded entropic solid stiffens, while the energy-controlled, fully-bonded dense solid softens.

Experimental and theoretical NMR and IR studies of the side-chain orientation effects on the backbone conformation of dehydrophenylalanine residue.

PubMed

Buczek, Aneta M; Ptak, Tomasz; Kupka, Teobald; Broda, Małgorzata A

2011-06-01

Conformation of N-acetyl-(E)-dehydrophenylalanine N', N'-dimethylamide (Ac-(E)-ΔPhe-NMe(2)) in solution, a member of (E)-α, β-dehydroamino acids, was studied by NMR and infrared spectroscopy and the results were compared with those obtained for (Z) isomer. To support the spectroscopic interpretation, the Φ, Ψ potential energy surfaces were calculated at the MP2/6-31 + G(d,p) level of theory in chloroform solution modeled by the self-consistent reaction field-polarizable continuum model method. All minima were fully optimized by the MP2 method and their relative stabilities were analyzed in terms of π-conjugation, internal H-bonds and dipole interactions between carbonyl groups. The obtained NMR spectral features were compared with theoretical nuclear magnetic shieldings, calculated using Gauge Independent Atomic Orbitals (GIAO) approach and rescaled to theoretical chemical shifts using benzene as reference. The calculated indirect nuclear spin-spin coupling constants were compared with available experimental parameters. Copyright © 2011 John Wiley & Sons, Ltd.

Capping Ligand Vortices as “Atomic Orbitals” in Nanocrystal Self-Assembly

DOE PAGES

Waltmann, Curt; Horst, Nathan; Travesset, Alex

2017-10-27

In this work, we present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We show that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices. These results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. We provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation.more » We discuss the implications of our results for the self-assembly of single-component and binary nanoparticle superlattices. Overall, our results show that the structure of the ligands completely determines the bonding of nanocrystals, fully supporting the predictions of the recently proposed Orbifold topological model.« less

Capping Ligand Vortices as "Atomic Orbitals" in Nanocrystal Self-Assembly.

PubMed

Waltmann, Curt; Horst, Nathan; Travesset, Alex

2017-11-28

We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We show that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices. These results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. We provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation. We discuss the implications of our results for the self-assembly of single-component and binary nanoparticle superlattices. Overall, our results show that the structure of the ligands completely determines the bonding of nanocrystals, fully supporting the predictions of the recently proposed Orbifold topological model.

Self consistent solution of Schrödinger Poisson equations and some electronic properties of ZnMgO/ZnO hetero structures

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The epitaxial growth of quantum wells composed of high quality allows the production and application to their device of new structures in low dimensions. The potential profile at the junction is determined by free carriers and by the level of doping. Therefore, the shape of potential is obtained by the electron density. Energy level determines the number of electrons that can be occupied at every level. Energy levels and electron density values of each level must be calculated self consistently. Starting with V(z) test potential, wave functions and electron densities for each energy levels can be calculated to solve Schrödinger equation. If Poisson's equation is solved with the calculated electron density, the electrostatic potential can be obtained. The new V(z) potential can be calculated with using electrostatic potential found beforehand. Thus, the obtained values are calculated self consistently to a certain error criterion. In this study, the energy levels formed in the interfacial potential, electron density in each level and the wave function dependence of material parameters were investigated self consistently.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST.

PubMed

Xu, X Q

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (psi,theta,micro) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Neoclassical simulation of tokamak plasmas using the continuum gyrokinetic code TEMPEST

NASA Astrophysics Data System (ADS)

Xu, X. Q.

2008-07-01

We present gyrokinetic neoclassical simulations of tokamak plasmas with a self-consistent electric field using a fully nonlinear (full- f ) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five-dimensional computational grid in phase space. The present implementation is a method of lines approach where the phase-space derivatives are discretized with finite differences, and implicit backward differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving the gyrokinetic Poisson equation with self-consistent poloidal variation. With a four-dimensional (ψ,θ,γ,μ) version of the TEMPEST code, we compute the radial particle and heat fluxes, the geodesic-acoustic mode, and the development of the neoclassical electric field, which we compare with neoclassical theory using a Lorentz collision model. The present work provides a numerical scheme for self-consistently studying important dynamical aspects of neoclassical transport and electric field in toroidal magnetic fusion devices.

Elementary Pre-Service Teachers' Response-Shift Bias: Self-Efficacy and Attitudes toward Science

ERIC Educational Resources Information Center

Cartwright, Tina J.; Atwood, Jon

2014-01-01

Response-shift bias occurs when participants' initial constructs, such as self-efficacy in teaching science, are incomplete because they do not fully conceptualize something they have yet to experience. This study examines whether elementary pre-service teachers can consistently evaluate constructs such as self-efficacy and attitudes toward…

X-Ray Spectra from MHD Simulations of Accreting Black Holes

NASA Technical Reports Server (NTRS)

Schnittman, Jeremy D.; Noble, Scott C.; Krolik, Julian H.

2011-01-01

We present new global calculations of X-ray spectra from fully relativistic magneto-hydrodynamic (MHO) simulations of black hole (BH) accretion disks. With a self consistent radiative transfer code including Compton scattering and returning radiation, we can reproduce the predominant spectral features seen in decades of X-ray observations of stellar-mass BHs: a broad thermal peak around 1 keV, power-law continuum up to >100 keV, and a relativistically broadened iron fluorescent line. By varying the mass accretion rate, different spectral states naturally emerge: thermal-dominant, steep power-law, and low/hard. In addition to the spectral features, we briefly discuss applications to X-ray timing and polarization.

Full self-consistency in the Fermi-orbital self-interaction correction

NASA Astrophysics Data System (ADS)

Yang, Zeng-hui; Pederson, Mark R.; Perdew, John P.

2017-05-01

The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-Löwdin-orbital self-interaction correction (FLOSIC) solves the size-extensivity problem, allowing its use in periodic systems and resulting in better accuracy in finite systems. Although the previously published FLOSIC algorithm Pederson et al., J. Chem. Phys. 140, 121103 (2014)., 10.1063/1.4869581 appears to work well in many cases, it is not fully self-consistent. This would be particularly problematic for systems where the occupied manifold is strongly changed by the correction. In this paper, we demonstrate a different algorithm for FLOSIC to achieve full self-consistency with only marginal increase of computational cost. The resulting total energies are found to be lower than previously reported non-self-consistent results.

Progress of plasma wakefield self-modulation experiments at FACET

NASA Astrophysics Data System (ADS)

Adli, E.; Berglyd Olsen, V. K.; Lindstrøm, C. A.; Muggli, P.; Reimann, O.; Vieira, J. M.; Amorim, L. D.; Clarke, C. I.; Gessner, S. J.; Green, S. Z.; Hogan, M. J.; Litos, M. D.; O`Shea, B. D.; Yakimenko, V.; Clayton, C.; Marsh, K. A.; Mori, W. B.; Joshi, C.; Vafaei-Najafabadi, N.; Williams, O.

2016-09-01

Simulations and theory predict that long electron and positron beams may under favorable conditions self-modulate in plasmas. We report on the progress of experiments studying the self-modulation instability in plasma wakefield experiments at FACET. The experimental results obtained so far, while not being fully conclusive, appear to be consistent with the presence of the self-modulation instability.

Self Consistent Bathymetric Mapping From Robotic Vehicles in the Deep Ocean

DTIC Science & Technology

2005-06-01

that have been aligned in a consistent manner. Experimental results from the fully automated processing of a multibeam survey over the TAG hydrothermal structure at the Mid-Atlantic ridge are presented to validate the proposed method.

Self-Consistent Thermal Accretion Disk Corona Models for Compact Objects. I: Properties of the Corona and the Spectrum of Escaping Radiation

NASA Technical Reports Server (NTRS)

Dove, James B.; Wilms, Jorn; Begelman, Mitchell C.

1997-01-01

We present the properties of accretion disk corona (ADC) models in which the radiation field, the temperature, and the total opacity of the corona are determined self-consistently. We use a nonlinear Monte Carlo code to perform the calculations. As an example, we discuss models in which the corona is situated above and below a cold accretion disk with a plane-parallel (slab) geometry, similar to the model of Haardt & Maraschi. By Comptonizing the soft radiation emitted by the accretion disk, the corona is responsible for producing the high-energy component of the escaping radiation. Our models include the reprocessing of radiation in the accretion disk. Here the photons either are Compton-reflected or photoabsorbed, giving rise to fluorescent line emission and thermal emission. The self- consistent coronal temperature is determined by balancing heating (due to viscous energy dissipation) with Compton cooling, determined using the fully relativistic, angle-dependent cross sections. The total opacity is found by balancing pair productions with annihilations. We find that, for a disk temperature kT(sub BB) approx. less than 200 eV, these coronae are unable to have a self-consistent temperature higher than approx. 140 keV if the total optical depth is approx. less than 0.2, regardless of the compactness parameter of the corona and the seed opacity. This limitation corresponds to the angle-averaged spectrum of escaping radiation having a photon index approx. greater than 1.8 within the 5-30 keV band. Finally, all models that have reprocessing features also predict a large thermal excess at lower energies. These constraints make explaining the X-ray spectra of persistent black hole candidates with ADC models very problematic.

O+OH-->O(2)+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment.

PubMed

Lique, F; Jorfi, M; Honvault, P; Halvick, P; Lin, S Y; Guo, H; Xie, D Q; Dagdigian, P J; Kłos, J; Alexander, M H

2009-12-14

We report extensive, fully quantum, time-independent (TID) calculations of cross sections at low collision energies and rate constants at low temperatures for the O+OH reaction, of key importance in the production of molecular oxygen in cold, dark, interstellar clouds and in the chemistry of the Earth's atmosphere. Our calculations are compared with TID calculations within the J-shifting approximation, with wave-packet calculations, and with quasiclassical trajectory calculations. The fully quantum TID calculations yield rate constants higher than those from the more approximate methods and are qualitatively consistent with a low-temperature extrapolation of earlier experimental values but not with the most recent experiments at the lowest temperatures.

Neoclassical Simulation of Tokamak Plasmas using Continuum Gyrokinetc Code TEMPEST

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

Xu, X Q

We present gyrokinetic neoclassical simulations of tokamak plasmas with self-consistent electric field for the first time using a fully nonlinear (full-f) continuum code TEMPEST in a circular geometry. A set of gyrokinetic equations are discretized on a five dimensional computational grid in phase space. The present implementation is a Method of Lines approach where the phase-space derivatives are discretized with finite differences and implicit backwards differencing formulas are used to advance the system in time. The fully nonlinear Boltzmann model is used for electrons. The neoclassical electric field is obtained by solving gyrokinetic Poisson equation with self-consistent poloidal variation. Withmore » our 4D ({psi}, {theta}, {epsilon}, {mu}) version of the TEMPEST code we compute radial particle and heat flux, the Geodesic-Acoustic Mode (GAM), and the development of neoclassical electric field, which we compare with neoclassical theory with a Lorentz collision model. The present work provides a numerical scheme and a new capability for self-consistently studying important aspects of neoclassical transport and rotations in toroidal magnetic fusion devices.« less

Effects of large-angle Coulomb collisions on inertial confinement fusion plasmas.

PubMed

Turrell, A E; Sherlock, M; Rose, S J

2014-06-20

Large-angle Coulomb collisions affect the rates of energy and momentum exchange in a plasma, and it is expected that their effects will be important in many plasmas of current research interest, including in inertial confinement fusion. Their inclusion is a long-standing problem, and the first fully self-consistent method for calculating their effects is presented. This method is applied to "burn" in the hot fuel in inertial confinement fusion capsules and finds that the yield increases due to an increase in the rate of temperature equilibration between electrons and ions which is not predicted by small-angle collision theories. The equilibration rate increases are 50%-100% for number densities of 10(30)  m(-3) and temperatures around 1 keV.

The Devil in the Dark: A Fully Self-Consistent Seismic Model for Venus

NASA Astrophysics Data System (ADS)

Unterborn, C. T.; Schmerr, N. C.; Irving, J. C. E.

2017-12-01

The bulk composition and structure of Venus is unknown despite accounting for 40% of the mass of all the terrestrial planets in our Solar System. As we expand the scope of planetary science to include those planets around other stars, the lack of measurements of basic planetary properties such as moment of inertia, core-size and thermal profile for Venus hinders our ability to compare the potential uniqueness of the Earth and our Solar System to other planetary systems. Here we present fully self-consistent, whole-planet density and seismic velocity profiles calculated using the ExoPlex and BurnMan software packages for various potential Venusian compositions. Using these models, we explore the seismological implications of the different thermal and compositional initial conditions, taking into account phase transitions due to changes in pressure, temperature as well as composition. Using mass-radius constraints, we examine both the centre frequencies of normal mode oscillations and the waveforms and travel times of body waves. Seismic phases which interact with the core, phase transitions in the mantle, and shallower parts of Venus are considered. We also consider the detectability and transmission of these seismic waves from within the dense atmosphere of Venus. Our work provides coupled compositional-seismological reference models for the terrestrial planet in our Solar System of which we know the least. Furthermore, these results point to the potential wealth of fundamental scientific insights into Venus and Earth, as well as exoplanets, which could be gained by including a seismometer on future planetary exploration missions to Venus, the devil in the dark.

Numerical Modeling of Self-Pressurization and Pressure Control by Thermodynamic Vent System in a Cryogenic Tank

NASA Technical Reports Server (NTRS)

Majumdar, Alok; Valenzuela, Juan; LeClair, Andre; Moder, Jeff

2015-01-01

This paper presents a numerical model of a system-level test bed - the multipurpose hydrogen test bed (MHTB) using Generalized Fluid System Simulation Program (GFSSP). MHTB is representative in size and shape of a fully integrated space transportation vehicle liquid hydrogen (LH2) propellant tank and was tested at Marshall Space Flight Center (MSFC) to generate data for cryogenic storage. GFSSP is a finite volume based network flow analysis software developed at MSFC and used for thermo-fluid analysis of propulsion systems. GFSSP has been used to model the self-pressurization and ullage pressure control by Thermodynamic Vent System (TVS). A TVS typically includes a Joule-Thompson (J-T) expansion device, a two-phase heat exchanger, and a mixing pump and spray to extract thermal energy from the tank without significant loss of liquid propellant. Two GFSSP models (Self-Pressurization & TVS) were separately developed and tested and then integrated to simulate the entire system. Self-Pressurization model consists of multiple ullage nodes, propellant node and solid nodes; it computes the heat transfer through Multi-Layer Insulation blankets and calculates heat and mass transfer between ullage and liquid propellant and ullage and tank wall. TVS model calculates the flow through J-T valve, heat exchanger and spray and vent systems. Two models are integrated by exchanging data through User Subroutines of both models. The integrated models results have been compared with MHTB test data of 50% fill level. Satisfactory comparison was observed between test and numerical predictions.

Fully differential Higgs boson pair production in association with a Z boson at next-to-next-to-leading order in QCD

NASA Astrophysics Data System (ADS)

Li, Hai Tao; Li, Chong Sheng; Wang, Jian

2018-04-01

We present a fully differential next-to-next-to-leading order QCD calculation of the Higgs pair production in association with a Z boson at hadron colliders, which is important for probing the trilinear Higgs self-coupling. The next-to-next-to-leading-order corrections enhance the next-to-leading order total cross sections by a factor of 1.2-1.5, depending on the collider energy, and change the shape of next-to-leading order kinematic distributions. We discuss how to determine the trilinear Higgs self-coupling using our results.

Fully differential Higgs boson pair production in association with a Z boson at next-to-next-to-leading order in QCD

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

Li, Hai Tao; Li, Chong Sheng; Wang, Jian

Here, we present a fully differential next-to-next-to-leading order QCD calculation of the Higgs pair production in association with a Z boson at hadron colliders, which is important for probing the trilinear Higgs self-coupling. The next-to-next-to-leading-order corrections enhance the next-to-leading order total cross sections by a factor of 1.2–1.5, depending on the collider energy, and change the shape of next-to-leading order kinematic distributions. We discuss how to determine the trilinear Higgs self-coupling using our results.

Fully differential Higgs boson pair production in association with a Z boson at next-to-next-to-leading order in QCD

DOE PAGES

Li, Hai Tao; Li, Chong Sheng; Wang, Jian

2018-04-23

Here, we present a fully differential next-to-next-to-leading order QCD calculation of the Higgs pair production in association with a Z boson at hadron colliders, which is important for probing the trilinear Higgs self-coupling. The next-to-next-to-leading-order corrections enhance the next-to-leading order total cross sections by a factor of 1.2–1.5, depending on the collider energy, and change the shape of next-to-leading order kinematic distributions. We discuss how to determine the trilinear Higgs self-coupling using our results.

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

NASA Astrophysics Data System (ADS)

Hübener, H.; Pérez-Osorio, M. A.; Ordejón, P.; Giustino, F.

2012-09-01

We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81, 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices of silicon and diamond calculated using our method fall within 1% of reference planewaves calculations, demonstrating that this method is promising. We find that polarization orbitals are critical for achieving good agreement with planewaves calculations, and that only a few additional ζ's are required for obtaining converged results, provided the split norm is properly optimized. Our present work establishes the validity of local orbital basis sets and the self-consistent Sternheimer approach for the calculation of dielectric matrices in extended systems, and prepares the ground for future studies of electronic excitations using these methods.

Self-consistent perturbation theory for two dimensional twisted bilayers

NASA Astrophysics Data System (ADS)

Shirodkar, Sharmila N.; Tritsaris, Georgios A.; Kaxiras, Efthimios

Theoretical modeling and ab-initio simulations of two dimensional heterostructures with arbitrary angles of rotation between layers involve unrealistically large and expensive calculations. To overcome this shortcoming, we develop a methodology for weakly interacting heterostructures that treats the effect of one layer on the other as perturbation, and restricts the calculations to their primitive cells. Thus, avoiding computationally expensive supercells. We start by approximating the interaction potential between the twisted bilayers to that of a hypothetical configuration (viz. ideally stacked untwisted layers), which produces band structures in reasonable agreement with full-scale ab-initio calculations for commensurate and twisted bilayers of graphene (Gr) and Gr/hexagonal boron nitride (h-BN) heterostructures. We then self-consistently calculate the charge density and hence, interaction potential of the heterostructures. In this work, we test our model for bilayers of various combinations of Gr, h-BN and transition metal dichalcogenides, and discuss the advantages and shortcomings of the self-consistently calculated interaction potential. Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

The self-consistent calculation of pseudo-molecule energy levels, construction of energy level correlation diagrams and an automated computation system for SCF-X(Alpha)-SW calculations

NASA Technical Reports Server (NTRS)

Schlosser, H.

1981-01-01

The self consistent calculation of the electronic energy levels of noble gas pseudomolecules formed when a metal surface is bombarded by noble gas ions is discussed along with the construction of energy level correlation diagrams as a function of interatomic spacing. The self consistent field x alpha scattered wave (SCF-Xalpha-SW) method is utilized. Preliminary results on the Ne-Mg system are given. An interactive x alpha programming system, implemented on the LeRC IBM 370 computer, is described in detail. This automated system makes use of special PROCDEFS (procedure definitions) to minimize the data to be entered manually at a remote terminal. Listings of the special PROCDEFS and of typical input data are given.

Systematic study of fission barriers of excited superheavy nuclei

NASA Astrophysics Data System (ADS)

Sheikh, J. A.; Nazarewicz, W.; Pei, J. C.

2009-07-01

A systematic study of fission-barrier dependence on excitation energy has been performed using the self-consistent finite-temperature Hartree-Fock + BCS (FT-HF + BCS) formalism with the SkM* Skyrme energy density functional. The calculations have been carried out for even-even superheavy nuclei with Z ranging between 110 and 124. For an accurate description of fission pathways, the effects of triaxial and reflection-asymmetric degrees of freedom have been fully incorporated. Our survey demonstrates that the dependence of isentropic fission barriers on excitation energy changes rapidly with particle number, pointing to the importance of shell effects even at large excitation energies characteristic of compound nuclei. The fastest decrease of fission barriers with excitation energy is predicted for deformed nuclei around N=164 and spherical nuclei around N=184 that are strongly stabilized by ground-state shell effects. For the nuclei Pu240 and Fm256, which exhibit asymmetric spontaneous fission, our calculations predict a transition to symmetric fission at high excitation energies owing to the thermal quenching of static reflection asymmetric deformations.

First principles study on the elastic and electronic properties of CdX (X = S, Se and Te)

NASA Astrophysics Data System (ADS)

Sharma, Sheetal; Verma, Ajay Singh; Sarkar, Bimal Kumar; Bhandari, Rajiv; Jindal, Vijay Kumar

2011-12-01

Wide band gap semiconductors are emerging as a potential candidate for optically active materials in blue green spectral region and operating at high power level and high temperature. CdX, X = S, Se and Te are wide band gap semiconductors having applications in optoelectronics devices. In this paper we investigated the elastic and electronic properties of Cadmium chalcogenide (cubic zinc-blende (ZB) structure) using standard Kohn-Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange-correlation potential. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. The shear modulus and Young's modulus are estimated for CdX. Using the GGA for the exchange correlation potential, the calculated direct fundamental band gap value is in very good agreement with the measured one.

Perturbation expansion theory corrected from basis set superposition error. I. Locally projected excited orbitals and single excitations.

PubMed

Nagata, Takeshi; Iwata, Suehiro

2004-02-22

The locally projected self-consistent field molecular orbital method for molecular interaction (LP SCF MI) is reformulated for multifragment systems. For the perturbation expansion, two types of the local excited orbitals are defined; one is fully local in the basis set on a fragment, and the other has to be partially delocalized to the basis sets on the other fragments. The perturbation expansion calculations only within single excitations (LP SE MP2) are tested for water dimer, hydrogen fluoride dimer, and colinear symmetric ArM+ Ar (M = Na and K). The calculated binding energies of LP SE MP2 are all close to the corresponding counterpoise corrected SCF binding energy. By adding the single excitations, the deficiency in LP SCF MI is thus removed. The results suggest that the exclusion of the charge-transfer effects in LP SCF MI might indeed be the cause of the underestimation for the binding energy. (c) 2004 American Institute of Physics.

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations

DOE PAGES

Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.; ...

2015-01-22

In this study, we implement and examine three excited state solvent models in time-dependent self-consistent field methods using a consistent formalism which unambiguously shows their relationship. These are the linear response, state specific, and vertical excitation solvent models. Their effects on energies calculated with the equivalent of COSMO/CIS/AM1 are given for a set of test molecules with varying excited state charge transfer character. The resulting solvent effects are explained qualitatively using a dipole approximation. It is shown that the fundamental differences between these solvent models are reflected by the character of the calculated excitations.

Multi-Dimensional Quantum Effect Simulation Using a Density-Gradient Model and Script-Level Programming Techniques

NASA Technical Reports Server (NTRS)

Rafferty, Connor S.; Biegel, Bryan A.; Yu, Zhi-Ping; Ancona, Mario G.; Bude, J.; Dutton, Robert W.; Saini, Subhash (Technical Monitor)

1998-01-01

A density-gradient (DG) model is used to calculate quantum-mechanical corrections to classical carrier transport in MOS (Metal Oxide Semiconductor) inversion/accumulation layers. The model is compared to measured data and to a fully self-consistent coupled Schrodinger and Poisson equation (SCSP) solver. Good agreement is demonstrated for MOS capacitors with gate oxide as thin as 21 A. It is then applied to study carrier distribution in ultra short MOSFETs (Metal Oxide Semiconductor Field Effect Transistor) with surface roughness. This work represents the first implementation of the DG formulation on multidimensional unstructured meshes. It was enabled by a powerful scripting approach which provides an easy-to-use and flexible framework for solving the fourth-order PDEs (Partial Differential Equation) of the DG model.

Quasi-Particle Self-Consistent GW for Molecules.

PubMed

Kaplan, F; Harding, M E; Seiler, C; Weigend, F; Evers, F; van Setten, M J

2016-06-14

We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.

Comparison of the EIA, EETA and ETWA, received in the model GSM TIP, at the self-consistent approach and with use of the model MSIS-90

NASA Astrophysics Data System (ADS)

Klimenko, M. V.; Klimenko, V. V.; Bryukhanov, V. V.

On the basis of the Global Self-consistent model of the thermosphere ionosphere and protonosphere GSM TIP developed in WD IZMIRAN the calculations for the quiet geomagnetic conditions of the equinox in the minimum of solar activity are carried out In the calculations the new block of the computation of electric fields in the ionosphere briefly described in COSPAR2006-A-00108 was used Two variants of calculations are executed with the account only the dynamo field generated by the thermosphere winds - completely self-consistent and with use of the model MSIS-90 for the calculation of the composition and temperature of the neutral atmosphere The results of the calculations are compared among themselves The global distributions of the foF2 the latitude behavior of the N e and T e on the near-midnight meridian at two height levels 233 and 626 km the latitude-altitude sections on the near-midnight meridian of the T e and time developments on UT of zonal component of the thermosphere wind and ion temperature at height sim 300 km and foF2 and h m F2 for three longitudinal chains of stations - Brazil Pacific and Indian in a vicinity of geomagnetic equator COSPAR2006-A-00109 calculated in two variants are submitted It is shown that at the self-consistent approach the maxima of the crests of the equatorial ionization anomaly EIA in the foF2 are shifted concerning calculated with the MSIS aside later evening hours The equatorial electron temperature anomaly EETA is formed in both variants of calculations However at the

Examining the impact of harmonic correlation on vibrational frequencies calculated in localized coordinates

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

Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk

Carefully choosing a set of optimized coordinates for performing vibrational frequency calculations can significantly reduce the anharmonic correlation energy from the self-consistent field treatment of molecular vibrations. However, moving away from normal coordinates also introduces an additional source of correlation energy arising from mode-coupling at the harmonic level. The impact of this new component of the vibrational energy is examined for a range of molecules, and a method is proposed for correcting the resulting self-consistent field frequencies by adding the full coupling energy from connected pairs of harmonic and pseudoharmonic modes, termed vibrational self-consistent field (harmonic correlation). This approach ismore » found to lift the vibrational degeneracies arising from coordinate optimization and provides better agreement with experimental and benchmark frequencies than uncorrected vibrational self-consistent field theory without relying on traditional correlated methods.« less

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

NASA Astrophysics Data System (ADS)

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; Stocks, G. Malcolm

2018-03-01

The Green function plays an essential role in the Korringa-Kohn-Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). The pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. By using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

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

Liu, Xianglin; Wang, Yang; Eisenbach, Markus

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Fully-relativistic full-potential multiple scattering theory: A pathology-free scheme

DOE PAGES

Liu, Xianglin; Wang, Yang; Eisenbach, Markus; ...

2017-10-28

The Green function plays an essential role in the Korringa–Kohn–Rostoker(KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn–Sham equation and robust methods exist for spherical potentials. However, when applied to a non-spherical potential, numerical errors from the irregular solutions give rise to pathological behaviors of the charge density at small radius. Here we present a full-potential implementation of the fully-relativistic KKR method to perform ab initio self-consistent calculation by directly solving the Dirac differential equations using the generalized variable phase (sine and cosine matrices) formalism Liu et al. (2016). Themore » pathology around the origin is completely eliminated by carrying out the energy integration of the single-site Green function along the real axis. Here, by using an efficient pole-searching technique to identify the zeros of the well-behaved Jost matrices, we demonstrated that this scheme is numerically stable and computationally efficient, with speed comparable to the conventional contour energy integration method, while free of the pathology problem of the charge density. As an application, this method is utilized to investigate the crystal structures of polonium and their bulk properties, which is challenging for a conventional real-energy scheme. The noble metals are also calculated, both as a test of our method and to study the relativistic effects.« less

Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional

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

Brawand, Nicholas P.; Govoni, Marco; Vörös, Márton

Here, we analyze the performance of the recently proposed screened exchange constant functional (SX) on the GW100 test set, and we discuss results obtained at different levels of self-consistency. The SX functional is a generalization of dielectric dependent hybrid functionals to finite systems; it is nonempirical and depends on the average screening of the exchange interaction. We compare results for ionization potentials obtained with SX to those of CCSD(T) calculations and experiments, and we find excellent agreement, on par with recent state of the art methods based on many body perturbation theory. Applying SX perturbatively to correct PBE eigenvalues yieldsmore » improved results in most cases, except for ionic molecules, for which wave function self-consistency is instead crucial. Calculations where wave functions and the screened exchange constant (α SX) are determined self-consistently, and those where α SX is fixed to the value determined within PBE, yield results of comparable accuracy. Perturbative G 0W 0 corrections of eigenvalues obtained with self-consistent αSX are small on average, for all molecules in the GW100 test set.« less

Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional

DOE PAGES

Brawand, Nicholas P.; Govoni, Marco; Vörös, Márton; ...

2017-05-24

Here, we analyze the performance of the recently proposed screened exchange constant functional (SX) on the GW100 test set, and we discuss results obtained at different levels of self-consistency. The SX functional is a generalization of dielectric dependent hybrid functionals to finite systems; it is nonempirical and depends on the average screening of the exchange interaction. We compare results for ionization potentials obtained with SX to those of CCSD(T) calculations and experiments, and we find excellent agreement, on par with recent state of the art methods based on many body perturbation theory. Applying SX perturbatively to correct PBE eigenvalues yieldsmore » improved results in most cases, except for ionic molecules, for which wave function self-consistency is instead crucial. Calculations where wave functions and the screened exchange constant (α SX) are determined self-consistently, and those where α SX is fixed to the value determined within PBE, yield results of comparable accuracy. Perturbative G 0W 0 corrections of eigenvalues obtained with self-consistent αSX are small on average, for all molecules in the GW100 test set.« less

Positron lifetime calculation for the elements of the periodic table.

PubMed

Campillo Robles, J M; Ogando, E; Plazaola, F

2007-04-30

Theoretical positron lifetime values have been calculated systematically for most of the elements of the periodic table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the solid, as well as different parametrizations for the positron enhancement factor and correlation energy. The results obtained have been studied and compared with experimental data, confirming the theoretical trends. As is known, positron lifetimes in bulk show a periodic behaviour with atomic number. These calculations also confirm that monovacancy lifetimes follow the same behaviour. The effects of enhancement factors used in calculations have been commented upon. Finally, we have analysed the effects that f and d electrons have on positron lifetimes.

DFT calculations on molecular structure, spectral analysis, multiple interactions, reactivity, NLO property and molecular docking study of flavanol-2,4-dinitrophenylhydrazone

NASA Astrophysics Data System (ADS)

Singh, Ravindra Kumar; Singh, Ashok Kumar

2017-02-01

A new flavanol-2,4-dinitrophenylhydrazone (FDNP) was synthesized and its structure was confirmed by FT-IR, FT-Raman, 1H NMR, mass spectrometry and elemental analysis. All quantum chemical calculations were carried out at level of density functional theory (DFT) with B3LYP functional using 6-311++ G (d,p) basis atomic set. UV-Vis absorption spectra for the singlet-singlet transition computed for fully optimized ground state geometry using Time-Dependent-Density Functional Theory (TD-DFT) with CAM-B3LYP functional was found to be in consistent with that of experimental findings. Analysis of vibrational (FT-IR and FT-Raman) spectrum and their assignments has been done by computing Potential Energy Distribution (PED) using Gar2ped. HOMO-LUMO analysis was performed and reactivity descriptors were calculated. Calculated global electrophilicity index (ω = 7.986 eV) shows molecule to be a strong electrophile. 1H NMR chemical shift calculated with the help of gauge-including atomic orbital (GIAO) approach shows agreement with experimental data. Various intramolecular interactions were analysed by AIM approach. DFT computed total first static hyperpolarizability (β0 = 189.03 × 10-30 esu) indicates that title molecule can be used as attractive future NLO material. Solvent induced effects on the NLO properties studied by using self-consistent reaction field (SCRF) method shows that β0 value increases with increase in solvent polarity. To study the thermal behaviour of title molecule, thermodynamic properties such as heat capacity, entropy and enthalpy change at various temperatures have been calculated and reported. Molecular docking results suggests title molecule to be a potential kinase inhibitor and might be used in future for designing of new anticancer drug.

Linearized self-consistent GW approach satisfying the Ward identity

NASA Astrophysics Data System (ADS)

Kuwahara, Riichi; Ohno, Kaoru

2014-09-01

We propose a linearized self-consistent GW approach satisfying the Ward identity. The vertex function derived from the Ward-Takahashi identity in the limit of q =0 and ω -ω'=0 is included in the self-energy and the polarization function as a consequence of the linearization of the quasiparticle equation. Due to the energy dependence of the self-energy, the Hamiltonian is a non-Hermitian operator and quasiparticle states are nonorthonormal and linearly dependent. However, the linearized quasiparticle states recover orthonormality and fulfill the completeness condition. This approach is very efficient, and the resulting quasiparticle energies are greatly improved compared to the nonlinearized self-consistent GW approach, although its computational cost is not much increased. We show the results for atoms and dimers of Li and Na compared with other approaches. We also propose convenient ways to calculate the Luttinger-Ward functional Φ based on a plasmon-pole model and calculate the total energy for the ground state. As a result, we conclude that the linearization improves overall behaviors in the self-consistent GW approach.

Nonempirical Calculation of Superconducting Transition Temperatures in Light-Element Superconductors.

PubMed

Arita, Ryotaro; Koretsune, Takashi; Sakai, Shiro; Akashi, Ryosuke; Nomura, Yusuke; Sano, Wataru

2017-07-01

Recent progress in the fully nonempirical calculation of the superconducting transition temperature (T c ) is reviewed. Especially, this study focuses on three representative light-element high-T c superconductors, i.e., elemental Li, sulfur hydrides, and alkali-doped fullerides. Here, it is discussed how crucial it is to develop the beyond Migdal-Eliashberg (ME) methods. For Li, a scheme of superconducting density functional theory for the plasmon mechanism is formulated and it is found that T c is dramatically enhanced by considering the frequency dependence of the screened Coulomb interaction. For sulfur hydrides, it is essential to go beyond not only the static approximation for the screened Coulomb interaction, but also the constant density-of-states approximation for electrons, the harmonic approximation for phonons, and the Migdal approximation for the electron-phonon vertex, all of which have been employed in the standard ME calculation. It is also shown that the feedback effect in the self-consistent calculation of the self-energy and the zero point motion considerably affect the calculation of T c . For alkali-doped fullerides, the interplay between electron-phonon coupling and electron correlations becomes more nontrivial. It has been demonstrated that the combination of density functional theory and dynamical mean field theory with the ab initio downfolding scheme for electron-phonon coupled systems works successfully. This study not only reproduces the experimental phase diagram but also obtains a unified view of the high-T c superconductivity and the Mott-Hubbard transition in the fullerides. The results for these high-T c superconductors will provide a firm ground for future materials design of new superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Stellar models with calibrated convection and temperature stratification from 3D hydrodynamics simulations

NASA Astrophysics Data System (ADS)

Mosumgaard, Jakob Rørsted; Ball, Warrick H.; Aguirre, Víctor Silva; Weiss, Achim; Christensen-Dalsgaard, Jørgen

2018-06-01

Stellar evolution codes play a major role in present-day astrophysics, yet they share common simplifications related to the outer layers of stars. We seek to improve on this by the use of results from realistic and highly detailed 3D hydrodynamics simulations of stellar convection. We implement a temperature stratification extracted directly from the 3D simulations into two stellar evolution codes to replace the simplified atmosphere normally used. Our implementation also contains a non-constant mixing-length parameter, which varies as a function of the stellar surface gravity and temperature - also derived from the 3D simulations. We give a detailed account of our fully consistent implementation and compare to earlier works, and also provide a freely available MESA-module. The evolution of low-mass stars with different masses is investigated, and we present for the first time an asteroseismic analysis of a standard solar model utilising calibrated convection and temperature stratification from 3D simulations. We show that the inclusion of 3D results have an almost insignificant impact on the evolution and structure of stellar models - the largest effect are changes in effective temperature of order 30 K seen in the pre-main sequence and in the red-giant branch. However, this work provides the first step for producing self-consistent evolutionary calculations using fully incorporated 3D atmospheres from on-the-fly interpolation in grids of simulations.

Double counting in the density functional plus dynamical mean-field theory of transition metal oxides

NASA Astrophysics Data System (ADS)

Dang, Hung

2015-03-01

Recently, the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) has become a widely-used beyond-mean-field approach for strongly correlated materials. However, not only is the correlation treated in DMFT but also in DFT to some extent, a problem arises as the correlation is counted twice in the DFT+DMFT framework. The correction for this problem is still not well-understood. To gain more understanding of this ``double counting'' problem, I provide a detailed study of the metal-insulator transition in transition metal oxides in the subspace of oxygen p and transition metal correlated d orbitals using DFT+DMFT. I will show that the fully charge self-consistent DFT+DMFT calculations with the standard ``fully-localized limit'' (FLL) double counting correction fail to predict correctly materials such as LaTiO3, LaVO3, YTiO3 and SrMnO3 as insulators. Investigations in a wide range of the p- d splitting, the d occupancy, the lattice structure and the double counting correction itself will be presented to understand the reason behind this failure. I will also show that if the double counting correction is chosen to reproduce the p- d splitting consistent with experimental data, the DFT+DMFT approach can still give reasonable results in comparison with experiments.

Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization.

PubMed

Phillips, Jordan J; Peralta, Juan E

2012-09-11

Semilocal functionals generally yield poor magnetic exchange couplings for transition-metal complexes, typically overpredicting in magnitude the experimental values. Here we show that semilocal functionals evaluated nonself-consistently on densities from hybrid functionals can yield magnetic exchange couplings that are greatly improved with respect to their self-consistent semilocal values. Furthermore, when semilocal functionals are evaluated nonself-consistently on densities from a "half-and-half" hybrid, their errors with respect to experimental values can actually be lower than those from self-consistent calculations with standard hybrid functionals such as PBEh or TPSSh. This illustrates that despite their notoriously poor performance for exchange couplings, for many systems semilocal functionals are capable of delivering accurate relative energies for magnetic states provided that their electron delocalization error is corrected. However, while self-consistent calculations with hybrids uniformly improve results for all complexes, evaluating nonself-consistently with semilocal functionals does not give a balanced improvement for both ferro- and antiferromagnetically coupled complexes, indicating that there is more at play with the overestimation problem than simply the delocalization error. Additionally, we show that for some systems the conventional wisdom of choice of exchange functional mattering more than correlation does not hold. This combined with results from the nonself-consistent calculations provide insight on clarifying the relative roles of exchange, correlation, and delocalization in calculating magnetic exchange coupling parameters in Kohn-Sham Density Functional Theory.

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.

Self-consistent generalized Langevin-equation theory for liquids of nonspherically interacting particles.

PubMed

Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O

2014-11-01

A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.

SCF and CI calculations of the dipole moment function of ozone. [Self-Consistent Field and Configuration-Interaction

NASA Technical Reports Server (NTRS)

Curtiss, L. A.; Langhoff, S. R.; Carney, G. D.

1979-01-01

The constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.

Self-consistent-field KKR-CPA calculations in the atomic-sphere approximations

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

Singh, P.P. Gonis, A.; de Fontaine, D.

1991-12-03

We present a formulation of the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) for the treatment of substitutionally disordered alloys within the KKR atomic-sphere approximations (ASA). This KKR-ASA-CPA represents the first step toward the implementation of a full cell potential CPA, and combines the accuracy of the KKR-CPA method with the flexibility of treating complex crystal structures. The accuracy of this approach has been tested by comparing the self-consistent-field (SCF) KKR-ASA-CPA calculations of Cu-Pd alloys with experimental results and previous SCF-KKR-CPA calculations.

Self-consistent-field perturbation theory for the Schröautdinger equation

NASA Astrophysics Data System (ADS)

Goodson, David Z.

1997-06-01

A method is developed for using large-order perturbation theory to solve the systems of coupled differential equations that result from the variational solution of the Schröautdinger equation with wave functions of product form. This is a noniterative, computationally efficient way to solve self-consistent-field (SCF) equations. Possible applications include electronic structure calculations using products of functions of collective coordinates that include electron correlation, vibrational SCF calculations for coupled anharmonic oscillators with selective coupling of normal modes, and ab initio calculations of molecular vibration spectra without the Born-Oppenheimer approximation.

Comparison of frictional resistance of esthetic and semi-esthetic self-ligating brackets

PubMed Central

Kannan, M. S.; Murali, R. V.; Kishorekumar, S.; Gnanashanmugam, K.; Jayanth, V.

2015-01-01

Aim: The frictional resistance encountered during sliding mechanics has been well established in the orthodontic literature, and it consists of complex interactions between the bracket, archwire, and method of ligation the claim of reduced friction with self-ligating brackets is often cited as a primary advantage over conventional brackets. This study was done to compare and evaluate the frictional forces generated between fully esthetic brackets and semi-aesthetic self-ligating brackets, which are of passive form and SEM (scanning electron microscope) study of the Brackets after Frictional evaluation. Materials and Methods: Two types of self-ligating esthetic brackets, Damon clear (Ormco) made of fully ceramic and Opal (Ultradent Products, USA) and, Two types of self-ligating semi-esthetic brackets, Clarity SL (3M Unitek) and Damon 3 (Ormco) both of which are made of ceramic with metal slot. Arch wires with different dimensions and quality 17 × 25, 19 × 25 Titanium Molybdenum Alloy (TMA) and 17 × 25, 19 × 25 stainless steel that came from plain strands of wire were used for frictional comparison test. The brackets used in this study had 0.022 × 0.028 inch slot. Results: The statistical tests showed significantly smaller amount of kinetic frictional forces is generated by Damon 3 (semi-esthetic self-ligating brackets). For each wire used, Damon 3 displayed significantly lower frictional forces (P ≤ 0.05) than any of the self-ligating system, followed by Opal (fully esthetic self-ligating brackets) which generated smaller amount of frictional forces but relatively on the higher side when compared with Damon 3. Damon clear (fully esthetic self-ligating brackets) generated the maximum amount of kinetic forces with all types of wire dimensions and properties when compared to the other three types of self-ligating system. Clarity SL (semi-esthetic self-ligating brackets) generated smaller amount of frictional forces when compared with Damon clear and relatively higher amount of frictional forces when compared to Opal and Damon 3 PMID:26015687

Comparison of frictional resistance of esthetic and semi-esthetic self-ligating brackets.

PubMed

Kannan, M S; Murali, R V; Kishorekumar, S; Gnanashanmugam, K; Jayanth, V

2015-04-01

The frictional resistance encountered during sliding mechanics has been well established in the orthodontic literature, and it consists of complex interactions between the bracket, archwire, and method of ligation the claim of reduced friction with self-ligating brackets is often cited as a primary advantage over conventional brackets. This study was done to compare and evaluate the frictional forces generated between fully esthetic brackets and semi-aesthetic self-ligating brackets, which are of passive form and SEM (scanning electron microscope) study of the Brackets after Frictional evaluation. Two types of self-ligating esthetic brackets, Damon clear (Ormco) made of fully ceramic and Opal (Ultradent Products, USA) and, Two types of self-ligating semi-esthetic brackets, Clarity SL (3M Unitek) and Damon 3 (Ormco) both of which are made of ceramic with metal slot. Arch wires with different dimensions and quality 17 × 25, 19 × 25 Titanium Molybdenum Alloy (TMA) and 17 × 25, 19 × 25 stainless steel that came from plain strands of wire were used for frictional comparison test. The brackets used in this study had 0.022 × 0.028 inch slot. The statistical tests showed significantly smaller amount of kinetic frictional forces is generated by Damon 3 (semi-esthetic self-ligating brackets). For each wire used, Damon 3 displayed significantly lower frictional forces (P ≤ 0.05) than any of the self-ligating system, followed by Opal (fully esthetic self-ligating brackets) which generated smaller amount of frictional forces but relatively on the higher side when compared with Damon 3. Damon clear (fully esthetic self-ligating brackets) generated the maximum amount of kinetic forces with all types of wire dimensions and properties when compared to the other three types of self-ligating system. Clarity SL (semi-esthetic self-ligating brackets) generated smaller amount of frictional forces when compared with Damon clear and relatively higher amount of frictional forces when compared to Opal and Damon 3.

Perturbation theory for water with an associating reference fluid

NASA Astrophysics Data System (ADS)

Marshall, Bennett D.

2017-11-01

The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid, they are incapable of accurately describing the liquid properties of water at ambient conditions. In this paper we address this problem by introducing the concept of an associated reference perturbation theory (APT). In APT we treat the reference fluid as an associating hard sphere fluid which transitions to tetrahedral symmetry in the fully hydrogen bonded limit. We calculate this transition in a theoretically self-consistent manner without appealing to molecular simulations. This associated reference provides the reference fluid for a second order Barker-Henderson perturbative treatment of the long-range attractions. We demonstrate that this approach gives a significantly improved description of water as compared to standard perturbation theories.

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

Waltmann, Curt; Horst, Nathan; Travesset, Alex

In this work, we present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We show that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices. These results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. We provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation.more » We discuss the implications of our results for the self-assembly of single-component and binary nanoparticle superlattices. Overall, our results show that the structure of the ligands completely determines the bonding of nanocrystals, fully supporting the predictions of the recently proposed Orbifold topological model.« less

A Multi-Dimensional Instrument for Evaluating Taiwanese High School Students' Science Learning Self-Efficacy in Relation to Their Approaches to Learning Science

ERIC Educational Resources Information Center

Lin, Tzung-Jin; Tsai, Chin-Chung

2013-01-01

In the past, students' science learning self-efficacy (SLSE) was usually measured by questionnaires that consisted of only a single scale, which might be insufficient to fully understand their SLSE. In this study, a multi-dimensional instrument, the SLSE instrument, was developed and validated to assess students' SLSE based on the previous…

Computer-aided design of nano-filter construction using DNA self-assembly

NASA Astrophysics Data System (ADS)

Mohammadzadegan, Reza; Mohabatkar, Hassan

2007-01-01

Computer-aided design plays a fundamental role in both top-down and bottom-up nano-system fabrication. This paper presents a bottom-up nano-filter patterning process based on DNA self-assembly. In this study we designed a new method to construct fully designed nano-filters with the pores between 5 nm and 9 nm in diameter. Our calculations illustrated that by constructing such a nano-filter we would be able to separate many molecules.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package.

PubMed

Womack, James C; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-28

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Self-consistent implementation of meta-GGA functionals for the ONETEP linear-scaling electronic structure package

NASA Astrophysics Data System (ADS)

Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton

2016-11-01

Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.

Quasiparticle self-consistent GW method for the spectral properties of complex materials.

PubMed

Bruneval, Fabien; Gatti, Matteo

2014-01-01

The GW approximation to the formally exact many-body perturbation theory has been applied successfully to materials for several decades. Since the practical calculations are extremely cumbersome, the GW self-energy is most commonly evaluated using a first-order perturbative approach: This is the so-called G 0 W 0 scheme. However, the G 0 W 0 approximation depends heavily on the mean-field theory that is employed as a basis for the perturbation theory. Recently, a procedure to reach a kind of self-consistency within the GW framework has been proposed. The quasiparticle self-consistent GW (QSGW) approximation retains some positive aspects of a self-consistent approach, but circumvents the intricacies of the complete GW theory, which is inconveniently based on a non-Hermitian and dynamical self-energy. This new scheme allows one to surmount most of the flaws of the usual G 0 W 0 at a moderate calculation cost and at a reasonable implementation burden. In particular, the issues of small band gap semiconductors, of large band gap insulators, and of some transition metal oxides are then cured. The QSGW method broadens the range of materials for which the spectral properties can be predicted with confidence.

Dynamics and Thermodynamics of Quantum Crystals Near the Instability Point in the Self-Consistent Phonon Theory

DTIC Science & Technology

2001-01-01

Buckingham (B), Lennard - Jones (LI ) and Morse (M) potential energy parameters of solid helium and neon calculated with the help of experimental data for the...Using the values of potential energy parameters given in Table 1 for the Buckingham (Eq.(3)), Lennard - Jones (Eq.(4)) and the Morse (Eq.(5)) s.c...calculations are performed in terms of the (expm) Buckingham, the (n,m) Lennard - Jones and the (expexp) Morse self-consistent potentials as

Doubly self-consistent field theory of grafted polymers under simple shear in steady state.

PubMed

Suo, Tongchuan; Whitmore, Mark D

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkman equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory.

PubMed

Hu, Wei; Lin, Lin; Yang, Chao

2015-12-21

With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with armchair edges (ACPNRs) containing a few thousands to ten thousand atoms. The use of DGDFT allows us to systematically achieve a conventional plane wave basis set type of accuracy, but with a much smaller number (about 15) of adaptive local basis (ALB) functions per atom for this system. The relatively small number of degrees of freedom required to represent the Kohn-Sham Hamiltonian, together with the use of the pole expansion the selected inversion (PEXSI) technique that circumvents the need to diagonalize the Hamiltonian, results in a highly efficient and scalable computational scheme for analyzing the electronic structures of ACPNRs as well as their dynamics. The total wall clock time for calculating the electronic structures of large-scale ACPNRs containing 1080-10,800 atoms is only 10-25 s per self-consistent field (SCF) iteration, with accuracy fully comparable to that obtained from conventional planewave DFT calculations. For the ACPNR system, we observe that the DGDFT methodology can scale to 5000-50,000 processors. We use DGDFT based ab initio molecular dynamics (AIMD) calculations to study the thermodynamic stability of ACPNRs. Our calculations reveal that a 2 × 1 edge reconstruction appears in ACPNRs at room temperature.

SHEAR-DRIVEN DYNAMO WAVES IN THE FULLY NONLINEAR REGIME

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

Pongkitiwanichakul, P.; Nigro, G.; Cattaneo, F.

2016-07-01

Large-scale dynamo action is well understood when the magnetic Reynolds number ( Rm ) is small, but becomes problematic in the astrophysically relevant large Rm limit since the fluctuations may control the operation of the dynamo, obscuring the large-scale behavior. Recent works by Tobias and Cattaneo demonstrated numerically the existence of large-scale dynamo action in the form of dynamo waves driven by strongly helical turbulence and shear. Their calculations were carried out in the kinematic regime in which the back-reaction of the Lorentz force on the flow is neglected. Here, we have undertaken a systematic extension of their work tomore » the fully nonlinear regime. Helical turbulence and large-scale shear are produced self-consistently by prescribing body forces that, in the kinematic regime, drive flows that resemble the original velocity used by Tobias and Cattaneo. We have found four different solution types in the nonlinear regime for various ratios of the fluctuating velocity to the shear and Reynolds numbers. Some of the solutions are in the form of propagating waves. Some solutions show large-scale helical magnetic structure. Both waves and structures are permanent only when the kinetic helicity is non-zero on average.« less

Impurity bound states in d-wave superconductors with subdominant order parameters

NASA Astrophysics Data System (ADS)

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica

Single magnetic impurity induces intra-gap bound states in conventional s-wave superconductors (SCs) but, in d-wave SCs only virtual bound states can be induced. However, in small cuprate islands a fully gapped spectrum has recently been discovered. In this work, we investigate the real bound states due to potential and magnetic impurities in the two candidate fully gapped states for this system: the topologically trivial d + is -wave state and the topologically non-trivial d + id' -wave (chiral d-wave state). Using the analytic T-matrix formalism and self-consistent numerical tight-binding lattice calculations, we show that potential and magnetic impurities create entirely different intra-gap bound states in d + is -wave and chiral d-wave SCs. Therefore, our results suggest that the bound states mainly depend on the subdominant order parameter. Considering that recent experiments have demonstrated an access to adjustable coupling J, impurities thus offer an intriguing way to clearly distinguish between the chiral d-wave and topologically trivial d + is -wave state. This work was supported by Swedish Research Council, Swedish Foundation for Strategic Research, the Wallenberg Academy Fellows program and the Göran Gustafsson Foundation. The computations were performed on resources provided by SNIC at LUNARC.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

NASA Astrophysics Data System (ADS)

Pécoul, S.; Heuraux, S.; Koch, R.; Leclert, G.; Bécoulet, A.; Colas, L.

1999-09-01

Self-consistent calculations of the 3D electric field patterns between the screen and the plasma have been made with the ICANT code for realistic antennas. Here we explain how the ICRH antennas of the Tore Supra tokamak are modelled.

Self-consistent computation of the electric field near ICRH antennas. Application to the Tore Supra antenna

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

Pecoul, S.; Heuraux, S.; Koch, R.

1999-09-20

Self-consistent calculations of the 3D electric field patterns between the screen and the plasma have been made with the ICANT code for realistic antennas. Here we explain how the ICRH antennas of the Tore Supra tokamak are modelled.

Self-Tuning Fully-Connected PID Neural Network System for Distributed Temperature Sensing and Control of Instrument with Multi-Modules.

PubMed

Zhang, Zhen; Ma, Cheng; Zhu, Rong

2016-10-14

High integration of multi-functional instruments raises a critical issue in temperature control that is challenging due to its spatial-temporal complexity. This paper presents a multi-input multi-output (MIMO) self-tuning temperature sensing and control system for efficiently modulating the temperature environment within a multi-module instrument. The smart system ensures that the internal temperature of the instrument converges to a target without the need of a system model, thus making the control robust. The system consists of a fully-connected proportional-integral-derivative (PID) neural network (FCPIDNN) and an on-line self-tuning module. The experimental results show that the presented system can effectively control the internal temperature under various mission scenarios, in particular, it is able to self-reconfigure upon actuator failure. The system provides a new scheme for a complex and time-variant MIMO control system which can be widely applied for the distributed measurement and control of the environment in instruments, integration electronics, and house constructions.

Electrical-field-induced magnetic Skyrmion ground state in a two-dimensional chromium tri-iodide ferromagnetic monolayer

NASA Astrophysics Data System (ADS)

Liu, Jie; Shi, Mengchao; Mo, Pinghui; Lu, Jiwu

2018-05-01

Using fully first-principles non-collinear self-consistent field density functional theory (DFT) calculations with relativistic spin-orbital coupling effects, we show that, by applying an out-of-plane electrical field on a free-standing two-dimensional chromium tri-iodide (CrI3) ferromagnetic monolayer, the Néel-type magnetic Skyrmion spin configurations become more energetically-favorable than the ferromagnetic spin configurations. It is revealed that the topologically-protected Skyrmion ground state is caused by the breaking of inversion symmetry, which induces the non-trivial Dzyaloshinskii-Moriya interaction (DMI) and the energetically-favorable spin-canting configuration. Combining the ferromagnetic and the magnetic Skyrmion ground states, it is shown that 4-level data can be stored in a single monolayer-based spintronic device, which is of practical interests to realize the next-generation energy-efficient quaternary logic devices and multilevel memory devices.

Photothermoelastic contrast in nanoscale infrared spectroscopy

NASA Astrophysics Data System (ADS)

Morozovska, Anna N.; Eliseev, Eugene A.; Borodinov, Nikolay; Ovchinnikova, Olga S.; Morozovsky, Nicholas V.; Kalinin, Sergei V.

2018-01-01

The contrast formation mechanism in nanoscale Infrared (IR) Spectroscopy is analyzed. The temperature distribution and elastic displacement across the illuminated T-shape boundary between two materials with different IR-radiation absorption coefficients and thermo-physical and elastic properties located on a rigid substrate are calculated self-consistently for different frequencies f ˜ (1 kHz-1 MHz) of IR-radiation modulation (fully coupled problem). Analytical expressions for the temperature and displacement profiles across the "thermo-elastic step" are derived in the decoupling approximation for f = 0 ("static limit"), and conditions for approximation validity at low frequencies of IR-modulation are established. The step height was found to be thickness-independent for thick layers and proportional to the square of the thickness for very thin films. The theoretical results will be of potential interest for applications in the scanning thermo-ionic and thermal infrared microscopies for relatively long sample thermalization times and possibly for photothermal induced resonance microscopy using optomechanical probes.

Three dimensional δf simulations of beams in the SSC

NASA Astrophysics Data System (ADS)

Koga, J.; Tajima, T.; Machida, S.

1993-12-01

A three dimensional δf strong-strong algorithm has been developed to apply to the study of such effects as space charge and beam-beam interaction phenomena in the Superconducting Super Collider (SSC). The algorithm is obtained from the merging of the particle tracking code Simpsons used for 3 dimensional space charge effects and a δf code. The δf method is used to follow the evolution of the non-gaussian part of the beam distribution. The advantages of this method are twofold. First, the Simpsons code utilizes a realistic accelerator model including synchrotron oscillations and energy ramping in 6 dimensional phase space with electromagnetic fields of the beams calculated using a realistic 3 dimensional field solver. Second, the beams are evolving in the fully self-consistent strong-strong sense with finite particle fluctuation noise is greatly reduced as opposed to the weak-strong models where one beam is fixed.

ClassLess: A Comprehensive Database of Young Stellar Objects

NASA Astrophysics Data System (ADS)

Hillenbrand, Lynne; Baliber, Nairn

2015-01-01

We have designed and constructed a database housing published measurements of Young Stellar Objects (YSOs) within ~1 kpc of the Sun. ClassLess, so called because it includes YSOs in all stages of evolution, is a relational database in which user interaction is conducted via HTML web browsers, queries are performed in scientific language, and all data are linked to the sources of publication. Each star is associated with a cluster (or clusters), and both spatially resolved and unresolved measurements are stored, allowing proper use of data from multiple star systems. With this fully searchable tool, myriad ground- and space-based instruments and surveys across wavelength regimes can be exploited. In addition to primary measurements, the database self consistently calculates and serves higher level data products such as extinction, luminosity, and mass. As a result, searches for young stars with specific physical characteristics can be completed with just a few mouse clicks.

Robustness against non-magnetic impurities in topological superconductors

NASA Astrophysics Data System (ADS)

Nagai, Y.; Ota, Y.; Machida, M.

2014-12-01

We study the robustness against non-magnetic impurities in a three-dimensional topological superconductor, focusing on an effective model (massive Dirac Bogoliubov-de Gennes (BdG) Hamiltonian with s-wave on-site pairing) of CuxBi2Se3 with the parameter set determined by the first-principles calculation. With the use of the self-consistent T- matrix approximation for impurity scattering, we discuss the impurity-concentration dependence of the zero-energy density of states. We show that a single material variable, measuring relativistic effects in the Dirac-BdG Hamiltonian, well characterizes the numerical results. In the nonrelativistic limit, the odd-parity fully-gapped topological superconductivity is fragile against non-magnetic impurities, since this superconductivity can be mapped onto the p-wave superconductivity. On the other hand, in the ultrarelativistic limit, the superconductivity is robust against the non-magnetic impurities, since the effective model has the s-wave superconductivity. We derive the effective Hamiltonian in the both limit.

Doubly self-consistent field theory of grafted polymers under simple shear in steady state

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

Suo, Tongchuan; Whitmore, Mark D., E-mail: mark-whitmore@umanitoba.ca

2014-03-21

We present a generalization of the numerical self-consistent mean-field theory of polymers to the case of grafted polymers under simple shear. The general theoretical framework is presented, and then applied to three different chain models: rods, Gaussian chains, and finitely extensible nonlinear elastic (FENE) chains. The approach is self-consistent at two levels. First, for any flow field, the polymer density profile and effective potential are calculated self-consistently in a manner similar to the usual self-consistent field theory of polymers, except that the calculation is inherently two-dimensional even for a laterally homogeneous system. Second, through the use of a modified Brinkmanmore » equation, the flow field and the polymer profile are made self-consistent with respect to each other. For all chain models, we find that reasonable levels of shear cause the chains to tilt, but it has very little effect on the overall thickness of the polymer layer, causing a small decrease for rods, and an increase of no more than a few percent for the Gaussian and FENE chains. Using the FENE model, we also probe the individual bond lengths, bond correlations, and bond angles along the chains, the effects of the shear on them, and the solvent and bonded stress profiles. We find that the approximations needed within the theory for the Brinkman equation affect the bonded stress, but none of the other quantities.« less

Electric dipole moment of diatomic molecules by configuration interaction. V - Two states of /2/Sigma/+/ symmetry in CN.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

Previous accurate dipole moment calculation techniques are modified to be applicable to higher excited states of symmetry. The self-consistent fields and configuration interactions are calculated for the X(2)Sigma(+) and B(2)Sigma(+) states of CN. Spin hyperfine constants and spin density at the nucleus are considered in the context of one-electron operator properties. The values of the self-consistent field and configuration interaction for the spin density are compared with experimental values for several diatomic molecules.

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set

PubMed Central

2015-01-01

We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for the set of 28 molecules constituting the well-known Thiel’s set, complemented by a series of small molecules representative of the dye chemistry field. We show that Bethe–Salpeter calculations based on a molecular orbital energy spectrum obtained with non-self-consistent G0W0 calculations starting from semilocal DFT functionals dramatically underestimate the transition energies. Starting from the popular PBE0 hybrid functional significantly improves the results even though this leads to an average −0.59 eV redshift compared to reference calculations for Thiel’s set. It is shown, however, that a simple self-consistent scheme at the GW level, with an update of the quasiparticle energies, not only leads to a much better agreement with reference values, but also significantly reduces the impact of the starting DFT functional. On average, the Bethe–Salpeter scheme based on self-consistent GW calculations comes close to the best time-dependent DFT calculations with the PBE0 functional with a 0.98 correlation coefficient and a 0.18 (0.25) eV mean absolute deviation compared to TD-PBE0 (theoretical best estimates) with a tendency to be red-shifted. We also observe that TD-DFT and the standard adiabatic Bethe–Salpeter implementation may differ significantly for states implying a large multiple excitation character. PMID:26207104

Study of impurity effects on CFETR steady-state scenario by self-consistent integrated modeling

NASA Astrophysics Data System (ADS)

Shi, Nan; Chan, Vincent S.; Jian, Xiang; Li, Guoqiang; Chen, Jiale; Gao, Xiang; Shi, Shengyu; Kong, Defeng; Liu, Xiaoju; Mao, Shifeng; Xu, Guoliang

2017-12-01

Impurity effects on fusion performance of China fusion engineering test reactor (CFETR) due to extrinsic seeding are investigated. An integrated 1.5D modeling workflow evolves plasma equilibrium and all transport channels to steady state. The one modeling framework for integrated tasks framework is used to couple the transport solver, MHD equilibrium solver, and source and sink calculations. A self-consistent impurity profile constructed using a steady-state background plasma, which satisfies quasi-neutrality and true steady state, is presented for the first time. Studies are performed based on an optimized fully non-inductive scenario with varying concentrations of Argon (Ar) seeding. It is found that fusion performance improves before dropping off with increasing {{Z}\\text{eff}} , while the confinement remains at high level. Further analysis of transport for these plasmas shows that low-k ion temperature gradient modes dominate the turbulence. The decrease in linear growth rate and resultant fluxes of all channels with increasing {{Z}\\text{eff}} can be traced to impurity profile change by transport. The improvement in confinement levels off at higher {{Z}\\text{eff}} . Over the regime of study there is a competition between the suppressed transport and increasing radiation that leads to a peak in the fusion performance at {{Z}\\text{eff}} (~2.78 for CFETR). Extrinsic impurity seeding to control divertor heat load will need to be optimized around this value for best fusion performance.

Charge and spin diffusion on the metallic side of the metal-insulator transition: A self-consistent approach

NASA Astrophysics Data System (ADS)

Wellens, Thomas; Jalabert, Rodolfo A.

2016-10-01

We develop a self-consistent theory describing the spin and spatial electron diffusion in the impurity band of doped semiconductors under the effect of a weak spin-orbit coupling. The resulting low-temperature spin-relaxation time and diffusion coefficient are calculated within different schemes of the self-consistent framework. The simplest of these schemes qualitatively reproduces previous phenomenological developments, while more elaborate calculations provide corrections that approach the values obtained in numerical simulations. The results are universal for zinc-blende semiconductors with electron conductance in the impurity band, and thus they are able to account for the measured spin-relaxation times of materials with very different physical parameters. From a general point of view, our theory opens a new perspective for describing the hopping dynamics in random quantum networks.

SU-E-I-43: Photoelectric Cross Section Revisited

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

Haga, A; Nakagawa, K; Kotoku, J

2015-06-15

Purpose: The importance of the precision in photoelectric cross-section value increases for recent developed technology such as dual energy computed tomography, in which some reconstruction algorithms require the energy dependence of the photo-absorption in each material composition of human being. In this study, we revisited the photoelectric cross-section calculation by self-consistent relativistic Hartree-Fock (HF) atomic model and compared with that widely distributed as “XCOM database” in National Institute of Standards and Technology, which was evaluated with localdensity approximation for electron-exchange (Fock)z potential. Methods: The photoelectric cross section can be calculated with the electron wave functions in initial atomic state (boundmore » electron) and final continuum state (photoelectron). These electron states were constructed based on the selfconsistent HF calculation, where the repulsive Coulomb potential from the electron charge distribution (Hartree term) and the electron exchange potential with full electromagnetic interaction (Fock term) were included for the electron-electron interaction. The photoelectric cross sections were evaluated for He (Z=2), Be (Z=4), C (Z=6), O (Z=8), and Ne (Z=10) in energy range of 10keV to 1MeV. The Result was compared with XCOM database. Results: The difference of the photoelectric cross section between the present calculation and XCOM database was 8% at a maximum (in 10keV for Be). The agreement tends to be better as the atomic number increases. The contribution from each atomic shell has a considerable discrepancy with XCOM database except for K-shell. However, because the photoelectric cross section arising from K-shell is dominant, the net photoelectric cross section was almost insensitive to the different handling in Fock potential. Conclusion: The photoelectric cross-section program has been developed based on the fully self-consistent relativistic HF atomic model. Due to small effect on the Fock potential for K-shell electrons, the difference from XCOM database was limited: 1% to 8% for low-Z elements in 10keV-1MeV energy ranges. This work was partly supported by the JSPS Core-to-Core Program (No. 23003)« less

Protein Folding and Self-Organized Criticality

NASA Astrophysics Data System (ADS)

Bajracharya, Arun; Murray, Joelle

Proteins are known to fold into tertiary structures that determine their functionality in living organisms. However, the complex dynamics of protein folding and the way they consistently fold into the same structures is not fully understood. Self-organized criticality (SOC) has provided a framework for understanding complex systems in various systems (earthquakes, forest fires, financial markets, and epidemics) through scale invariance and the associated power law behavior. In this research, we use a simple hydrophobic-polar lattice-bound computational model to investigate self-organized criticality as a possible mechanism for generating complexity in protein folding.

Numerical modeling of the coupling of an ICRH antenna with a plasma with self-consistent antenna currents

NASA Astrophysics Data System (ADS)

Pécoul, S.; Heuraux, S.; Koch, R.; Leclert, G.

2002-07-01

A realistic modeling of ICRH antennas requires the knowledge of the antenna currents. The code ICANT determines self-consistently these currents and, as a byproduct, the electrical characteristics of the antenna (radiated power, propagation constants on straps, frequency response, … ). The formalism allows for the description of three-dimensional antenna elements (for instance, finite size thick screen blades). The results obtained for various cases where analytical results are available are discussed. The resonances appearing in the spectrum and the occurrence of unphysical resonant modes are discussed. The capability of this self-consistent method is illustrated by a number of examples, e.g., fully conducting thin or thick screen bars leading to magnetic shielding effects, frequency response and resonances of an end-tuned antenna, field distributions in front of a Tore-Supra type antenna with tilted screen blades.

Can Bose condensation of alpha particles be observed in heavy ion collisions?

NASA Technical Reports Server (NTRS)

Tripathi, Ram K.; Townsend, Lawrence W.

1993-01-01

Using a fully self-consistent quantum statistical model, we demonstrate the possibility of Bose condensation of alpha particles with a concomitant phase transition in heavy ion collisions. Suggestions for the experimental observation of the signature of the onset of this phenomenon are made.

Turbulent MHD transport coefficients - An attempt at self-consistency

NASA Technical Reports Server (NTRS)

Chen, H.; Montgomery, D.

1987-01-01

In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.

Pressure calculation in hybrid particle-field simulations

NASA Astrophysics Data System (ADS)

Milano, Giuseppe; Kawakatsu, Toshihiro

2010-12-01

In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined [J. Chem. Phys. 130, 214106 (2009)], we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

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

Tu, Guangde; Rinkevicius, Zilvinas; Vahtras, Olav

We outline an approach within time-dependent density functional theory that predicts x-ray spectra on an absolute scale. The approach rests on a recent formulation of the resonant-convergent first-order polarization propagator [P. Norman et al., J. Chem. Phys. 123, 194103 (2005)] and corrects for the self-interaction energy of the core orbital. This polarization propagator approach makes it possible to directly calculate the x-ray absorption cross section at a particular frequency without explicitly addressing the excited-state spectrum. The self-interaction correction for the employed density functional accounts for an energy shift of the spectrum, and fully correlated absolute-scale x-ray spectra are thereby obtainedmore » based solely on optimization of the electronic ground state. The procedure is benchmarked against experimental spectra of a set of small organic molecules at the carbon, nitrogen, and oxygen K edges.« less

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

Ellis, D.E.; Gubanov, V.A.; Rosen, A.

The electronic structure of actinide monoxides AcO and dioxides AcO/sub 2/, where Ac = Th, U, Np, Pu, Am, Cm and Bk has been studied by molecular cluster methods based on the first-principles one-electron local density theory. Molecular orbitals for nearest neighbor clusters AcO/sup 10 -//sub 6/ and AcO/sup 12 -//sub 8/ representative of monoxide and dioxide lattices were obtained using non-relativistic spin-restricted and spin-polarized Hartree-Fock-Slater models for the entire series. Fully relativistic Dirac-Slater calculations were performed for ThO, UO and NpO in order to explore magnitude of spin-orbit splittings and level shifts in valence structure. Self-consistent iterations were carriedmore » out for NpO, in which the NpO/sub 6/ cluster was embedded in the molecular field of the solid. Finally, a ''moment polarized'' model which combines both spin-polarization and relativistic effects in a consistent fashion was applied to the NpO system. Covalent mixing of oxygen 2p and Ac 5f orbitals was found to increase rapidly across the actinide series; metal s,p,d covalency was found to be nearly constant. Mulliken atomic population analysis of cluster eigenvectors shows that free-ion crystal field models are unreliable, except for the light actinides. X-ray photoelectron line shapes have been calculated and are found to compare rather well with experimental data on the dioxides.« less

Self-Reconfigurable Robots

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

HENSINGER, DAVID M.; JOHNSTON, GABRIEL A.; HINMAN-SWEENEY, ELAINE M.

2002-10-01

A distributed reconfigurable micro-robotic system is a collection of unlimited numbers of distributed small, homogeneous robots designed to autonomously organize and reorganize in order to achieve mission-specified geometric shapes and functions. This project investigated the design, control, and planning issues for self-configuring and self-organizing robots. In the 2D space a system consisting of two robots was prototyped and successfully displayed automatic docking/undocking to operate dependently or independently. Additional modules were constructed to display the usefulness of a self-configuring system in various situations. In 3D a self-reconfiguring robot system of 4 identical modules was built. Each module connects to its neighborsmore » using rotating actuators. An individual component can move in three dimensions on its neighbors. We have also built a self-reconfiguring robot system consisting of 9-module Crystalline Robot. Each module in this robot is actuated by expansion/contraction. The system is fully distributed, has local communication (to neighbors) capabilities and it has global sensing capabilities.« less

Gradient Theory simulations of pure fluid interfaces using a generalized expression for influence parameters and a Helmholtz energy equation of state for fundamentally consistent two-phase calculations

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

Dahms, Rainer N.

2014-12-31

The fidelity of Gradient Theory simulations depends on the accuracy of saturation properties and influence parameters, and require equations of state (EoS) which exhibit a fundamentally consistent behavior in the two-phase regime. Widely applied multi-parameter EoS, however, are generally invalid inside this region. Hence, they may not be fully suitable for application in concert with Gradient Theory despite their ability to accurately predict saturation properties. The commonly assumed temperature-dependence of pure component influence parameters usually restricts their validity to subcritical temperature regimes. This may distort predictions for general multi-component interfaces where temperatures often exceed the critical temperature of vapor phasemore » components. Then, the calculation of influence parameters is not well defined. In this paper, one of the first studies is presented in which Gradient Theory is combined with a next-generation Helmholtz energy EoS which facilitates fundamentally consistent calculations over the entire two-phase regime. Illustrated on pentafluoroethane as an example, reference simulations using this method are performed. They demonstrate the significance of such high-accuracy and fundamentally consistent calculations for the computation of interfacial properties. These reference simulations are compared to corresponding results from cubic PR EoS, widely-applied in combination with Gradient Theory, and mBWR EoS. The analysis reveals that neither of those two methods succeeds to consistently capture the qualitative distribution of obtained key thermodynamic properties in Gradient Theory. Furthermore, a generalized expression of the pure component influence parameter is presented. This development is informed by its fundamental definition based on the direct correlation function of the homogeneous fluid and by presented high-fidelity simulations of interfacial density profiles. As a result, the new model preserves the accuracy of previous temperature-dependent expressions, remains well-defined at supercritical temperatures, and is fully suitable for calculations of general multi-component two-phase interfaces.« less

Beyond "Hitting the Books"

ERIC Educational Resources Information Center

Entress, Cole; Wagner, Aimee

2014-01-01

Scientists, science teachers, and serious students recognize that success in science classes requires consistent practice--including study at home. Whether balancing chemical equations, calculating angular momentum, or memorizing the steps of cell division, students must review material repeatedly to fully understand new ideas--and must practice…

Interactions between Nanoparticles and Polymer Brushes: Molecular Dynamics Simulations and Self-consistent Field Theory Calculations

NASA Astrophysics Data System (ADS)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

Molecular dynamics simulations and self-consistent field theory calculations are employed to study the interactions between a nanoparticle and a polymer brush at various densities of chains grafted to a plane. Simulations with both implicit and explicit solvent are performed. In either case the nanoparticle is loaded to the brush at a constant velocity. Then a series of simulations are performed to compute the force exerted on the nanoparticle that is fixed at various distances from the grafting plane. The potential of mean force is calculated and compared to the prediction based on a self-consistent field theory. Our simulations show that the explicit solvent leads to effects that are not captured in simulations with implicit solvent, indicating the importance of including explicit solvent in molecular simulations of such systems. Our results also demonstrate an interesting correlation between the force on the nanoparticle and the density profile of the brush. We gratefully acknowledge the support of NVIDIA Corporation with the donation of the Tesla K40 GPU used for this research.

Self-consistent modeling of electron cyclotron resonance ion sources

NASA Astrophysics Data System (ADS)

Girard, A.; Hitz, D.; Melin, G.; Serebrennikov, K.; Lécot, C.

2004-05-01

In order to predict the performances of electron cyclotron resonance ion source (ECRIS), it is necessary to perfectly model the different parts of these sources: (i) magnetic configuration; (ii) plasma characteristics; (iii) extraction system. The magnetic configuration is easily calculated via commercial codes; different codes also simulate the ion extraction, either in two dimension, or even in three dimension (to take into account the shape of the plasma at the extraction influenced by the hexapole). However the characteristics of the plasma are not always mastered. This article describes the self-consistent modeling of ECRIS: we have developed a code which takes into account the most important construction parameters: the size of the plasma (length, diameter), the mirror ratio and axial magnetic profile, whether a biased probe is installed or not. These input parameters are used to feed a self-consistent code, which calculates the characteristics of the plasma: electron density and energy, charge state distribution, plasma potential. The code is briefly described, and some of its most interesting results are presented. Comparisons are made between the calculations and the results obtained experimentally.

Constructing the GW self-energy of a point defect from the perfect crystal and the near neighborhood of the defect

NASA Astrophysics Data System (ADS)

Skachkov, Dmitry; van Schilfgaarde, Mark; Lambrecht, Walter

The full-potential linearized muffin-tin orbital method allows for a real space representation of the GW or quasi-particle self-consistent (QS)GW self-energy ΣR , L ; R' + T , L'. This can be used to construct the self-energy matrix for a point defect system in a large supercell from that of the perfect crystal in the primitive cell and the self-energy of the defect site and its near neighborhood, obtained self-consistently in a smaller supercell. At the interface between both regions we can average the two types of ΣR , L ; R' + T , L' matrix blocks. The result relies on the limited range of the self-energy matrix in real space. It means that we can calculate the quasiparticle energy levels of the defect system at essentially the cost of a DFT calculation and a few QSGW calculations for relatively small systems. The approach presently focuses on quasiparticle energy levels of band structures of the defect system rather than total energies. We will present test results for AsGa\\ in GaAs, ZnGe in ZnGeN2, NO, VO, VZn, and NO - VZn in ZnO. Supported by the US-DOE-BES under Grant No. DE-SC0008933.

Transport characteristics of a ZnMgO/ZnO hetero junction and the effect of temperature and Mg content

NASA Astrophysics Data System (ADS)

Uslu, Salih; Yarar, Zeki

2017-02-01

The Ensemble Monte Carlo method is used to calculate the transport characteristics of two dimensional electron gas (2DEG) at a ZnMgO/ZnO hetero structure. The spontaneous and piezoelectric polarizations are considered and there is no intentional doping in either material. Numerical Schrödinger and Poisson equations are solved self consistently to obtain the scattering rates of various scattering mechanisms. The density of carriers, each energy sub bands, potential profile and corresponding wave functions are obtained from the self consistent calculations. The self consistent sub band wave functions of acoustic and optic phonon scattering and interface roughness scattering are used in Monte Carlo method to obtain transport characteristics at ZnMgO/ZnO junction. Two dimensional electron gas confined to ZnMgO/ZnO hetero structure is studied and the effect of temperature and Mg content are investigated.

High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum

NASA Astrophysics Data System (ADS)

Qu, Chen; Bowman, Joel M.

2018-06-01

We present high-level, coupled-mode calculations of the infrared spectrum of the cyclic formic acid dimer. The calculations make use of full-dimensional, ab initio potential energy and dipole moment surfaces. The potential is a linear least-squares fit to 13 475 CCSD(T)-F12a/haTZ (haTZ means aug-cc-pVTZ basis set for O and C, and cc-pVTZ for H) energies, and the dipole moment surface is a fit to the dipole components, calculated at the MP2/haTZ level of theory. The variables of both fits are all (45) internuclear distances (actually Morse variables). The potential, which is fully permutationally invariant, is the one published recently and the dipole moment surface is newly reported here. Details of the fits, especially the dipole moment, and the database of configurations are given. The infrared spectrum of the dimer is calculated by solving the nuclear Schrödinger equation using a vibrational self-consistent field and virtual-state configuration interaction method, with subsets of the 24 normal modes, up to 15 modes. The calculations indicate strong mode-coupling in the C—H and O—H stretching region of the spectrum. Comparisons are made with experiments and the complexity of the experimental spectrum in the C—H and O—H stretching region is successfully reproduced.

Application of a self-consistent NEGF procedure to study the coherent transport with phase breaking scattering in low dimensional systems

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

Pratap, Surender, E-mail: surender.pratap@pilani.bits-pilani.ac.in; Sarkar, Niladri, E-mail: niladri@pilani.bits-pilani.ac.in

2016-04-13

We have studied Quantum Transport with dephasing in Low Dimensional systems. Here, we apply a self-consistent NEGF procedure to study the transport mechanism in low-dimensional systems with phase breaking scatterers. Under this we have determined the transmission coefficient of a very small Multi-Moded Nanowire which is under a small bias potential of few meV. We have calculated the transmission of this device first with no scatterers. Then we have introduced scatterers in the device and calculated the transmission for the device.

Numerical simulation of MPD thruster flows with anomalous transport

NASA Technical Reports Server (NTRS)

Caldo, Giuliano; Choueiri, Edgar Y.; Kelly, Arnold J.; Jahn, Robert G.

1992-01-01

Anomalous transport effects in an Ar self-field coaxial MPD thruster are presently studied by means of a fully 2D two-fluid numerical code; its calculations are extended to a range of typical operating conditions. An effort is made to compare the spatial distribution of the steady state flow and field properties and thruster power-dissipation values for simulation runs with and without anomalous transport. A conductivity law based on the nonlinear saturation of lower hybrid current-driven instability is used for the calculations. Anomalous-transport simulation runs have indicated that the resistivity in specific areas of the discharge is significantly higher than that calculated in classical runs.

Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

NASA Astrophysics Data System (ADS)

Zeller, R.; Braspenning, P. J.

1982-06-01

The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

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

Liu Kun; Zhao Hongmei; Wang Caixia

Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronicmore » structures at Franck-Condon points, and bond selectivity are discussed.« less

Antiplane shear wave propagation in fiber-reinforced composites.

PubMed

Kim, Jin-Yeon

2003-05-01

A self-consistent method for analyzing antiplane shear wave propagation in two-dimensional inhomogeneous media is presented. For applications in the high-frequency range, the self-consistent condition for the effective medium is solved being supplemented with the theory of quasidynamic effective density. Comparisons with other theoretical calculations and experimental data for fiber-reinforced composites demonstrate the merits of using the present method.

Self-diffusion in compressively strained Ge

NASA Astrophysics Data System (ADS)

Kawamura, Yoko; Uematsu, Masashi; Hoshi, Yusuke; Sawano, Kentarou; Myronov, Maksym; Shiraki, Yasuhiro; Haller, Eugene E.; Itoh, Kohei M.

2011-08-01

Under a compressive biaxial strain of ˜ 0.71%, Ge self-diffusion has been measured using an isotopically controlled Ge single-crystal layer grown on a relaxed Si0.2Ge0.8 virtual substrate. The self-diffusivity is enhanced by the compressive strain and its behavior is fully consistent with a theoretical prediction of a generalized activation volume model of a simple vacancy mediated diffusion, reported by Aziz et al. [Phys. Rev. B 73, 054101 (2006)]. The activation volume of (-0.65±0.21) times the Ge atomic volume quantitatively describes the observed enhancement due to the compressive biaxial strain very well.

Prospective post traumatic stress disorder symptom trajectories in active duty and separated military personnel

DTIC Science & Technology

2017-01-30

the proportion of active duty service members receiving VA care was restricted to zero. This model included all the covariates of the fully adjusted...assessed remained consistent across participants and timepoints. VA care was assessed from self -report, but could not be verified with VA medical...utility of a self -report version of PRIME-MD: the PHQ primary care study. JAMA J. Am. Med. Assoc. 282, 1737e1744. Spitzer, R.L., Williams, J.B

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

DOE PAGES

Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime; ...

2016-08-15

Here, we present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)–derived vertex function (Γ LDA ) andmore » quasiparticle-self-consistent (QS) iterations. We find that Γ LDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G0W0 and QS GWΓ LDA are more accurate for IPs, while G 0W 0Γ LDA and QS GW are best for EAs. For optical excitations, we find that perturbative GW-BSE underestimates the singlet excitation energy, while self-consistent GW-BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G0W0 energies are used for occupied orbitals and G0W0Γ LDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.« less

Excitation spectra of aromatic molecules within a real-space G W -BSE formalism: Role of self-consistency and vertex corrections

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

Hung, Linda; da Jornada, Felipe H.; Souto-Casares, Jaime

Here, we present first-principles calculations on the vertical ionization potentials (IPs), electron affinities (EAs), and singlet excitation energies on an aromatic-molecule test set (benzene, thiophene, 1,2,5-thiadiazole, naphthalene, benzothiazole, and tetrathiafulvalene) within the GW and Bethe-Salpeter equation (BSE) formalisms. Our computational framework, which employs a real-space basis for ground-state and a transition-space basis for excited-state calculations, is well suited for high-accuracy calculations on molecules, as we show by comparing against G0W0 calculations within a plane-wave-basis formalism. We then generalize our framework to test variants of the GW approximation that include a local density approximation (LDA)–derived vertex function (Γ LDA ) andmore » quasiparticle-self-consistent (QS) iterations. We find that Γ LDA and quasiparticle self-consistency shift IPs and EAs by roughly the same magnitude, but with opposite sign for IPs and the same sign for EAs. G0W0 and QS GWΓ LDA are more accurate for IPs, while G 0W 0Γ LDA and QS GW are best for EAs. For optical excitations, we find that perturbative GW-BSE underestimates the singlet excitation energy, while self-consistent GW-BSE results in good agreement with previous best-estimate values for both valence and Rydberg excitations. Finally, our work suggests that a hybrid approach, in which G0W0 energies are used for occupied orbitals and G0W0Γ LDA for unoccupied orbitals, also yields optical excitation energies in good agreement with experiment but at a smaller computational cost.« less

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

DOE PAGES

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...

2017-02-21

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

NASA Astrophysics Data System (ADS)

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

2017-03-01

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

Self-consistent calculation of the Sommerfeld enhancement

DOE PAGES

Blum, Kfir; Sato, Ryosuke; Slatyer, Tracy R.

2016-06-08

A calculation of the Sommerfeld enhancement is presented and applied to the problem of s-wave non-relativistic dark matter annihilation. The difference from previous computations in the literature is that the effect of the underlying short-range scattering process is consistently included together with the long-range force in the effective QM Schrödinger problem. Our procedure satisfies partial-wave unitarity where previous calculations fail. We provide analytic results for some potentials of phenomenological relevance.

Self-assembled three-dimensional and compressible interdigitated thin-film supercapacitors and batteries

PubMed Central

Nyström, Gustav; Marais, Andrew; Karabulut, Erdem; Wågberg, Lars; Cui, Yi; Hamedi, Mahiar M.

2015-01-01

Traditional thin-film energy-storage devices consist of stacked layers of active films on two-dimensional substrates and do not exploit the third dimension. Fully three-dimensional thin-film devices would allow energy storage in bulk materials with arbitrary form factors and with mechanical properties unique to bulk materials such as compressibility. Here we show three-dimensional energy-storage devices based on layer-by-layer self-assembly of interdigitated thin films on the surface of an open-cell aerogel substrate. We demonstrate a reversibly compressible three-dimensional supercapacitor with carbon nanotube electrodes and a three-dimensional hybrid battery with a copper hexacyanoferrate ion intercalating cathode and a carbon nanotube anode. The three-dimensional supercapacitor shows stable operation over 400 cycles with a capacitance of 25 F g−1 and is fully functional even at compressions up to 75%. Our results demonstrate that layer-by-layer self-assembly inside aerogels is a rapid, precise and scalable route for building high-surface-area 3D thin-film devices. PMID:26021485

Career pathfinders: a qualitative study of career development.

PubMed

Beutell, Icholas J; O'Hare, Marianne M

2006-04-01

This paper examined the perceptions of career path and issues of MBA students in response to Lore's The Pathfinder, a comprehensive career-planning model. Using internet discussion boards, an interactive dialogue was mentioned by participants in response to the components of Lore's model. The sample consisted of 50 fully employed MBA students enrolled in a course on self-assessment and career planning. A total of 1,781 separate postings were made and analyzed, using inductive analysis derived from discussion threads based on Lore's categories: comments on Lore's Pathfinder model, living a life you love (what's the holdup, career fantasies, work and family issues, and career selection), how to get there from here (commitment and future from the present), and designing your future career. Findings indicated several interesting trends in the career planning of current MBA students, particularly the importance of self or self-reflective observations in real time as students who are also fully employed formulate career plans. Implications for psychologists and career counselors, career development models, and suggestions for research are presented.

Design and Impacts of Land-Biogenic-Atmosphere Coupling in the NASA-Unified WRF (NU-WRF) Modeling System

NASA Technical Reports Server (NTRS)

Tan, Qian; Santanello, Joseph A., Jr.; Zhou, Shujia; Tao, Zhining; Peters-Lidard, Christa d.; Chn, Mian

2011-01-01

Land-Atmosphere coupling is typically designed and implemented independently for physical (e.g. water and energy) and chemical (e.g. biogenic emissions and surface depositions)-based models and applications. Differences in scale, data requirements, and physics thus limit the ability of Earth System models to be fully coupled in a consistent manner. In order for the physical-chemical-biological coupling to be complete, treatment of the land in terms of surface classification, condition, fluxes, and emissions must be considered simultaneously and coherently across all components. In this study, we investigate a coupling strategy for the NASA-Unified Weather Research and Forecasting (NU-WRF) model that incorporates the traditionally disparate fluxes of water and energy through NASA's LIS (Land Information System) and biogenic emissions through BEIS (Biogenic Emissions Inventory System) and MEGAN (Model of Emissions of Gases and Aerosols from Nature) into the atmosphere. In doing so, inconsistencies across model inputs and parameter data are resolved such that the emissions from a particular plant species are consistent with the heat and moisture fluxes calculated for that land cover type. In turn, the response of the atmospheric turbulence and mixing in the planetary boundary layer (PBL) acts on the identical surface type, fluxes, and emissions for each. In addition, the coupling of dust emission within the NU-WRF system is performed in order to ensure consistency and to maximize the benefit of high-resolution land representation in LIS. The impacts of those self-consistent components on' the simulation of atmospheric aerosols are then evaluated through the WRF-Chem-GOCART (Goddard Chemistry Aerosol Radiation and Transport) model. Overall, this ambitious project highlights the current difficulties and future potential of fully coupled. components. in Earth System models, and underscores the importance of the iLEAPS community in supporting improved knowledge of processes and innovative approaches for models and observations.

Compton scattering collision module for OSIRIS

NASA Astrophysics Data System (ADS)

Del Gaudio, Fabrizio; Grismayer, Thomas; Fonseca, Ricardo; Silva, Luís

2017-10-01

Compton scattering plays a fundamental role in a variety of different astrophysical environments, such as at the gaps of pulsars and the stagnation surface of black holes. In these scenarios, Compton scattering is coupled with self-consistent mechanisms such as pair cascades. We present the implementation of a novel module, embedded in the self-consistent framework of the PIC code OSIRIS 4.0, capable of simulating Compton scattering from first principles and that is fully integrated with the self-consistent plasma dynamics. The algorithm accounts for the stochastic nature of Compton scattering reproducing without approximations the exchange of energy between photons and unbound charged species. We present benchmarks of the code against the analytical results of Blumenthal et al. and the numerical solution of the linear Kompaneets equation and good agreement is found between the simulations and the theoretical models. This work is supported by the European Research Council Grant (ERC- 2015-AdG 695088) and the Fundao para a Céncia e Tecnologia (Bolsa de Investigao PD/BD/114323/2016).

A self-consistent first-principle based approach to model carrier mobility in organic materials

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

Meded, Velimir; Friederich, Pascal; Symalla, Franz

2015-12-31

Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using amore » fully self-consistent embedding approach to compute the electronic structure parameters, which are then used in an analytic expression for the carrier mobility. We apply this strategy to compute the carrier mobility for a set of widely studied molecules and obtain good agreement between experiment and theory varying over several orders of magnitude in the mobility without any freely adjustable parameters. The work focuses on the quantum mechanical step of the multi-scale workflow, explains the concept along with the recently published workflow optimization, which combines density functional with semi-empirical tight binding approaches. This is followed by discussion on the analytic formula and its agreement with established percolation fits as well as kinetic Monte Carlo numerical approaches. Finally, we skatch an unified multi-disciplinary approach that integrates materials science simulation and high performance computing, developed within EU project MMM@HPC.« less

A theoretical study of bond selective photochemistry in CH2BrI

NASA Astrophysics Data System (ADS)

Liu, Kun; Zhao, Hongmei; Wang, Caixia; Zhang, Aihua; Ma, Siyu; Li, Zonghe

2005-01-01

Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator strengths of these low-lying excited states, bond selectivity is predicted. Subsequently, the minimum energy paths of the first excited singlet state and the third excited state for the dissociation reactions were calculated using the complete active space self-consistent field method with 3-21g** basis set. Good agreement is found between the calculations and experimental data. The relationships of excitations, the electronic structures at Franck-Condon points, and bond selectivity are discussed.

Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theory.

PubMed

Pfeiffer, Florian; Rauhut, Guntram

2011-10-13

Accurate anharmonic frequencies are provided for molecules of current research, i.e., diazirines, diazomethane, the corresponding fluorinated and deuterated compounds, their dioxygen analogs, and others. Vibrational-state energies were obtained from state-specific vibrational multiconfiguration self-consistent field theory (VMCSCF) based on multilevel potential energy surfaces (PES) generated from explicitly correlated coupled cluster, CCSD(T)-F12a, and double-hybrid density functional calculations, B2PLYP. To accelerate the vibrational structure calculations, a configuration selection scheme as well as a polynomial representation of the PES have been exploited. Because experimental data are scarce for these systems, many calculated frequencies of this study are predictions and may guide experiments to come.

Integral processing in beyond-Hartree-Fock calculations

NASA Technical Reports Server (NTRS)

Taylor, P. R.

1986-01-01

The increasing rate at which improvements in processing capacity outstrip improvements in input/output performance of large computers has led to recent attempts to bypass generation of a disk-based integral file. The direct self-consistent field (SCF) method of Almlof and co-workers represents a very successful implementation of this approach. This paper is concerned with the extension of this general approach to configuration interaction (CI) and multiconfiguration-self-consistent field (MCSCF) calculations. After a discussion of the particular types of molecular orbital (MO) integrals for which -- at least for most current generation machines -- disk-based storage seems unavoidable, it is shown how all the necessary integrals can be obtained as matrix elements of Coulomb and exchange operators that can be calculated using a direct approach. Computational implementations of such a scheme are discussed.

Theoretical research program to study chemical reactions in AOTV bow shock tubes

NASA Technical Reports Server (NTRS)

Taylor, P.

1986-01-01

Progress in the development of computational methods for the characterization of chemical reactions in aerobraking orbit transfer vehicle (AOTV) propulsive flows is reported. Two main areas of code development were undertaken: (1) the implementation of CASSCF (complete active space self-consistent field) and SCF (self-consistent field) analytical first derivatives on the CRAY X-MP; and (2) the installation of the complete set of electronic structure codes on the CRAY 2. In the area of application calculations the main effort was devoted to performing full configuration-interaction calculations and using these results to benchmark other methods. Preprints describing some of the systems studied are included.

Self-Consistent Superthermal Electron Effects on Plasmaspheric Refilling

NASA Technical Reports Server (NTRS)

Liemohn, M. W.; Khazanov, G. V.; Moore, T. E.; Guiter, S. M.

1997-01-01

The effects of self-consistently including superthermal electrons in the definition of the ambipolar electric field are investigated for the case of plasmaspheric refilling after a geomagnetic storm. By using the total electron population in the hydrodynamic equations, a method for incorporating superthermal electron parameters in the electric field and electron temperature calculation is developed. Also, the ambipolar electric field is included in the kinetic equation for the superthermal electrons through a change of variables using the total energy and the first adiabatic invariant. Calculations based on these changes are performed by coupling time-dependent models of the thermal plasma and superthermal electrons. Results from this treatment of the electric field and the self-consistent development of the solution are discussed in detail. Specifically, there is a decreased thermal electron density in the plasmasphere during the first few minutes of refilling, a slightly accelerated proton shock front, and a decreased superthermal electron flux due to the deceleration by the electric field. The timescales of plasmaspheric refilling are discussed and determined to be somewhat shorter than previously calculated for the thermal plasma and superthermal electron population due to the effects of the field-aligned potential.

Shingle 2.0: generalising self-consistent and automated domain discretisation for multi-scale geophysical models

NASA Astrophysics Data System (ADS)

Candy, Adam S.; Pietrzak, Julie D.

2018-01-01

The approaches taken to describe and develop spatial discretisations of the domains required for geophysical simulation models are commonly ad hoc, model- or application-specific, and under-documented. This is particularly acute for simulation models that are flexible in their use of multi-scale, anisotropic, fully unstructured meshes where a relatively large number of heterogeneous parameters are required to constrain their full description. As a consequence, it can be difficult to reproduce simulations, to ensure a provenance in model data handling and initialisation, and a challenge to conduct model intercomparisons rigorously. This paper takes a novel approach to spatial discretisation, considering it much like a numerical simulation model problem of its own. It introduces a generalised, extensible, self-documenting approach to carefully describe, and necessarily fully, the constraints over the heterogeneous parameter space that determine how a domain is spatially discretised. This additionally provides a method to accurately record these constraints, using high-level natural language based abstractions that enable full accounts of provenance, sharing, and distribution. Together with this description, a generalised consistent approach to unstructured mesh generation for geophysical models is developed that is automated, robust and repeatable, quick-to-draft, rigorously verified, and consistent with the source data throughout. This interprets the description above to execute a self-consistent spatial discretisation process, which is automatically validated to expected discrete characteristics and metrics. Library code, verification tests, and examples available in the repository at https://github.com/shingleproject/Shingle. Further details of the project presented at http://shingleproject.org.

Thermodynamic calculations of oxygen self-diffusion in mixed-oxide nuclear fuels

DOE PAGES

Parfitt, David C.; Cooper, Michael William; Rushton, Michael J.D.; ...

2016-07-29

Mixed-oxide fuels containing uranium with thorium and/or plutonium may play an important part in future nuclear fuel cycles. There are, however, significantly less data available for these materials than conventional uranium dioxide fuel. In the present study, we employ molecular dynamics calculations to simulate the elastic properties and thermal expansivity of a range of mixed oxide compositions. These are then used to support equations of state and oxygen self-diffusion models to provide a self-consistent prediction of the behaviour of these mixed oxide fuels at arbitrary compositions.

Reliability and Validity Tests of Singelis's Self-Construal Scale (1994).

ERIC Educational Resources Information Center

Wang, Qi

Two studies focused on the reliability and validity of T.M. Singelis's 24-item Self-Construal Scale (SCS) (1994). In the first study, Cronbach alphas were calculated to assess the internal consistency of the reliability of the two subscales that were supposed to measure individuals' independent and interdependent self construals. The sample was…

Self-consistent conversion of a viscous fluid to particles

NASA Astrophysics Data System (ADS)

Molnar, Denes; Wolff, Zack

2017-02-01

Comparison of hydrodynamic and "hybrid" hydrodynamics+transport calculations with heavy-ion data inevitably requires the conversion of the fluid to particles. For dissipative fluids the conversion is ambiguous without additional theory input complementing hydrodynamics. We obtain self-consistent shear viscous phase-space corrections from linearized Boltzmann transport theory for a gas of hadrons. These corrections depend on the particle species, and incorporating them in Cooper-Frye freeze-out affects identified particle observables. For example, with additive quark model cross sections, proton elliptic flow is larger than pion elliptic flow at moderately high pT in Au+Au collisions at the BNL Relativistic Heavy Ion Collider. This is in contrast to Cooper-Frye freeze-out with the commonly used "democratic Grad" ansatz that assumes no species dependence. Various analytic and numerical results are also presented for massless and massive two-component mixtures to better elucidate how species dependence arises. For convenient inclusion in pure hydrodynamic and hybrid calculations, Appendix G contains self-consistent viscous corrections for each species both in tabulated and parametrized form.

Constraining the surface properties of effective Skyrme interactions

NASA Astrophysics Data System (ADS)

Jodon, R.; Bender, M.; Bennaceur, K.; Meyer, J.

2016-08-01

Background: Deformation energy surfaces map how the total binding energy of a nuclear system depends on the geometrical properties of intrinsic configurations, thereby providing a powerful tool to interpret nuclear spectroscopy and large-amplitude collective-motion phenomena such as fission. The global behavior of the deformation energy is known to be directly connected to the surface properties of the effective interaction used for its calculation. Purpose: The precise control of surface properties during the parameter adjustment of an effective interaction is key to obtain a reliable and predictive description of nuclear properties. The most relevant indicator is the surface-energy coefficient asurf. There are several possibilities for its definition and estimation, which are not fully equivalent and require a computational effort that can differ by orders of magnitude. The purpose of this study is threefold: first, to identify a scheme for the determination of asurf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze the correlation between values for asurf and the characteristic energies of the fission barrier of 240Pu; and third, to lay out an efficient and robust procedure for how the deformation properties of the Skyrme energy density functional (EDF) can be constrained during the parameter fit. Methods: There are several frequently used possibilities to define and calculate the surface energy coefficient asurf of effective interactions built for the purpose of self-consistent mean-field calculations. The most direct access is provided by the model system of semi-infinite nuclear matter, but asurf can also be extracted from the systematics of binding energies of finite nuclei. Calculations can be carried out either self-consistently [Hartree-Fock (HF)], which incorporates quantal shell effects, or in one of the semiclassical extended Thomas-Fermi (ETF) or modified Thomas-Fermi (MTF) approximations. The latter is of particular interest because it provides asurf as a numerical integral without the need to solve self-consistent equations. Results for semi-infinite nuclear matter obtained with the HF, ETF, and MTF methods will be compared with one another and with asurf, as deduced from ETF calculations of very heavy fictitious nuclei. Results: The surface energy coefficient of 76 parametrizations of the Skyrme EDF have been calculated. Values obtained with the HF, ETF, and MTF methods are not identical, but differ by fairly constant systematic offsets. By contrast, extracting asurf from the binding energy of semi-infinite matter or of very large nuclei within the same method gives the same result within the numerical uncertainties. Conclusions: Despite having some drawbacks compared to the other methods studied here, the MTF approach provides sufficiently precise values for asurf such that it can be used as a very robust constraint on surface properties during a parameter fit at negligible additional cost. While the excitation energy of superdeformed states and the height of fission barriers is obviously strongly correlated to asurf, the presence of shell effects prevents a one-to-one correspondence between them. As in addition the value of asurf providing realistic fission barriers depends on the choices made for corrections for spurious motion, its "best value" (within a given scheme to calculate it) depends on the fit protocol. Through the construction of a series of eight parametrizations SLy5s1-SLy5s8 of the standard Skyrme EDF with systematically varied asurf value, it is shown how to arrive at a fit with realistic deformation properties.

Self-enhancement among high-exposure survivors of the September 11th terrorist attack: resilience or social maladjustment?

PubMed

Bonanno, George A; Rennicke, Courtney; Dekel, Sharon

2005-06-01

The authors examined self-enhancing bias as a predictor of adjustment among individuals in or near the World Trade Center during the September 11, 2001, terrorist attacks. Resilience was defined from categorical and continuous analyses of both participant self-report and friend and relative ratings of adjustment. Self-enhancement was associated with a resilient outcome, ratings of better adjustment prior to September 11th, greater positive affect, and reduced perceptions of social constraints. Additional analyses indicated that self-enhancers' reduced symptom levels were fully mediated by their low perceived social constraints. However, consistent with previous evidence suggesting a social cost to self-enhancement, at 18 months post-September 11th, self-enhancers' friends and relatives also rated them as decreasing in social adjustment and as being less honest.

Self-consistent electrostatic potential due to trapped plasma in the magnetosphere

NASA Technical Reports Server (NTRS)

Miller, Ronald H.; Khazanov, George V.

1993-01-01

A steady state solution for the self-consistent electrostatic potential due to a plasma confined in a magnetic flux tube is considered. A steady state distribution function is constructed for the trapped particles from the constants of the motion, in the absence of waves and collisions. Using Liouville's theorem, the particle density along the geomagnetic field is determined and found to depend on the local magnetic field, self-consistent electric potential, and the equatorial plasma distribution function. A hot anisotropic magnetospheric plasma in steady state is modeled by a bi-Maxwellian at the equator. The self-consistent electric potential along the magnetic field is calculated assuming quasineutrality, and the potential drop is found to be approximately equal to the average kinetic energy of the equatorially trapped plasma. The potential is compared with that obtained by Alfven and Faelthammar (1963).

New Heating Mechanism of Asteroids in Protoplanetary Disks

NASA Astrophysics Data System (ADS)

Menzel, Raymond L.; Roberge, W. G.

2013-10-01

Heating of asteroids in the early solar system has been mainly attributed to two mechanisms: the decay of short-lived radionuclides and the unipolar induction mechanism originally proposed in a classic series of papers by Sonett and collaborators. As originally conceived, unipolar induction heating is the result of the dissipation of current inside the body driven by a “motional electric field”, which appears in the asteroid’s reference frame when it is immersed in a fully-ionized, magnetized T-Tauri solar wind. However we point out a subtle conceptual error in the way that the electric field is calculated. Strictly speaking, the motional electric field used by Sonett et al. is the electric field in the free-streaming plasma far from the asteroid. For realistic assumptions about the plasma density in protoplanetary disks, the interaction between the plasma and asteroid cause the formation of a shear layer, in which the motional electric field decreases and even vanishes at the asteroid surface. We reexamine and improve the induction heating mechanism by: (1) correcting this conceptual error by using non-ideal multifluid MHD to self consistently calculate the velocity, magnetic, and electric fields in and around the shear layer; and (2) considering more realistic environments and scenarios that are consistent with current theories about protoplanetary disks. We present solutions for two highly idealized flows, which demonstrate that the electric field inside the asteroid is actually produced by magnetic field gradients in the shear layer, and can either vanish or be comparable to the fields predicted by Sonett et al. depending on the flow geometry. We term this new mechanism “electrodynamic heating”, calculate its possible upper limits, and compare them to heating generated by the decay of short-lived radionuclides.

Calculation of a coaxial microwave torch

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

Gritsinin, S. I.; Kossyi, I. A.; Kulumbaev, E. B.

2006-10-15

Parameters of an equilibrium microwave discharge in an atmospheric-pressure argon flow in a coaxial waveguide with a truncated inner electrode are calculated numerically by using a self-consistent two-dimensional MHD model. The results obtained agree satisfactorily with the experimental data.

Active and Passive 3D Vector Radiative Transfer with Preferentially-Aligned Ice Particles

NASA Astrophysics Data System (ADS)

Adams, I. S.; Munchak, S. J.; Pelissier, C.; Kuo, K. S.; Heymsfield, G. M.

2017-12-01

To support the observation of clouds and precipitation using combinations of radars and radiometers, a forward model capable of representing diverse sensing geometries for active and passive instruments is necessary for correctly interpreting and consistently combining multi-sensor measurements from ground-based, airborne, and spaceborne platforms. As such, the Atmospheric Radiative Transfer Simulator (ARTS) uses Monte Carlo integration to produce radar reflectivities and radiometric brightness temperatures for three-dimensional cloud and precipitation input fields. This radiative transfer framework is capable of efficiently sampling Gaussian antenna beams and fully accounting for multiple scattering. By relying on common ray-tracing tools, gaseous absorption models, and scattering properties, the model reproduces accurate and consistent radar and radiometer observables. While such a framework is an important component for simulating remote sensing observables, the key driver for self-consistent radiative transfer calculations of clouds and precipitation is scattering data. Research over the past decade has demonstrated that spheroidal models of frozen hydrometeors cannot accurately reproduce all necessary scattering properties at all desired frequencies. The discrete dipole approximation offers flexibility in calculating scattering for arbitrary particle geometries, but at great computational expense. When considering scattering for certain pristine ice particles, the Extended Boundary Condition Method, or T-Matrix, is much more computationally efficient; however, convergence for T-Matrix calculations fails at large size parameters and high aspect ratios. To address these deficiencies, we implemented the Invariant Imbedding T-Matrix Method (IITM). A brief overview of ARTS and IITM will be given, including details for handling preferentially-aligned hydrometeors. Examples highlighting the performance of the model for simulating space-based and airborne measurements will be offered, and some case studies showing the response to particle type and orientation will be presented. Simulations of polarized radar (Z, LDR, ZDR) and radiometer (Stokes I and Q) quantities will be used to demonstrate the capabilities of the model.

Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems

NASA Astrophysics Data System (ADS)

Zhou, Yuzhi; Wang, Han; Liu, Yu; Gao, Xingyu; Song, Haifeng

2018-03-01

The Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional theory calculations. However, a question still remains regarding its applicability to the inhomogeneous systems. We develop a modified Kerker preconditioning scheme which captures the long-range screening behavior of inhomogeneous systems and thus improves the SCF convergence. The effectiveness and efficiency is shown by the tests on long-z slabs of metals, insulators, and metal-insulator contacts. For situations without a priori knowledge of the system, we design the a posteriori indicator to monitor if the preconditioner has suppressed charge sloshing during the iterations. Based on the a posteriori indicator, we demonstrate two schemes of the self-adaptive configuration for the SCF iteration.

Two dimensional model for coherent synchrotron radiation

NASA Astrophysics Data System (ADS)

Huang, Chengkun; Kwan, Thomas J. T.; Carlsten, Bruce E.

2013-01-01

Understanding coherent synchrotron radiation (CSR) effects in a bunch compressor requires an accurate model accounting for the realistic beam shape and parameters. We extend the well-known 1D CSR analytic model into two dimensions and develop a simple numerical model based on the Liénard-Wiechert formula for the CSR field of a coasting beam. This CSR numerical model includes the 2D spatial dependence of the field in the bending plane and is accurate for arbitrary beam energy. It also removes the singularity in the space charge field calculation present in a 1D model. Good agreement is obtained with 1D CSR analytic result for free electron laser (FEL) related beam parameters but it can also give a more accurate result for low-energy/large spot size beams and off-axis/transient fields. This 2D CSR model can be used for understanding the limitation of various 1D models and for benchmarking fully electromagnetic multidimensional particle-in-cell simulations for self-consistent CSR modeling.

Deformation-induced splitting of the isoscalar E 0 giant resonance: Skyrme random-phase-approximation analysis

NASA Astrophysics Data System (ADS)

Kvasil, J.; Nesterenko, V. O.; Repko, A.; Kleinig, W.; Reinhard, P.-G.

2016-12-01

The deformation-induced splitting of isoscalar giant monopole resonance (ISGMR) is systematically analyzed in a wide range of masses covering medium, rare-earth, actinide, and superheavy axial deformed nuclei. The study is performed within the fully self-consistent quasiparticle random-phase-approximation method based on the Skyrme functional. Two Skyrme forces, one with a large (SV-bas) and one with a small (SkP) nuclear incompressibility, are considered. The calculations confirm earlier results that, because of the deformation-induced E 0 -E 2 coupling, the isoscalar E 0 resonance attains a double-peak structure and significant energy upshift. Our results are compared with available analytic estimations. Unlike earlier studies, we get a smaller energy difference between the lower and upper peaks and thus a stronger E 0 -E 2 coupling. This in turn results in more pumping of E 0 strength into the lower peak and more pronounced splitting of ISGMR. We also discuss widths of the peaks and their negligible correlation with deformation.

Particle simulation of plasmas on the massively parallel processor

NASA Technical Reports Server (NTRS)

Gledhill, I. M. A.; Storey, L. R. O.

1987-01-01

Particle simulations, in which collective phenomena in plasmas are studied by following the self consistent motions of many discrete particles, involve several highly repetitive sets of calculations that are readily adaptable to SIMD parallel processing. A fully electromagnetic, relativistic plasma simulation for the massively parallel processor is described. The particle motions are followed in 2 1/2 dimensions on a 128 x 128 grid, with periodic boundary conditions. The two dimensional simulation space is mapped directly onto the processor network; a Fast Fourier Transform is used to solve the field equations. Particle data are stored according to an Eulerian scheme, i.e., the information associated with each particle is moved from one local memory to another as the particle moves across the spatial grid. The method is applied to the study of the nonlinear development of the whistler instability in a magnetospheric plasma model, with an anisotropic electron temperature. The wave distribution function is included as a new diagnostic to allow simulation results to be compared with satellite observations.

Torque generation mechanism of ATP synthase

NASA Astrophysics Data System (ADS)

Miller, John; Maric, Sladjana; Scoppa, M.; Cheung, M.

2010-03-01

ATP synthase is a rotary motor that produces adenosine triphosphate (ATP), the chemical currency of life. Our proposed electric field driven torque (EFT) model of FoF1-ATP synthase describes how torque, which scales with the number of c-ring proton binding sites, is generated by the proton motive force (pmf) across the mitochondrial inner membrane. When Fo is coupled to F1, the model predicts a critical pmf to drive ATP production. In order to fully understand how the electric field resulting from the pmf drives the c-ring to rotate, it is important to examine the charge distributions in the protonated c-ring and a-subunit containing the proton channels. Our calculations use a self-consistent field approach based on a refinement of reported structural data. The results reveal changes in pKa for key residues on the a-subunit and c-ring, as well as titration curves and protonation state energy diagrams. Health implications will be briefly discussed.

Status and future of the 3D MAFIA group of codes

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

Ebeling, F.; Klatt, R.; Krawzcyk, F.

1988-12-01

The group of fully three dimensional computer codes for solving Maxwell's equations for a wide range of applications, MAFIA, is already well established. Extensive comparisons with measurements have demonstrated the accuracy of the computations. A large numer of components have been designed for accelerators, such as kicker magnets, non cyclindrical cavities, ferrite loaded cavities, vacuum chambers with slots and transitions, etc. The latest additions to the system include a new static solver that can calculate 3D magneto- and electrostatic fields, and a self consistent version of the 2D-BCI that solves the field equations and the equations of motion in parallel.more » Work on new eddy current modules has started, which will allow treatment of laminated and/or solid iron cores excited by low frequency currents. Based on our experience with the present releases 1 and 2, we have started a complete revision of the whole user interface and data structure, which will make the codes even more user-friendly and flexible.« less

Gas-dynamic model and experimental study of the plasma properties in the Earth's magnetosheath

NASA Astrophysics Data System (ADS)

Dobreva, Polya; Zastenker, Georgy; Kartalev, Monio; Borodkova, Natalia

2016-07-01

This paper uses numerical self-consistent model to investigate the boundaries and structures in the Earth's magnetosheath. The model is developed to represent the interaction between the regions of the magnetosheath and magnetosphere. In the magnetosheath, the gas-dynamic approach is used for the description of the solar wind flow. The magnetosphere module is based on the modified Tsyganenko magnetic field model, where the magnetopause currents are calculated self-consistently. The magnetosheath boundaries are determined from the boundary conditions. WIND and ACE data are used as a solar wind monitor. The model calculations are compared with real satellite measurements of the boundary positions. The plasma parameters behavior in the magnetosheath is also discussed.

The argon nuclear quadrupole moments

NASA Astrophysics Data System (ADS)

Sundholm, Dage; Pyykkö, Pekka

2018-07-01

New standard values -116(2) mb and 76(3) mb are suggested for the nuclear quadrupole moments (Q) of the 39Ar and 37Ar nuclei, respectively. The Q values were obtained by combining optical measurements of the quadrupole coupling constant (B or eqQ/h) of the 3s23p54s[3/2]2 (3Po) and 3s23p54p[5/2]3 (3De) states of argon with large scale numerical complete active space self-consistent field and restricted active space self-consistent field calculations of the electric field gradient at the nucleus (q) using the LUCAS code, which is a finite-element based multiconfiguration Hartree-Fock program for atomic structure calculations.

Development of a real-time simulation tool towards self-consistent scenario of plasma start-up and sustainment on helical fusion reactor FFHR-d1

NASA Astrophysics Data System (ADS)

Goto, T.; Miyazawa, J.; Sakamoto, R.; Suzuki, Y.; Suzuki, C.; Seki, R.; Satake, S.; Huang, B.; Nunami, M.; Yokoyama, M.; Sagara, A.; the FFHR Design Group

2017-06-01

This study closely investigates the plasma operation scenario for the LHD-type helical reactor FFHR-d1 in view of MHD equilibrium/stability, neoclassical transport, alpha energy loss and impurity effect. In 1D calculation code that reproduces the typical pellet discharges in LHD experiments, we identify a self-consistent solution of the plasma operation scenario which achieves steady-state sustainment of the burning plasma with a fusion gain of Q ~ 10 was found within the operation regime that has been already confirmed in LHD experiment. The developed calculation tool enables systematic analysis of the operation regime in real time.

Quiet Ego, Self-Regulatory Skills, and Perceived Stress in College Students.

PubMed

Wayment, Heidi A; Cavolo, Keragan

2018-04-13

Examine the unique contributions of self-control and grit subscales (perseverance, interest consistency) as potential mediators of the relationship between quiet ego characteristics and less perceived stress in college students. Data from 1117 college students were collected between October, 2015 and May, 2016. The sample was split randomly into exploratory and confirmatory samples. Multiple mediator models were tested with PROCESS module (SPSS v. 24) in both samples. Hypotheses were largely confirmed with self-control fully mediating the link between quiet ego and perceived stress in both samples. Although many self-regulatory constructs may argue for their positive impact on college student outcomes, interventions that strengthen self-control, and not grit, may be most promising to reduce perceived stress. Further, interventions to strengthen quiet ego characteristics may be beneficial for strengthening self-control in college students.

Self-consistent models for Coulomb heated X-ray pulsar atmospheres

NASA Technical Reports Server (NTRS)

Harding, A.; Meszaros, S. P.; Kirk, J.; Galloway, D.

1983-01-01

Calculations of accreting magnetized neutron star atmospheres heated by the gradual deceleration of protons via Coulomb collisions are presented. Self consistent determinations of the temperature and density structure for different accretion rates are made by assuming hydrostatic equilibrium and energy balance, coupled with radiative transfer. The full radiative transfer in two polarizations, using magnetic cross sections but with cyclotron resonance effects treated approximately, is carried out in the inhomogeneous atmospheres.

The structure and spectrum of the accretion shock in the atmospheres of young stars

NASA Astrophysics Data System (ADS)

Dodin, Alexandr

2018-04-01

The structure and spectrum of the accretion shock have been self-consistently simulated for a wide range of parameters typical for Classical T Tauri Stars (CTTS). Radiative cooling of the shocked gas was calculated, taking into account the self-absorption and non-equilibrium (time-dependent) effects in the level populations. These effects modify the standard cooling curve for an optically thin plasma in coronal equilibrium, however the shape of high-temperature (T > 3 × 105 K) part of the curve remains unchanged. The applied methods allow us to smoothly describe the transition from the cooling flow to the hydrostatic stellar atmosphere. Thanks to this approach, it has been found that the narrow component of He II lines is formed predominantly in the irradiated stationary atmosphere (hotspot), i.e. at velocities of the settling gas <2 km s-1. The structure of the pre-shock region is calculated simultaneously with the heated atmosphere. The simulation shows that the pre-shock gas produces a noticeable emission component in He II lines and practically does not manifest itself in He I lines (λλ 5876, 10830 Å). The ultraviolet spectrum of the hotspot is distorted by the pre-shock gas, namely numerous red-shifted emission and absorption lines overlap each other forming a pseudo-continuum. The spectrum of the accretion region at high pre-shock densities ˜1014 cm-3 is fully formed in the in-falling gas and can be qualitatively described as a spectrum of a star with an effective temperature derived from the Stefan-Boltzmann law via the full energy flux.

Motivational Regulatory Styles of Graduate Students Enrolled in Online Prescribed and Elective Courses

ERIC Educational Resources Information Center

Wasmanski, Stephanie Lynn

2018-01-01

The purpose of this study was to explore the regulatory styles, as identified in Ryan and Deci's Self-Determination Theory, of graduate students enrolled in prescribed and elective courses, in a fully online Master of Education degree program. A sample consisting of 53 participants, enrolled in a master's degree program in education at a state…

Bose condensation of nuclei in heavy ion collisions

NASA Technical Reports Server (NTRS)

Tripathi, Ram K.; Townsend, Lawrence W.

1994-01-01

Using a fully self-consistent quantum statistical model, we demonstrate the possibility of Bose condensation of nuclei in heavy ion collisions. The most favorable conditions of high densities and low temperatures are usually associated with astrophysical processes and may be difficult to achieve in heavy ion collisions. Nonetheless, some suggestions for the possible experimental verification of the existence of this phenomenon are made.

A Galilean Invariant Explicit Algebraic Reynolds Stress Model for Curved Flows

NASA Technical Reports Server (NTRS)

Girimaji, Sharath

1996-01-01

A Galilean invariant weak-equilbrium hypothesis that is sensitive to streamline curvature is proposed. The hypothesis leads to an algebraic Reynolds stress model for curved flows that is fully explicit and self-consistent. The model is tested in curved homogeneous shear flow: the agreement is excellent with Reynolds stress closure model and adequate with available experimental data.

Surface Coverage and Metallicity of ZnO Surfaces from First-Principles Calculations

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Schleife, Andre; The Schleife research Group Team

Zinc oxide (ZnO) surfaces are widely used in different applications such as catalysis, biosensing, and solar cells. These surfaces are, in many cases, chemically terminated by hydroxyl groups. In experiment, a transition of the ZnO surface electronic properties from semiconducting to metallic was reported upon increasing the hydroxyl coverage to more than approximately 80 %. The reason for this transition is not well understood yet. We report on first-principles calculations based on density functional theory for the ZnO [ 10 1 0 ] surface, taking different amounts of hydroxyl coverage into account. We calculated band structures for fully relaxed configurations and verified the existence of this transition. However, we only find the fully covered surface to be metallic. We thus explore the possibility for clustering of the surface-terminating hydroxyl groups based on total-energy calculations. We also found that the valence band maximum consists of oxygen p states from both the surface hydroxyl groups and the surface oxygen atoms of the material. The main contribution to the metallicity is found to be from the hydroxyl groups.

Self-consistent modelling of line-driven hot-star winds with Monte Carlo radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Noebauer, U. M.; Sim, S. A.

2015-11-01

Radiative pressure exerted by line interactions is a prominent driver of outflows in astrophysical systems, being at work in the outflows emerging from hot stars or from the accretion discs of cataclysmic variables, massive young stars and active galactic nuclei. In this work, a new radiation hydrodynamical approach to model line-driven hot-star winds is presented. By coupling a Monte Carlo radiative transfer scheme with a finite volume fluid dynamical method, line-driven mass outflows may be modelled self-consistently, benefiting from the advantages of Monte Carlo techniques in treating multiline effects, such as multiple scatterings, and in dealing with arbitrary multidimensional configurations. In this work, we introduce our approach in detail by highlighting the key numerical techniques and verifying their operation in a number of simplified applications, specifically in a series of self-consistent, one-dimensional, Sobolev-type, hot-star wind calculations. The utility and accuracy of our approach are demonstrated by comparing the obtained results with the predictions of various formulations of the so-called CAK theory and by confronting the calculations with modern sophisticated techniques of predicting the wind structure. Using these calculations, we also point out some useful diagnostic capabilities our approach provides. Finally, we discuss some of the current limitations of our method, some possible extensions and potential future applications.

Self-Consistent Magnetosphere-Ionosphere Coupling and Associated Plasma Energization Processes

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Six, N. Frank (Technical Monitor)

2002-01-01

Magnetosphere-Ionosphere (MI) coupling and associated with this process electron and ion energization processes have interested scientists for decades and, in spite of experimental and theoretical research efforts, are still ones of the least well known dynamic processes in space plasma physics. The reason for this is that the numerous physical processes associated with MI coupling occur over multiple spatial lengths and temporal scales. One typical example of MI coupling is large scale ring current (RC) electrodynamic coupling that includes calculation of the magnetospheric electric field that is consistent with the ring current (RC) distribution. A general scheme for numerical simulation of such large-scale magnetosphere-ionosphere coupling processes has been presented earlier in many works. The mathematical formulation of these models are based on "modified frozen-in flux theorem" for an ensemble of adiabatically drifting particles in the magnetosphere. By tracking the flow of particles through the inner magnetosphere, the bounce-averaged phase space density of the hot ions and electrons can be reconstructed and the magnetospheric electric field can be calculated such that it is consistent with the particle distribution in the magnetosphere. The new a self-consistent ring current model has been developed that couples electron and ion magnetospheric dynamics with calculation of electric field. Two new features were taken into account in addition to the RC ions, we solve an electron kinetic equation in our model, self-consistently including these results in the solution. Second, using different analytical relationships, we calculate the height integrated ionospheric conductances as the function of precipitated high energy magnetospheric electrons and ions as produced by our model. This results in fundamental changes to the electric potential pattern in the inner magnetosphere, with a smaller Alfven boundary than previous potential formulations would predict but one consistent with recent satellite observations. This leads to deeper penetration of the plasma sheet ions and electrons into the inner magnetosphere and more effective ring current ions and electron energization.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

The radiation environment on the surface of Mars - Summary of model calculations and comparison to RAD data

NASA Astrophysics Data System (ADS)

Matthiä, Daniel; Hassler, Donald M.; de Wet, Wouter; Ehresmann, Bent; Firan, Ana; Flores-McLaughlin, John; Guo, Jingnan; Heilbronn, Lawrence H.; Lee, Kerry; Ratliff, Hunter; Rios, Ryan R.; Slaba, Tony C.; Smith, Michael; Stoffle, Nicholas N.; Townsend, Lawrence W.; Berger, Thomas; Reitz, Günther; Wimmer-Schweingruber, Robert F.; Zeitlin, Cary

2017-08-01

The radiation environment at the Martian surface is, apart from occasional solar energetic particle events, dominated by galactic cosmic radiation, secondary particles produced in their interaction with the Martian atmosphere and albedo particles from the Martian regolith. The highly energetic primary cosmic radiation consists mainly of fully ionized nuclei creating a complex radiation field at the Martian surface. This complex field, its formation and its potential health risk posed to astronauts on future manned missions to Mars can only be fully understood using a combination of measurements and model calculations. In this work the outcome of a workshop held in June 2016 in Boulder, CO, USA is presented: experimental results from the Radiation Assessment Detector of the Mars Science Laboratory are compared to model results from GEANT4, HETC-HEDS, HZETRN, MCNP6, and PHITS. Charged and neutral particle spectra and dose rates measured between 15 November 2015 and 15 January 2016 and model results calculated for this time period are investigated.

Optical forces, torques, and force densities calculated at a microscopic level using a self-consistent hydrodynamics method

NASA Astrophysics Data System (ADS)

Ding, Kun; Chan, C. T.

2018-04-01

The calculation of optical force density distribution inside a material is challenging at the nanoscale, where quantum and nonlocal effects emerge and macroscopic parameters such as permittivity become ill-defined. We demonstrate that the microscopic optical force density of nanoplasmonic systems can be defined and calculated using the microscopic fields generated using a self-consistent hydrodynamics model that includes quantum, nonlocal, and retardation effects. We demonstrate this technique by calculating the microscopic optical force density distributions and the optical binding force induced by external light on nanoplasmonic dimers. This approach works even in the limit when the nanoparticles are close enough to each other so that electron tunneling occurs, a regime in which classical electromagnetic approach fails completely. We discover that an uneven distribution of optical force density can lead to a light-induced spinning torque acting on individual particles. The hydrodynamics method offers us an accurate and efficient approach to study optomechanical behavior for plasmonic systems at the nanoscale.

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-02-01

The band alignment of prototypical semiconductors and insulators is investigated using first-principles calculations. A dielectric-dependent hybrid functional, where the nonlocal Fock exchange mixing is set at the reciprocal of the static electronic dielectric constant and the exchange correlation is otherwise treated as in the Perdew-Burke-Ernzerhof (PBE0) hybrid functional, is used as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid and PBE semilocal functionals. In addition, these hybrid functionals are applied non-self-consistently to accelerate calculations. The systems considered include C and Si in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, InP, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, MgO in the rocksalt structure, and GaN and ZnO in the wurtzite structure. Surface band positions with respect to the vacuum level, i.e., ionization potentials and electron affinities, and band offsets at selected zinc-blende heterointerfaces are evaluated as well as band gaps. The non-self-consistent approach speeds up hybrid functional calculations by an order of magnitude, while it is shown using HSE06 that the resultant band gaps and surface band positions are similar to the self-consistent results. The dielectric-dependent hybrid functional improves the band gaps and surface band positions of wide-gap systems over HSE06. The interfacial band offsets are predicted with a similar degree of precision. Overall, the performance of the dielectric-dependent hybrid functional is comparable to the G W0 approximation based on many-body perturbation theory in the prediction of band gaps and alignments for most systems. The present results demonstrate that the dielectric-dependent hybrid functional, particularly when applied non-self-consistently, is promising for applications to systematic calculations or high-throughput screening that demand both computational efficiency and sufficient accuracy.

Self-consistent ab initio Calculations for Photoionization and Electron-Ion Recombination Using the R-Matrix Method

NASA Astrophysics Data System (ADS)

Nahar, S. N.

2003-01-01

Most astrophysical plasmas entail a balance between ionization and recombination. We present new results from a unified method for self-consistent and ab initio calculations for the inverse processes of photoionization and (e + ion) recombination. The treatment for (e + ion) recombination subsumes the non-resonant radiative recombination and the resonant dielectronic recombination processes in a unified scheme (S.N. Nahar and A.K. Pradhan, Phys. Rev. A 49, 1816 (1994);H.L. Zhang, S.N. Nahar, and A.K. Pradhan, J.Phys.B, 32,1459 (1999)). Calculations are carried out using the R-matrix method in the close coupling approximation using an identical wavefunction expansion for both processes to ensure self-consistency. The results for photoionization and recombination cross sections may also be compared with state-of-the-art experiments on synchrotron radiation sources for photoionization, and on heavy ion storage rings for recombination. The new experiments display heretofore unprecedented detail in terms of resonances and background cross sections and thereby calibrate the theoretical data precisely. We find a level of agreement between theory and experiment at about 10% for not only the ground state but also the metastable states. The recent experiments therefore verify the estimated accuracy of the vast amount of photoionization data computed under the OP, IP and related works. features. Present work also reports photoionization cross sections including relativistic effects in the Breit-Pauli R-matrix (BPRM) approximation. Detailed features in the calculated cross sections exhibit the missing resonances due to fine structure. Self-consistent datasets for photoionization and recombination have so far been computed for approximately 45 atoms and ions. These are being reported in a continuing series of publications in Astrophysical J. Supplements (e.g. references below). These data will also be available from the electronic database TIPTOPBASE (http://heasarc.gsfc.nasa.gov)

Calculation of wake vortex structures in the near-field wake behind cruising aircraft

NASA Astrophysics Data System (ADS)

Ehret, T.; Oertel, H.

Wake flows behind cruising aircraft influence the distribution of the exhaust gases. A three-dimensional vortex filament method was developed to calculate the vortex structures and the velocity field of the vorticity dominated wake flows as an integration of the Biot-Savart law. For three-dimensional vortex filament calculations, self-induction singularities were prevented using a finite vortex core for each vortex filament. Numerical simulations show the vortex structures and the velocity field in the wake behind a cruising Boeing 747 as a result of the integration of the Biot-Savart law. It is further shown how the structures of the fully rolled-up trailing vortices depend on the wing span loading, i.e. the circulation distribution.

The unrestricted Hartree-Fock self consistent field calculation for spin density wave state in metallic carbon nanotube

NASA Astrophysics Data System (ADS)

Kobayashi, Katsushi

1997-06-01

The possibility of a spin density wave (SDW) state in a metallic carbon nanotube (CN) and its electronic properties are investigated within the Hartree-Fock self consistent field (SCF) energy-band calculation. Two kinds of spatial SDW states are assumed in this study. Each assumed SDW on the wave function is constructed with the degenerate π orbital in the metallic CN system. The results calculated for the one SDW model of CN always have a relative stability (˜ 0.1 eV/cell) in SCF total energy compared with the original model in which no SDW is assumed. All the results calculated for another SDW model are completely equal to the original one. Moreover, in the energy dispersion of the former stable SDW model, the degenerate π level found in the original model disappears and the band gap (3-5 eV) occurs around at the Fermi level. The energetic stability and the band gap are also found in the π-electron band calculation within the Hubbard Hamiltonian.

Slow-motion scattering and coalescence of maximally charged black holes

NASA Technical Reports Server (NTRS)

Ferrell, Robert C.; Eardley, Douglas M.

1987-01-01

Systems consisting of several maximally charged, nonrotating black holes ('Reissner-Nordstrom' black holes) interacting with one another are studied. An effective action for the system in the slow-motion, fully strong-field regime is presented. An exact calculation of black-hole-black-hole scattering and coalescence in the slow-motion (but strong-field) limit is given.

Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials

NASA Astrophysics Data System (ADS)

Wahnón, P.; Tablero, C.

2002-04-01

A metallic isolated band in the middle of the band gap of several III-V semiconductors has been predicted as photovoltaic materials with the possibility of providing substantially enhanced efficiencies. We have investigated the electronic band structures and lattice constants of GanAsmM and GanPmM with M=Sc, Ti, V, and Cr, to identify whether this isolated band is likely to exist by means of accurate calculations. For this task, we use the SIESTA program, an ab initio periodic density-functional method, fully self consistent in the local-density approximation. Norm-conserving, nonlocal pseudopotentials and confined linear combination of atomic orbitals have been used. We have carried out a case study of GanAsmTi and GanPmTi energy-band structure including analyses of the effect of the basis set, fine k-point mesh to ensure numerical convergence, structural parameters, and generalized gradient approximation for exchange and correlation corrections. We find the isolated intermediate band when one Ti atom replaces the position of one As (or P) atom in the crystal structure. For this kind of compound we show that the intermediate band relative position inside the band gap and width are sensitive to the dynamic relaxation of the crystal and the size of the basis set.

DFT and ab initio study of the unimolecular decomposition of the lowest singlet and triplet states of nitromethane

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

Manaa, M.R.; Fried, L.E.

1998-11-26

The fully optimized potential energy curves for the unimolecular decomposition of the lowest singlet and triplet states of nitromethane through the C-NO{sub 2} bond dissociation pathway are calculated using various DFT and high-level ab initio electronic structure methods. The authors perform gradient corrected density functional theory (DFT) and multiconfiguration self-consistent field (MCSCF) to conclusively demonstrate that the triplet state of nitromethane is bound. The adiabatic curve of this state exhibits a 33 kcal/mol energy barrier as determined at the MCSCF level. DFT methods locate this barrier at a shorter C-N bond distance with 12--16 kcal/mol lower energy than does MCSCF.more » In addition to MCSCF and DFT, quadratic configuration interactions with single and double substitutions (QCISD) calculations are also performed for the singlet curve. The potential energy profiles of this state predicted by FT methods based on Becke`s 1988 exchange functional differ by as much as 17 kcal/mol from the predictions of MCSCF and QCISD in the vicinity of the equilibrium structure. The computational methods predict bond dissociation energies 5--9 kcal/mol lower than the experimental value. DFT techniques based on Becke`s 3-parameter exchange functional show the best overall agreement with the higher level methods.« less

DEPENDENCE OF X-RAY BURST MODELS ON NUCLEAR REACTION RATES

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

Cyburt, R. H.; Keek, L.; Schatz, H.

2016-10-20

X-ray bursts are thermonuclear flashes on the surface of accreting neutron stars, and reliable burst models are needed to interpret observations in terms of properties of the neutron star and the binary system. We investigate the dependence of X-ray burst models on uncertainties in (p, γ ), ( α , γ ), and ( α , p) nuclear reaction rates using fully self-consistent burst models that account for the feedbacks between changes in nuclear energy generation and changes in astrophysical conditions. A two-step approach first identified sensitive nuclear reaction rates in a single-zone model with ignition conditions chosen to matchmore » calculations with a state-of-the-art 1D multi-zone model based on the Kepler stellar evolution code. All relevant reaction rates on neutron-deficient isotopes up to mass 106 were individually varied by a factor of 100 up and down. Calculations of the 84 changes in reaction rate with the highest impact were then repeated in the 1D multi-zone model. We find a number of uncertain reaction rates that affect predictions of light curves and burst ashes significantly. The results provide insights into the nuclear processes that shape observables from X-ray bursts, and guidance for future nuclear physics work to reduce nuclear uncertainties in X-ray burst models.« less

Fast Flows in the Magnetotail and Energetic Particle Transport: Multiscale Coupling in the Magnetosphere

NASA Astrophysics Data System (ADS)

Lin, Y.; Wang, X.; Fok, M. C. H.; Buzulukova, N.; Perez, J. D.; Chen, L. J.

2017-12-01

The interaction between the Earth's inner and outer magnetospheric regions associated with the tail fast flows is calculated by coupling the Auburn 3-D global hybrid simulation code (ANGIE3D) to the Comprehensive Inner Magnetosphere/Ionosphere (CIMI) model. The global hybrid code solves fully kinetic equations governing the ions and a fluid model for electrons in the self-consistent electromagnetic field of the dayside and night side outer magnetosphere. In the integrated computation model, the hybrid simulation provides the CIMI model with field data in the CIMI 3-D domain and particle data at its boundary, and the transport in the inner magnetosphere is calculated by the CIMI model. By joining the two existing codes, effects of the solar wind on particle transport through the outer magnetosphere into the inner magnetosphere are investigated. Our simulation shows that fast flows and flux ropes are localized transients in the magnetotail plasma sheet and their overall structures have a dawn-dusk asymmetry. Strong perpendicular ion heating is found at the fast flow braking, which affects the earthward transport of entropy-depleted bubbles. We report on the impacts from the temperature anisotropy and non-Maxwellian ion distributions associated with the fast flows on the ring current and the convection electric field.

An experimental-computer modeling study of inorganic phosphates surface adsorption on hydroxyapatite particles.

PubMed

Rivas, Manuel; Casanovas, Jordi; del Valle, Luis J; Bertran, Oscar; Revilla-López, Guillermo; Turon, Pau; Puiggalí, Jordi; Alemán, Carlos

2015-06-07

The adsorption of orthophosphate, pyrophosphate, triphosphate and a trisphosphonate onto hydroxyapatite has been examined using experiments and quantum mechanical calculations. Adsorption studies with FTIR and X-ray photoelectron spectroscopies have been performed considering both crystalline hydroxyapatite (HAp) and amorphous calcium phosphate particles, which were specifically prepared and characterized for this purpose. Density functional theory (DFT) calculations have been carried out considering the (100) and (001) surfaces of HAp, which were represented using 1 × 2 × 2 and 3 × 3 × 1 slab models, respectively. The adsorption of phosphate onto the two crystallographic surfaces is very much favored from an energetic point of view, which is fully consistent with current interpretations of the HAp growing process. The structures calculated for the adsorption of pyrophosphate and triphosphate evidence that this process is easier for the latter than for the former. Thus, the adsorption of pyrophosphate is severely limited by the surface geometry while the flexibility of triphosphate allows transforming repulsive electrostatic interactions into molecular strain. On the other hand, calculations predict that the trisphosphonate only adsorbs onto the (001) surface of HAp. Theoretical predictions are fully consistent with experimental data. Thus, comparison of DFT results and spectroscopic data suggests that the experimental conditions used to prepare HAp particles promote the predominance of the (100) surface. Accordingly, experimental identification of the adsorption of trisphosphonate onto such crystalline particles is unclear while the adsorption of pyrophosphate and triphosphate is clearly observed.

Modeling of diffusive plasmas in local thermodynamic equilibrium with integral constraints: application to mercury-free high pressure discharge lamp mixtures

NASA Astrophysics Data System (ADS)

Janssen, J. F. J.; Suijker, J. L. G.; Peerenboom, K. S. C.; van Dijk, J.

2017-03-01

The mercury free lamp model previously discussed in Gnybida et al (2014 J. Phys. D: Appl. Phys. 47 125201) did not account for self-consistent diffusion and only included two molecular transitions. In this paper we apply, for the first time, a self-consistent diffusion algorithm that features (1) species/mass conservation up to machine accuracy and (2) an arbitrary mix of integral (total mass) and local (cold spot) constraints on the composition. Another advantage of this model is that the total pressure of the gas is calculated self consistently. Therefore, the usage of a predetermined pressure is no longer required. Additionally, the number of association processes has been increased from 2 to 6. The population as a function of interatomic separation determines the spectrum of the emitted continuum radiation. Previously, this population was calculated using the limit of low densities. In this work an expression is used that removes this limitation. The result of these improvements is that the agreement between the simulated and measured spectra has improved considerably.

Difficult removal of fully covered self expandable metal stents (SEMS) for benign biliary strictures: the "SEMS in SEMS" technique.

PubMed

Tringali, Andrea; Blero, Daniel; Boškoski, Ivo; Familiari, Pietro; Perri, Vincenzo; Devière, Jacques; Costamagna, Guido

2014-06-01

Removal of biliary Fully Covered Self Expandable Metal Stents can fail due to stent migration and/or hyperplastic ingrowth/overgrowth. A case series of 5 patients with benign biliary strictures (2 post-cholecystectomy, 2 following liver transplantation and 1 related to chronic pancreatitis) is reported. The biliary stricture was treated by temporary insertion of Fully Covered Self Expandable Metal Stents. Stent removal failed due to proximal stent migration and/or overgrowth. Metal stent removal was attempted a few weeks after the insertion of another Fully Covered Metal Stent into the first one. The inner Fully Covered Self Expandable Metal Stent compressed the hyperplastic tissue, leading to the extraction of both the stents in all cases. Two complications were reported as a result of the attempt to stents removal (mild pancreatitis and self-limited haemobilia). In the present series, the "SEMS in SEMS" technique revealed to be effective when difficulties are encountered during Fully Covered Self Expandable Metal Stents removal. Copyright © 2014 Editrice Gastroenterologica Italiana S.r.l. Published by Elsevier Ltd. All rights reserved.

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li-Kr

NASA Astrophysics Data System (ADS)

Kao, Der-you; Withanage, Kushantha; Hahn, Torsten; Batool, Javaria; Kortus, Jens; Jackson, Koblar

2017-10-01

In the Fermi-Löwdin orbital method for implementing self-interaction corrections (FLO-SIC) in density functional theory (DFT), the local orbitals used to make the corrections are generated in a unitary-invariant scheme via the choice of the Fermi orbital descriptors (FODs). These are M positions in 3-d space (for an M-electron system) that can be loosely thought of as classical electron positions. The orbitals that minimize the DFT energy including the SIC are obtained by finding optimal positions for the FODs. In this paper, we present optimized FODs for the atoms from Li-Kr obtained using an unbiased search method and self-consistent FLO-SIC calculations. The FOD arrangements display a clear shell structure that reflects the principal quantum numbers of the orbitals. We describe trends in the FOD arrangements as a function of atomic number. FLO-SIC total energies for the atoms are presented and are shown to be in close agreement with the results of previous SIC calculations that imposed explicit constraints to determine the optimal local orbitals, suggesting that FLO-SIC yields the same solutions for atoms as these computationally demanding earlier methods, without invoking the constraints.

Validation of a coupled core-transport, pedestal-structure, current-profile and equilibrium model

NASA Astrophysics Data System (ADS)

Meneghini, O.

2015-11-01

The first workflow capable of predicting the self-consistent solution to the coupled core-transport, pedestal structure, and equilibrium problems from first-principles and its experimental tests are presented. Validation with DIII-D discharges in high confinement regimes shows that the workflow is capable of robustly predicting the kinetic profiles from on axis to the separatrix and matching the experimental measurements to within their uncertainty, with no prior knowledge of the pedestal height nor of any measurement of the temperature or pressure. Self-consistent coupling has proven to be essential to match the experimental results, and capture the non-linear physics that governs the core and pedestal solutions. In particular, clear stabilization of the pedestal peeling ballooning instabilities by the global Shafranov shift and destabilization by additional edge bootstrap current, and subsequent effect on the core plasma profiles, have been clearly observed and documented. In our model, self-consistency is achieved by iterating between the TGYRO core transport solver (with NEO and TGLF for neoclassical and turbulent flux), and the pedestal structure predicted by the EPED model. A self-consistent equilibrium is calculated by EFIT, while the ONETWO transport package evolves the current profile and calculates the particle and energy sources. The capabilities of such workflow are shown to be critical for the design of future experiments such as ITER and FNSF, which operate in a regime where the equilibrium, the pedestal, and the core transport problems are strongly coupled, and for which none of these quantities can be assumed to be known. Self-consistent core-pedestal predictions for ITER, as well as initial optimizations, will be presented. Supported by the US Department of Energy under DE-FC02-04ER54698, DE-SC0012652.

Assessing Prevalence of Overweight and Obesity through Self-Reports of Height and Weight by High School Students in Taipei, Taiwan

ERIC Educational Resources Information Center

Page, Randy M.; Lee, Ching-Mei; Miao, Nae-Fang

2004-01-01

This study compared consistency of age- and gender-specific self-reported height and weight and calculated body mass index among a sample of high school students in Taipei County, Taiwan to reference values for Taiwanese school-aged youth obtained through national studies. Taipei high school students provided self-reports of height and weight that…

Secondary School Teachers' Conceptions and Their Teaching Practices Using Graphing Calculators

ERIC Educational Resources Information Center

Lee, Jane A.; McDougall, Douglas E.

2010-01-01

This article investigates secondary school teachers' conceptions of mathematics and their teaching practices in the use of graphing calculators in their mathematics classrooms. Case studies on three teacher participants were developed using quantitative and qualitative data that consisted of self-assessments on beliefs in mathematics,…

Self-adaptive demodulation for polarization extinction ratio in distributed polarization coupling.

PubMed

Zhang, Hongxia; Ren, Yaguang; Liu, Tiegen; Jia, Dagong; Zhang, Yimo

2013-06-20

A self-adaptive method for distributed polarization extinction ratio (PER) demodulation is demonstrated. It is characterized by dynamic PER threshold coupling intensity (TCI) and nonuniform PER iteration step length (ISL). Based on the preset PER calculation accuracy and original distribution coupling intensity, TCI and ISL can be made self-adaptive to determine contributing coupling points inside the polarizing devices. Distributed PER is calculated by accumulating those coupling points automatically and selectively. Two different kinds of polarization-maintaining fibers are tested, and PERs are obtained after merely 3-5 iterations using the proposed method. Comparison experiments with Thorlabs commercial instrument are also conducted, and results show high consistency. In addition, the optimum preset PER calculation accuracy of 0.05 dB is obtained through many repeated experiments.

Gate-controlled current and inelastic electron tunneling spectrum of benzene: a self-consistent study.

PubMed

Liang, Y Y; Chen, H; Mizuseki, H; Kawazoe, Y

2011-04-14

We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.

Intermediate energy proton-deuteron elastic scattering

NASA Technical Reports Server (NTRS)

Wilson, J. W.

1973-01-01

A fully symmetrized multiple scattering series is considered for the description of proton-deuteron elastic scattering. An off-shell continuation of the experimentally known twobody amplitudes that retains the exchange symmeteries required for the calculation is presented. The one boson exchange terms of the two body amplitudes are evaluated exactly in this off-shell prescription. The first two terms of the multiple scattering series are calculated explicitly whereas multiple scattering effects are obtained as minimum variance estimates from the 146-MeV data of Postma and Wilson. The multiple scattering corrections indeed consist of low order partial waves as suggested by Sloan based on model studies with separable interactions. The Hamada-Johnston wave function is shown consistent with the data for internucleon distances greater than about 0.84 fm.

Estimated critical conditions for UO[sub 2]F[sub 2]--H[sub 2]O systems in fully water-reflected spherical geometry

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

Jordan, W.C.; Turner, J.C.

1992-12-01

The purpose of this report is to document reference calculations performed using the SCALE-4.0 code system to determine the critical parameters of UO[sub 2]F[sub 2]-H[sub 2]O spheres. The calculations are an extension of those documented in ORNL/CSD/TM-284. Specifically, the data for low-enriched UO[sub 2]F[sub 2]-H[sub 2]O spheres have been extended to highly enriched uranium. These calculations, together with those reported in ORNL/CSD/TM-284, provide a consistent set of critical parameters (k[sub [infinity

The role of internal dynamics in the coherent evolution of indirect excitons

NASA Astrophysics Data System (ADS)

Grasselli, Federico; Bertoni, Andrea; Goldoni, Guido

2017-08-01

We study the time-dependent quantum scattering of a spatially indirect exciton by an external potential, taking fully into account the relative quantum dynamics of the electron-hole (e-h) pair. Exact calculations for an e-h wave packet show that transfer of energy between centre-of-mass (c.m.) and relative degrees of freedom may result in a genuine correction to the evolution during the scattering and eventually at asymptotic times. We show in experimentally relevant regimes and device configurations, that transmission resonances, tunnelling probabilities, diffraction patterns and wave packet fragmentation of indirect excitons are largely determined by the internal dynamics, and could not be reproduced by point-like dipole models or mean-field calculations. We show that a properly-designed local self-energy potential to be added to the c.m. Hamiltonian embeds the effects of the c.m.-internal motion correlation at a small fraction of the computation load needed for full-propagation calculations. The explicit form of this self-energy emphasises the dominant role of internal virtual transitions in determining scattering coefficients of indirect excitons.

Testing strong-segregation theory against self-consistent-field theory for block copolymer melts

NASA Astrophysics Data System (ADS)

Matsen, M. W.

2001-06-01

We introduce a highly efficient self-consistent-field theory (SCFT) method for examining the cylindrical and spherical block copolymer morphologies using a standard unit cell approximation (UCA). The method is used to calculate the classical diblock copolymer phase boundaries deep into the strong-segregation regime, where they can be compared with recent improvements to strong-segregation theory (SST). The comparison suggests a significant discrepancy between the two theories indicating that our understanding of strongly stretched polymer brushes is still incomplete.

Self-consistent models for Coulomb-heated X-ray pulsar atmospheres

NASA Technical Reports Server (NTRS)

Harding, A. K.; Kirk, J. G.; Galloway, D. J.; Meszaros, P.

1984-01-01

Calculations of accreting magnetized neutron star atmospheres heated by the gradual deceleration of Protons via Coulomb collisions are presented. Self consistent determinations of the temperature and density structure for different accretion rates are made by assuming hydrostatic equilibrium and energy balance, coupled with radiative transfer. The full radiative transfer in two polarizations, using magnetic cross sections but with cyclotron resonance effects treated approximately, is carried out in the inhomogeneous atmospheres. Previously announced in STAR as N84-12012

Self-consistent mean-field approach to the statistical level density in spherical nuclei

NASA Astrophysics Data System (ADS)

Kolomietz, V. M.; Sanzhur, A. I.; Shlomo, S.

2018-06-01

A self-consistent mean-field approach within the extended Thomas-Fermi approximation with Skyrme forces is applied to the calculations of the statistical level density in spherical nuclei. Landau's concept of quasiparticles with the nucleon effective mass and the correct description of the continuum states for the finite-depth potentials are taken into consideration. The A dependence and the temperature dependence of the statistical inverse level-density parameter K is obtained in a good agreement with experimental data.

Two-loop self-energy in the Lamb shift of the ground and excited states of hydrogenlike ions

NASA Astrophysics Data System (ADS)

Yerokhin, V. A.

2018-05-01

The two-loop self-energy correction to the Lamb shift of hydrogenlike ions is calculated for the 1 s , 2 s , and 2 p1 /2 states and nuclear charge numbers Z =30 -100 . The calculation is performed to all orders in the nuclear binding strength parameter Z α . As compared to previous calculations of this correction, numerical accuracy is improved by an order of magnitude and the region of the nuclear charges is extended. An analysis of the Z dependence of the obtained results demonstrates their consistency with the known Z α -expansion coefficients.

Study for prediction of rotor/wake/fuselage interference, part 1

NASA Technical Reports Server (NTRS)

Clark, D. R.; Maskew, B.

1985-01-01

A method was developed which allows the fully coupled calculation of fuselage and rotor airloads for typical helicopter configurations in forward flight. To do this, an iterative solution is carried out based on a conventional panel representation of the fuselage and a blade element representation of the rotor where fuselage and rotor singularity strengths are determined simultaneously at each step and the rotor wake is allowed to relax (deform) in response to changes in rotor wake loading and fuselage presence. On completion of the iteration, rotor loading and inflow, fuselage singularity strength (and, hence, pressure and velocity distributions) and rotor wake are all consistent. The results of a fully coupled calculation of the flow around representative helicopter configurations are presented. The effect of fuselage components on the rotor flow field and the overall wake structure is detailed and the aerodynamic interference between the different parts of the aircraft is discussed.

Self-Consistent Conversion of a Viscous Fluid to Particles and Heavy-Ion Physics Applications

NASA Astrophysics Data System (ADS)

Wolff, Zack J.

The most widely used theoretical framework to model the early stages of a heavy-ion collision is viscous hydrodynamics. Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. In this thesis work, self-consistent phase space corrections are calculated by solving the linearized Boltzmann equation. These species-dependent solutions are contrasted with those obtained using the ad-hoc ''democratic Grad'' ansatz typically employed in the literature in which coefficients are independent of particle dynamics. Solutions are calculated analytically for a massless gas and numerically for the general case of a hadron resonance gas. For example, it is found that for a gas of massless particles interacting via isotropic, energy-independent 2 → 2 scatterings, the shear viscous corrections variationally prefer a momentum dependence close to p3/2 rather than the quadratic dependence assumed in the Grad ansatz. The self-consistent phase space distributions are then used to calculate transverse momentum spectra and differential flow coefficients, v n(pT), to study the effects on heavy-ion identified particle observables. Using additive quark model cross sections, it is found that proton flow coefficients are higher than those for pions at moderately high pT in Pb + Pb collisions at LHC, especially for the coefficients v 4 and v6.

The nature of turbulence in a triangular lattice gas automaton

NASA Astrophysics Data System (ADS)

Duong-Van, Minh; Feit, M. D.; Keller, P.; Pound, M.

1986-12-01

Power spectra calculated from the coarse-graining of a simple lattice gas automaton, and those of time averaging other stochastic times series that we have investigated, have exponents in the range -1.6 to -2, consistent with observation of fully developed turbulence. This power spectrum is a natural consequence of coarse-graining; the exponent -2 represents the continuum limit.

Vibrationally averaged post Born-Oppenheimer isotopic dipole moment calculations approaching spectroscopic accuracy.

PubMed

Arapiraca, A F C; Jonsson, Dan; Mohallem, J R

2011-12-28

We report an upgrade of the Dalton code to include post Born-Oppenheimer nuclear mass corrections in the calculations of (ro-)vibrational averages of molecular properties. These corrections are necessary to achieve an accuracy of 10(-4) debye in the calculations of isotopic dipole moments. Calculations on the self-consistent field level present this accuracy, while numerical instabilities compromise correlated calculations. Applications to HD, ethane, and ethylene isotopologues are implemented, all of them approaching the experimental values.

Brightness perception of unrelated self-luminous colors.

PubMed

Withouck, Martijn; Smet, Kevin A G; Ryckaert, Wouter R; Pointer, Michael R; Deconinck, Geert; Koenderink, Jan; Hanselaer, Peter

2013-06-01

The perception of brightness of unrelated self-luminous colored stimuli of the same luminance has been investigated. The Helmholtz-Kohlrausch (H-K) effect, i.e., an increase in brightness perception due to an increase in saturation, is clearly observed. This brightness perception is compared with the calculated brightness according to six existing vision models, color appearance models, and models based on the concept of equivalent luminance. Although these models included the H-K effect and half of them were developed to work with unrelated colors, none of the models seemed to be able to fully predict the perceived brightness. A tentative solution to increase the prediction accuracy of the color appearance model CAM97u, developed by Hunt, is presented.

Consistent transport coefficients in astrophysics

NASA Technical Reports Server (NTRS)

Fontenla, Juan M.; Rovira, M.; Ferrofontan, C.

1986-01-01

A consistent theory for dealing with transport phenomena in stellar atmospheres starting with the kinetic equations and introducing three cases (LTE, partial LTE, and non-LTE) was developed. The consistent hydrodynamical equations were presented for partial-LTE, the transport coefficients defined, and a method shown to calculate them. The method is based on the numerical solution of kinetic equations considering Landau, Boltzmann, and Focker-Planck collision terms. Finally a set of results for the transport coefficients derived for a partially ionized hydrogen gas with radiation was shown, considering ionization and recombination as well as elastic collisions. The results obtained imply major changes is some types of theoretical model calculations and can resolve some important current problems concerning energy and mass balance in the solar atmosphere. It is shown that energy balance in the lower solar transition region can be fully explained by means of radiation losses and conductive flux.

Self-Consistent Field Lattice Model for Polymer Networks.

PubMed

Tito, Nicholas B; Storm, Cornelis; Ellenbroek, Wouter G

2017-12-26

A lattice model based on polymer self-consistent field theory is developed to predict the equilibrium statistics of arbitrary polymer networks. For a given network topology, our approach uses moment propagators on a lattice to self-consistently construct the ensemble of polymer conformations and cross-link spatial probability distributions. Remarkably, the calculation can be performed "in the dark", without any prior knowledge on preferred chain conformations or cross-link positions. Numerical results from the model for a test network exhibit close agreement with molecular dynamics simulations, including when the network is strongly sheared. Our model captures nonaffine deformation, mean-field monomer interactions, cross-link fluctuations, and finite extensibility of chains, yielding predictions that differ markedly from classical rubber elasticity theory for polymer networks. By examining polymer networks with different degrees of interconnectivity, we gain insight into cross-link entropy, an important quantity in the macroscopic behavior of gels and self-healing materials as they are deformed.

Analytic approximation for random muffin-tin alloys

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

Mills, R.; Gray, L.J.; Kaplan, T.

1983-03-15

The methods introduced in a previous paper under the name of ''traveling-cluster approximation'' (TCA) are applied, in a multiple-scattering approach, to the case of a random muffin-tin substitutional alloy. This permits the iterative part of a self-consistent calculation to be carried out entirely in terms of on-the-energy-shell scattering amplitudes. Off-shell components of the mean resolvent, needed for the calculation of spectral functions, are obtained by standard methods involving single-site scattering wave functions. The single-site TCA is just the usual coherent-potential approximation, expressed in a form particularly suited for iteration. A fixed-point theorem is proved for the general t-matrix TCA, ensuringmore » convergence upon iteration to a unique self-consistent solution with the physically essential Herglotz properties.« less

Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the χ(1) and χ(2) of organic molecular crystals

NASA Astrophysics Data System (ADS)

Lu, Shih-I.

2018-01-01

We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.

The Physics and Operation of Ultra-Submicron Length Semiconductor Devices.

DTIC Science & Technology

1994-05-01

300 mei heterostructure diode at T=3001( with Fenni statistics and flat band conditions In all of the calculations with a heterostructure barrier, once...25 24- 22- 21- 0 50 100 150 200 Obhnce (mre Figure 8. Self-consistent T=300K calculation with Fenni statistics showing the density and donor

Vibrational modes in thymine molecule from an ab initio MO calculation

NASA Astrophysics Data System (ADS)

Aida, Misako; Kaneko, Motohisa; Dupuis, Michel; Ueda, Toyotoshi; Ushizawa, Koichi; Ito, Gen; Kumakura, Akiko; Tsuboi, Masamichi

1997-03-01

Ab initio self-consistent field molecular orbital (SCF MO) calculations have been made of the thymine molecule for the equilibrium geometry, harmonic force constants, vibrational frequencies, vibrational modes, infrared intensities, and Raman intensities. The results have been correlated with the observed Raman and infrared spectra of thymine crystalline powder.

Approximate solution of the mode-mode coupling integral: Application to cytosine and its deuterated derivative.

PubMed

Rasheed, Tabish; Ahmad, Shabbir

2010-10-01

Ab initio Hartree-Fock (HF), density functional theory (DFT) and second-order Møller-Plesset (MP2) methods were used to perform harmonic and anharmonic calculations for the biomolecule cytosine and its deuterated derivative. The anharmonic vibrational spectra were computed using the vibrational self-consistent field (VSCF) and correlation-corrected vibrational self-consistent field (CC-VSCF) methods. Calculated anharmonic frequencies have been compared with the argon matrix spectra reported in literature. The results were analyzed with focus on the properties of anharmonic couplings between pair of modes. A simple and easy to use formula for calculation of mode-mode coupling magnitudes has been derived. The key element in present approach is the approximation that only interactions between pairs of normal modes have been taken into account, while interactions of triples or more are neglected. FTIR and Raman spectra of solid state cytosine have been recorded in the regions 400-4000 cm(-1) and 60-4000 cm(-1), respectively. Vibrational analysis and assignments are based on calculated potential energy distribution (PED) values. Copyright 2010 Elsevier B.V. All rights reserved.

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

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

NASA Astrophysics Data System (ADS)

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

2017-01-01

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 H2 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.

Self-consistent phonon calculations of lattice dynamical properties in cubic SrTiO3 with first-principles anharmonic force constants

NASA Astrophysics Data System (ADS)

Tadano, Terumasa; Tsuneyuki, Shinji

2015-08-01

We present an ab initio framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force constants, which are extracted from density functional calculations using the least absolute shrinkage and selection operator technique. We apply the method to the high-temperature phase of SrTiO3 and obtain well-defined phonon quasiparticles that are free from imaginary frequencies. Here we show that the anharmonic phonon frequency of the antiferrodistortive mode depends significantly on the system size near the critical temperature of the cubic-to-tetragonal phase transition. By applying perturbation theory to the SCPH result, phonon lifetimes are calculated for cubic SrTiO3, which are then employed to predict lattice thermal conductivity using the Boltzmann transport equation within the relaxation-time approximation. The presented methodology is efficient and accurate, paving the way toward a reliable description of thermodynamic, dynamic, and transport properties of systems with severe anharmonicity, including thermoelectric, ferroelectric, and superconducting materials.

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.

Study of electron transport in a Hall thruster by axial–radial fully kinetic particle simulation

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

Cho, Shinatora, E-mail: choh.shinatora@jaxa.jp; Kubota, Kenichi; Funaki, Ikkoh

2015-10-15

Electron transport across a magnetic field in a magnetic-layer-type Hall thruster was numerically investigated for the future predictive modeling of Hall thrusters. The discharge of a 1-kW-class magnetic-layer-type Hall thruster designed for high-specific-impulse operation was modeled using an r-z two-dimensional fully kinetic particle code with and without artificial electron-diffusion models. The thruster performance results showed that both electron transport models captured the experimental result within discrepancies less than 20% in thrust and discharge current for all the simulated operation conditions. The electron cross-field transport mechanism of the so-called anomalous diffusion was self-consistently observed in the simulation without artificial diffusion models;more » the effective electron mobility was two orders of magnitude higher than the value obtained using the classical diffusion theory. To account for the self-consistently observed anomalous transport, the oscillation of plasma properties was speculated. It was suggested that the enhanced random-walk diffusion due to the velocity oscillation of low-frequency electron flow could explain the observed anomalous diffusion within an order of magnitude. The dominant oscillation mode of the electron flow velocity was found to be 20 kHz, which was coupled to electrostatic oscillation excited by global ionization instability.« less

Conservatives report, but liberals display, greater happiness.

PubMed

Wojcik, Sean P; Hovasapian, Arpine; Graham, Jesse; Motyl, Matt; Ditto, Peter H

2015-03-13

Research suggesting that political conservatives are happier than political liberals has relied exclusively on self-report measures of subjective well-being. We show that this finding is fully mediated by conservatives' self-enhancing style of self-report (study 1; N = 1433) and then describe three studies drawing from "big data" sources to assess liberal-conservative differences in happiness-related behavior (studies 2 to 4; N = 4936). Relative to conservatives, liberals more frequently used positive emotional language in their speech and smiled more intensely and genuinely in photographs. Our results were consistent across large samples of online survey takers, U.S. politicians, Twitter users, and LinkedIn users. Our findings illustrate the nuanced relationship between political ideology, self-enhancement, and happiness and illuminate the contradictory ways that happiness differences can manifest across behavior and self-reports. Copyright © 2015, American Association for the Advancement of Science.

Does self-efficacy influence recovery and well-being in osteoarthritis patients undergoing joint replacement? A systematic review.

PubMed

Magklara, Eleni; Burton, Christopher R; Morrison, Val

2014-09-01

To investigate the role of self-efficacy in functional recovery and well-being outcomes in osteoarthritis patients, undergoing hip or knee replacement surgery. Studies were identified using MEDLINE via PUB med, PsycINFO and CINAHL from inception to July 2013. Three search strategies that combined key terms of 'self-efficacy', 'functional recovery', 'well-being' and 'joint replacement' were applied. Titles and abstracts were screened for eligibility and, accordingly, potentially eligible studies were retrieved for review. Included studies were assessed in terms of their quality, and data were extracted by two independent reviewers. A narrative synthesis of results was conducted. In total, 836 articles were identified and after electronic de-duplication, 708 articles remained. After screening 15 articles were retrieved as potentially eligible and eight articles were included in the review. Of the eight studies (n = 967 patients), seven had a prospective design and all studies were considered of good quality. No fully conclusive evidence for the influence of self-efficacy upon functional recovery outcomes was found. When the timing of self-efficacy measurement was examined, post-operative self-efficacy was found to be related to functional recovery outcomes. Presurgical self-efficacy was the least consistent predictor of functional outcomes while postoperative self-efficacy was more consistently associated with recovery outcomes such as longer distance ambulation, exercise repetition and frequency, walking speed and disability. © The Author(s) 2014.

Fasting Plasma Glucose, Self-Appraised Diet Quality and Depressive Symptoms: A US-Representative Cross-Sectional Study.

PubMed

Hoare, Erin; Dash, Sarah R; Varsamis, Pia; Jennings, Garry L; Kingwell, Bronwyn A

2017-12-07

Depression and type 2 diabetes (T2D) contribute significantly to global burden of disease and often co-occur. Underpinning type 2 diabetes is poor glycaemic control and glucose is also an obligatory substrate for brain metabolism, with potential implications for cognition, motivation and mood. This research aimed to examine the relationships between fasting plasma glucose and depressive symptoms in a large, population representative sample of US adults, controlling for other demographic and lifestyle behavioural risk factors. Using the 2013-2014 National Health and Nutrition Examination Survey (NHANES) data, this study first investigated the relationship between fasting plasma glucose and mental disorders at a population-level, accounting for demographic, health behavioural and weight-related factors known to co-occur with both type 2 diabetes and mental disorders. Depressive symptoms were derived from the 9-item Patient Health Questionnaire. Fasting plasma glucose was obtained through medical examination and demographic (age, household income, sex) and health characteristics (perceived diet quality, daily time sedentary) were self-reported. Body mass index was calculated from objectively measured height and weight. In the univariate model, higher fasting plasma glucose was associated with greater depressive symptoms among females ( b = 0.24, 95% CI = 0.05, 0.43, p < 0.05), but not males. In the final fully adjusted model, the relationship between fasting plasma glucose and depressive symptoms was non-significant for both males and females. Of all independent variables, self-appraised diet quality was strongly and significantly associated with depressive symptoms and this remained significant when individuals with diabetes were excluded. Although diet quality was self-reported based on individuals' perceptions, these findings are consistent with a role for poor diet in the relationship between fasting plasma glucose and depressive symptoms.

Image dynamic range test and evaluation of Gaofen-2 dual cameras

NASA Astrophysics Data System (ADS)

Zhang, Zhenhua; Gan, Fuping; Wei, Dandan

2015-12-01

In order to fully understand the dynamic range of Gaofen-2 satellite data and support the data processing, application and next satellites development, in this article, we evaluated the dynamic range by calculating some statistics such as maximum ,minimum, average and stand deviation of four images obtained at the same time by Gaofen-2 dual cameras in Beijing area; then the maximum ,minimum, average and stand deviation of each longitudinal overlap of PMS1,PMS2 were calculated respectively for the evaluation of each camera's dynamic range consistency; and these four statistics of each latitudinal overlap of PMS1,PMS2 were calculated respectively for the evaluation of the dynamic range consistency between PMS1 and PMS2 at last. The results suggest that there is a wide dynamic range of DN value in the image obtained by PMS1 and PMS2 which contains rich information of ground objects; in general, the consistency of dynamic range between the single camera images is in close agreement, but also a little difference, so do the dual cameras. The consistency of dynamic range between the single camera images is better than the dual cameras'.

The radiation environment on the surface of Mars - Summary of model calculations and comparison to RAD data.

PubMed

Matthiä, Daniel; Hassler, Donald M; de Wet, Wouter; Ehresmann, Bent; Firan, Ana; Flores-McLaughlin, John; Guo, Jingnan; Heilbronn, Lawrence H; Lee, Kerry; Ratliff, Hunter; Rios, Ryan R; Slaba, Tony C; Smith, Michael; Stoffle, Nicholas N; Townsend, Lawrence W; Berger, Thomas; Reitz, Günther; Wimmer-Schweingruber, Robert F; Zeitlin, Cary

2017-08-01

The radiation environment at the Martian surface is, apart from occasional solar energetic particle events, dominated by galactic cosmic radiation, secondary particles produced in their interaction with the Martian atmosphere and albedo particles from the Martian regolith. The highly energetic primary cosmic radiation consists mainly of fully ionized nuclei creating a complex radiation field at the Martian surface. This complex field, its formation and its potential health risk posed to astronauts on future manned missions to Mars can only be fully understood using a combination of measurements and model calculations. In this work the outcome of a workshop held in June 2016 in Boulder, CO, USA is presented: experimental results from the Radiation Assessment Detector of the Mars Science Laboratory are compared to model results from GEANT4, HETC-HEDS, HZETRN, MCNP6, and PHITS. Charged and neutral particle spectra and dose rates measured between 15 November 2015 and 15 January 2016 and model results calculated for this time period are investigated. Copyright © 2017 The Committee on Space Research (COSPAR). All rights reserved.

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.

Relativistic initial conditions for N-body simulations

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

Fidler, Christian; Tram, Thomas; Crittenden, Robert

2017-06-01

Initial conditions for (Newtonian) cosmological N-body simulations are usually set by re-scaling the present-day power spectrum obtained from linear (relativistic) Boltzmann codes to the desired initial redshift of the simulation. This back-scaling method can account for the effect of inhomogeneous residual thermal radiation at early times, which is absent in the Newtonian simulations. We analyse this procedure from a fully relativistic perspective, employing the recently-proposed Newtonian motion gauge framework. We find that N-body simulations for ΛCDM cosmology starting from back-scaled initial conditions can be self-consistently embedded in a relativistic space-time with first-order metric potentials calculated using a linear Boltzmann code.more » This space-time coincides with a simple ''N-body gauge'' for z < 50 for all observable modes. Care must be taken, however, when simulating non-standard cosmologies. As an example, we analyse the back-scaling method in a cosmology with decaying dark matter, and show that metric perturbations become large at early times in the back-scaling approach, indicating a breakdown of the perturbative description. We suggest a suitable ''forwards approach' for such cases.« less

ClassLess: A Comprehensive Database of Young Stellar Objects

NASA Astrophysics Data System (ADS)

Hillenbrand, Lynne A.; baliber, nairn

2015-08-01

We have designed and constructed a database intended to house catalog and literature-published measurements of Young Stellar Objects (YSOs) within ~1 kpc of the Sun. ClassLess, so called because it includes YSOs in all stages of evolution, is a relational database in which user interaction is conducted via HTML web browsers, queries are performed in scientific language, and all data are linked to the sources of publication. Each star is associated with a cluster (or clusters), and both spatially resolved and unresolved measurements are stored, allowing proper use of data from multiple star systems. With this fully searchable tool, myriad ground- and space-based instruments and surveys across wavelength regimes can be exploited. In addition to primary measurements, the database self consistently calculates and serves higher level data products such as extinction, luminosity, and mass. As a result, searches for young stars with specific physical characteristics can be completed with just a few mouse clicks. We are in the database population phase now, and are eager to engage with interested experts worldwide on local galactic star formation and young stellar populations.

Investigating EMIC Wave Dynamics with RAM-SCB-E

NASA Astrophysics Data System (ADS)

Jordanova, V. K.; Fu, X.; Henderson, M. G.; Morley, S.; Welling, D. T.; Yu, Y.

2017-12-01

The distribution of ring current ions and electrons in the inner magnetosphere depends strongly on their transport in realistic electric (E) and magnetic (B) fields and concurrent energization or loss. To investigate the high variability of energetic particle (H+, He+, O+, and electron) fluxes during storms selected by the GEM Surface Charging Challenge, we use our kinetic ring current model (RAM) two-way coupled with a 3-D magnetic field code (SCB). This model was just extended to include electric field calculations, making it a unique, fully self-consistent, anisotropic ring current-atmosphere interactions model, RAM-SCB-E. Recently we investigated electromagnetic ion cyclotron (EMIC) instability in a local plasma using both linear theory and nonlinear hybrid simulations and derived a scaling formula that relates the saturation EMIC wave amplitude to initial plasma conditions. Global dynamic EMIC wave maps obtained with our RAM-SCB-E model using this scaling will be presented and compared with statistical models. These plasma waves can affect significantly both ion and electron precipitation into the atmosphere and the subsequent patterns of ionospheric conductance, as well as the global ring current dynamics.

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

Reducing a cortical network to a Potts model yields storage capacity estimates

NASA Astrophysics Data System (ADS)

Naim, Michelangelo; Boboeva, Vezha; Kang, Chol Jun; Treves, Alessandro

2018-04-01

An autoassociative network of Potts units, coupled via tensor connections, has been proposed and analysed as an effective model of an extensive cortical network with distinct short- and long-range synaptic connections, but it has not been clarified in what sense it can be regarded as an effective model. We draw here the correspondence between the two, which indicates the need to introduce a local feedback term in the reduced model, i.e. in the Potts network. An effective model allows the study of phase transitions. As an example, we study the storage capacity of the Potts network with this additional term, the local feedback w, which contributes to drive the activity of the network towards one of the stored patterns. The storage capacity calculation, performed using replica tools, is limited to fully connected networks, for which a Hamiltonian can be defined. To extend the results to the case of intermediate partial connectivity, we also derive the self-consistent signal-to-noise analysis for the Potts network; and finally we discuss the implications for semantic memory in humans.

Galactic scale gas flows in colliding galaxies: 3-dimensional, N-body/hydrodynamics experiments

NASA Technical Reports Server (NTRS)

Lamb, Susan A.; Gerber, Richard A.; Balsara, Dinshaw S.

1994-01-01

We present some results from three dimensional computer simulations of collisions between models of equal mass galaxies, one of which is a rotating, disk galaxy containing both gas and stars and the other is an elliptical containing stars only. We use fully self consistent models in which the halo mass is 2.5 times that of the disk. In the experiments we have varied the impact parameter between zero (head on) and 0.9R (where R is the radius of the disk), for impacts perpendicular to the disk plane. The calculations were performed on a Cray 2 computer using a combined N-body/smooth particle hydrodynamics (SPH) program. The results show the development of complicated flows and shock structures in the direction perpendicular to the plane of the disk and the propagation outwards of a density wave in both the stars and the gas. The collisional nature of the gas results in a sharper ring than obtained for the star particles, and the development of high volume densities and shocks.

Statistical Mechanical Theory of Coupled Slow Dynamics in Glassy Polymer-Molecule Mixtures

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

The microscopic Elastically Collective Nonlinear Langevin Equation theory of activated relaxation in one-component supercooled liquids and glasses is generalized to polymer-molecule mixtures. The key idea is to account for dynamic coupling between molecule and polymer segment motion. For describing the molecule hopping event, a temporal casuality condition is formulated to self-consistently determine a dimensionless degree of matrix distortion relative to the molecule jump distance based on the concept of coupled dynamic free energies. Implementation for real materials employs an established Kuhn sphere model of the polymer liquid and a quantitative mapping to a hard particle reference system guided by the experimental equation-of-state. The theory makes predictions for the mixture dynamic shear modulus, activated relaxation time and diffusivity of both species, and mixture glass transition temperature as a function of molecule-Kuhn segment size ratio and attraction strength, composition and temperature. Model calculations illustrate the dynamical behavior in three distinct mixture regimes (fully miscible, bridging, clustering) controlled by the molecule-polymer interaction or chi-parameter. Applications to specific experimental systems will be discussed.

Theoretical characterization of the potential energy surface for NH + NO

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1993-01-01

The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

Electron propagator calculations on the ionization energies of CrH -, MnH - and FeH -

NASA Astrophysics Data System (ADS)

Lin, Jyh-Shing; Ortiz, J. V.

1990-08-01

Electron propagator calculations with unrestricted Hartree-Fock reference states yield the ionization energies of the title anions. Spin contamination in the anionic reference state is small, enabling the use of second-and third-order self-energies in the Dyson equation. Feynman-Dyson amplitudes for these ionizations are essentially identical to canonical spin-orbitals. For most of the final states, these consist of an antibonding combination of an sp metal hybrid, polarized away from the hydrogen, and hydroegen s functions. In one case, the Feynman-Dyson amplitude consists of nonbonding d functions. Calculated ionization energies are within 0.5 eV of experiment.

Understanding the many-body expansion for large systems. I. Precision considerations

NASA Astrophysics Data System (ADS)

Richard, Ryan M.; Lao, Ka Un; Herbert, John M.

2014-07-01

Electronic structure methods based on low-order "n-body" expansions are an increasingly popular means to defeat the highly nonlinear scaling of ab initio quantum chemistry calculations, taking advantage of the inherently distributable nature of the numerous subsystem calculations. Here, we examine how the finite precision of these subsystem calculations manifests in applications to large systems, in this case, a sequence of water clusters ranging in size up to (H_2O)_{47}. Using two different computer implementations of the n-body expansion, one fully integrated into a quantum chemistry program and the other written as a separate driver routine for the same program, we examine the reproducibility of total binding energies as a function of cluster size. The combinatorial nature of the n-body expansion amplifies subtle differences between the two implementations, especially for n ⩾ 4, leading to total energies that differ by as much as several kcal/mol between two implementations of what is ostensibly the same method. This behavior can be understood based on a propagation-of-errors analysis applied to a closed-form expression for the n-body expansion, which is derived here for the first time. Discrepancies between the two implementations arise primarily from the Coulomb self-energy correction that is required when electrostatic embedding charges are implemented by means of an external driver program. For reliable results in large systems, our analysis suggests that script- or driver-based implementations should read binary output files from an electronic structure program, in full double precision, or better yet be fully integrated in a way that avoids the need to compute the aforementioned self-energy. Moreover, four-body and higher-order expansions may be too sensitive to numerical thresholds to be of practical use in large systems.

Understanding the many-body expansion for large systems. I. Precision considerations

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

Richard, Ryan M.; Lao, Ka Un; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2014-07-07

Electronic structure methods based on low-order “n-body” expansions are an increasingly popular means to defeat the highly nonlinear scaling of ab initio quantum chemistry calculations, taking advantage of the inherently distributable nature of the numerous subsystem calculations. Here, we examine how the finite precision of these subsystem calculations manifests in applications to large systems, in this case, a sequence of water clusters ranging in size up to (H{sub 2}O){sub 47}. Using two different computer implementations of the n-body expansion, one fully integrated into a quantum chemistry program and the other written as a separate driver routine for the same program,more » we examine the reproducibility of total binding energies as a function of cluster size. The combinatorial nature of the n-body expansion amplifies subtle differences between the two implementations, especially for n ⩾ 4, leading to total energies that differ by as much as several kcal/mol between two implementations of what is ostensibly the same method. This behavior can be understood based on a propagation-of-errors analysis applied to a closed-form expression for the n-body expansion, which is derived here for the first time. Discrepancies between the two implementations arise primarily from the Coulomb self-energy correction that is required when electrostatic embedding charges are implemented by means of an external driver program. For reliable results in large systems, our analysis suggests that script- or driver-based implementations should read binary output files from an electronic structure program, in full double precision, or better yet be fully integrated in a way that avoids the need to compute the aforementioned self-energy. Moreover, four-body and higher-order expansions may be too sensitive to numerical thresholds to be of practical use in large systems.« less

Multi-charge-state molecular dynamics and self-diffusion coefficient in the warm dense matter regime

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Hou, Yong; Kang, Dongdong; Gao, Cheng; Jin, Fengtao; Yuan, Jianmin

2018-01-01

We present a multi-ion molecular dynamics (MIMD) simulation and apply it to calculating the self-diffusion coefficients of ions with different charge-states in the warm dense matter (WDM) regime. First, the method is used for the self-consistent calculation of electron structures of different charge-state ions in the ion sphere, with the ion-sphere radii being determined by the plasma density and the ion charges. The ionic fraction is then obtained by solving the Saha equation, taking account of interactions among different charge-state ions in the system, and ion-ion pair potentials are computed using the modified Gordon-Kim method in the framework of temperature-dependent density functional theory on the basis of the electron structures. Finally, MIMD is used to calculate ionic self-diffusion coefficients from the velocity correlation function according to the Green-Kubo relation. A comparison with the results of the average-atom model shows that different statistical processes will influence the ionic diffusion coefficient in the WDM regime.

Self-consistent geodesic equation and quantum tunneling from charged AdS black holes

NASA Astrophysics Data System (ADS)

Deng, Gao-Ming

2017-12-01

Some urgent shortcomings in previous derivations of geodesic equations are remedied in this paper. In contrast to the unnatural and awkward treatment in previous works, here we derive the geodesic equations of massive and massless particles in a unified and self- consistent manner. Furthermore, we extend to investigate the Hawking radiation via tunneling from charged black holes in the context of AdS spacetime. Of special interest, the application of the first law of black hole thermodynamics in tunneling integration manifestly simplifies the calculation.

Inner Core Anisotropy: Can Seismic Observations be Reconciled with Ab Initio Calculations of Elasticity?

NASA Astrophysics Data System (ADS)

Song, X.; Jordan, T. H.

2016-12-01

Body-wave and normal-mode observations have revealed an inner-core structure that is radially layered, axially anisotropic, and hemispherically asymmetric. Previous theoretical studies have examined the consistency of these features with the elasticity of iron crystals thought to dominate inner-core composition, but a fully consistent model has been elusive. Here we compare the seismic observation with effective-medium models derived from ab initio calculations of the elasticity tensors for hcp-Fe and bcc-Fe. Our estimates are based on Jordan's (GJI, 2015) effective medium theory, which is derived from a self-consistent, second-order Born approximation. The theory provides closed-form expressions for the effective elastic parameters of 3D anisotropic, heterogeneous media in which the local anisotropy is a constant hexagonal stiffness tensor C stochastically oriented about a constant symmetry axis \\hat{s} and the statistics of the small-scale heterogeneities are transversely isotropic in the plane perpendicular to \\hat{s}. The stochastic model is then described by a dimensionless "aspect ratio of the heterogeneity", 0 ≤ η < ∞, and a dimensionless "orientation ratio of the anisotropy", 0 ≤ ξ < ∞. The latter determines the degree to which the axis of C is aligned with \\hat{s}. We compute the loci of models with \\hat{s} oriented along the Earth's rotational axis ( \\hat{s} = north) by varying ξ and η for various ab initio estimates of C. We show that a lot of widely used estimates of C are inconsistent with most published normal-mode models of inner-core anisotropy. In particular, if the P-wave fast axis aligns with the rotational axis, which is required to satisfy the body-wave observations, then these hcp-Fe models predict that the fast polarization of the S waves is in the plane perpendicular to \\hat{s}, which disagrees with most normal-mode models. We have attempted to resolve this discrepancy by examining alternative hcp-Fe models, including radially anisotropic distributions of stochastic anisotropy and heterogeneity (i.e., where \\hat{s} = \\hat{r}), as well as bcc-Fe models. Our calculations constrain the form of C needed to satisfy the seismological inferences.

Microscopic theory of the superconducting gap in the quasi-one-dimensional organic conductor (TMTSF) 2ClO4 : Model derivation and two-particle self-consistent analysis

NASA Astrophysics Data System (ADS)

Aizawa, Hirohito; Kuroki, Kazuhiko

2018-03-01

We present a first-principles band calculation for the quasi-one-dimensional (Q1D) organic superconductor (TMTSF) 2ClO4 . An effective tight-binding model with the TMTSF molecule to be regarded as the site is derived from a calculation based on maximally localized Wannier orbitals. We apply a two-particle self-consistent (TPSC) analysis by using a four-site Hubbard model, which is composed of the tight-binding model and an onsite (intramolecular) repulsive interaction, which serves as a variable parameter. We assume that the pairing mechanism is mediated by the spin fluctuation, and the sign of the superconducting gap changes between the inner and outer Fermi surfaces, which correspond to a d -wave gap function in a simplified Q1D model. With the parameters we adopt, the critical temperature for superconductivity estimated by the TPSC approach is approximately 1 K, which is consistent with experiment.

The reliability of prayer-based self-efficacy scale to assess self-confidence of Muslims with low back pain.

PubMed

Al-Obaidi, Saud; Wall, James C; Mulekar, Madhuri S; Al-Mutairie, Rebecca

2012-06-01

Low back pain (LBP) may challenge an individual's self-confidence to perform usual daily activities such as Islamic daily prayer. Existing self-efficacy scales may not be appropriate to assess individual's self-confidence to perform Islamic prayers. This study aimed to develop a scale to assess self-confidence to prepare and perform Islamic prayer in the presence of LBP, the Islamic Prayer-based Self-efficacy Scale (IpbSeS), and to determine its consistency. The IpbSeS consists of three parts: pre-prayer preparation, getting to and from the mosque, and positions and movements during prayer. On a scale of 0 to 6, 0 indicates 'not at all confident' and 6 'fully confident'. Sixty individuals with LBP gave their responses on two different visits. Pain intensity was assessed by the Visual Analogue Scale (VAS), and the pain intensity changes were assessed using a seven-point global patient rating scale. Descriptive statistics, Pearson's correlation coefficient, Wilcoxon test and t-test were used in the analysis (alpha set at 0.05). VAS scores did not differ significantly between visits. No association was found between VAS and age (r = 0.039, p = 0.77) and between VAS and body mass index (BMI; r = 0.06, p = 0. 67). All 28 questions have consistent responses on two visits (0.75 ≤ r ≤ 0.99, p < 0.001 for all) indicating a very high reliability. IpbSeS appears to be a reliable instrument to assess the self-confidence of Muslims in the presence of LBP to pray. Copyright © 2011 John Wiley & Sons, Ltd.

Cyclic density functional theory: A route to the first principles simulation of bending in nanostructures

NASA Astrophysics Data System (ADS)

Banerjee, Amartya S.; Suryanarayana, Phanish

2016-11-01

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) - a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide - a trend which can be ascribed to the variation in effective thickness of these materials. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.

The self-consistency model of subjective confidence.

PubMed

Koriat, Asher

2012-01-01

How do people monitor the correctness of their answers? A self-consistency model is proposed for the process underlying confidence judgments and their accuracy. In answering a 2-alternative question, participants are assumed to retrieve a sample of representations of the question and base their confidence on the consistency with which the chosen answer is supported across representations. Confidence is modeled by analogy to the calculation of statistical level of confidence (SLC) in testing hypotheses about a population and represents the participant's assessment of the likelihood that a new sample will yield the same choice. Assuming that participants draw representations from a commonly shared item-specific population of representations, predictions were derived regarding the function relating confidence to inter-participant consensus and intra-participant consistency for the more preferred (majority) and the less preferred (minority) choices. The predicted pattern was confirmed for several different tasks. The confidence-accuracy relationship was shown to be a by-product of the consistency-correctness relationship: It is positive because the answers that are consistently chosen are generally correct, but negative when the wrong answers tend to be favored. The overconfidence bias stems from the reliability-validity discrepancy: Confidence monitors reliability (or self-consistency), but its accuracy is evaluated in calibration studies against correctness. Simulation and empirical results suggest that response speed is a frugal cue for self-consistency, and its validity depends on the validity of self-consistency in predicting performance. Another mnemonic cue-accessibility, which is the overall amount of information that comes to mind-makes an added, independent contribution. Self-consistency and accessibility may correspond to the 2 parameters that affect SLC: sample variance and sample size.

3D Equilibrium Effects Due to RMP Application on DIII-D

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

S. Lazerson, E. Lazarus, S. Hudson, N. Pablant and D. Gates

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon [1]. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC [2] and SPEC [3] codes have been performed for an up-down symmetric shot (142603) in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nestedmore » family of flux surfaces is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

3D Equilibrium Effects Due to RMP Application on DIII-D

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

Lazerson, S.; Lazarus, E.; Hudson, S.

2012-06-20

The mitigation and suppression of edge localized modes (ELMs) through application of resonant magnetic perturbations (RMPs) in Tokamak plasmas is a well documented phenomenon. Vacuum calculations suggest the formation of edge islands and stochastic regions when RMPs are applied to the axisymmetric equilibria. Self-consistent calculations of the plasma equilibrium with the VMEC and SPEC codes have been performed for an up-down symmetric shot in DIII-D. In these codes, a self-consistent calculation of the plasma response due to the RMP coils is calculated. The VMEC code globally enforces the constraints of ideal MHD; consequently, a continuously nested family of flux surfacesmore » is enforced throughout the plasma domain. This approach necessarily precludes the observation of islands or field-line chaos. The SPEC code relaxes the constraints of ideal MHD locally, and allows for islands and field line chaos at or near the rational surfaces. Equilibria with finite pressure gradients are approximated by a set of discrete "ideal-interfaces" at the most irrational flux surfaces and where the strongest pressure gradients are observed. Both the VMEC and SPEC calculations are initialized from EFIT reconstructions of the plasma that are consistent with the experimental pressure and current profiles. A 3D reconstruction using the STELLOPT code, which fits VMEC equilibria to experimental measurements, has also been performed. Comparisons between the equilibria generated by the 3D codes and between STELLOPT and EFIT are presented.« less

Self-consistent many-electron theory of electron work functions and surface potential characteristics for selected metals

NASA Technical Reports Server (NTRS)

Smith, J. R.

1969-01-01

Electron work functions, surface potentials, and electron number density distributions and electric fields in the surface region of 26 metals were calculated from first principles within the free electron model. Calculation proceeded from an expression of the total energy as a functional of the electron number density, including exchange and correlation energies, as well as a first inhomogeneity term. The self-consistent solution was obtained via a variational procedure. Surface barriers were due principally to many-body effects; dipole barriers were small only for some alkali metals, becoming quite large for the transition metals. Surface energies were inadequately described by this model, which neglects atomistic effects. Reasonable results were obtained for electron work functions and surface potential characteristics, maximum electron densities varying by a factor of over 60.

First-principles studies of electronic, transport and bulk properties of pyrite FeS2

NASA Astrophysics Data System (ADS)

Banjara, Dipendra; Mbolle, Augustine; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We present results of ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of pyrite FeS2. We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism, following the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method requires successive, self consistent calculations with increasing basis sets to reach the ground state of the system under study. We report the band structure, the band gap, total and partial densities of states, effective masses, and the bulk modulus. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Intersubband Transitions in InAs/AlSb Quantum Wells

NASA Technical Reports Server (NTRS)

Li, J.; Koloklov, K.; Ning, C. Z.; Larraber, D. C.; Khodaparast, G. A.; Kono, J.; Ueda, K.; Nakajima, Y.; Sasa, S.; Inoue, M.

2003-01-01

We have studied intersubband transitions in InAs/AlSb quantum wells experimentally and theoretically. Experimentally, we performed polarization-resolved infrared absorption spectroscopy to measure intersubband absorption peak frequencies and linewidths as functions of temperature (from 4 K to room temperature) and quantum well width (from a few nm to 10 nm). To understand experimental results, we performed a self-consistent 8-band k-p band-structure calculation including spatial charge separation. Based on the calculated band structure, we developed a set of density matrix equations to compute TE and TM optical transitions self-consistently, including both interband and intersubband channels. This density matrix formalism is also ideal for the inclusion of various many-body effects, which are known to be important for intersubband transitions. Detailed comparison between experimental data and theoretical simulations is presented.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.

Velocity and stress autocorrelation decay in isothermal dissipative particle dynamics

NASA Astrophysics Data System (ADS)

Chaudhri, Anuj; Lukes, Jennifer R.

2010-02-01

The velocity and stress autocorrelation decay in a dissipative particle dynamics ideal fluid model is analyzed in this paper. The autocorrelation functions are calculated at three different friction parameters and three different time steps using the well-known Groot/Warren algorithm and newer algorithms including self-consistent leap-frog, self-consistent velocity Verlet and Shardlow first and second order integrators. At low friction values, the velocity autocorrelation function decays exponentially at short times, shows slower-than exponential decay at intermediate times, and approaches zero at long times for all five integrators. As friction value increases, the deviation from exponential behavior occurs earlier and is more pronounced. At small time steps, all the integrators give identical decay profiles. As time step increases, there are qualitative and quantitative differences between the integrators. The stress correlation behavior is markedly different for the algorithms. The self-consistent velocity Verlet and the Shardlow algorithms show very similar stress autocorrelation decay with change in friction parameter, whereas the Groot/Warren and leap-frog schemes show variations at higher friction factors. Diffusion coefficients and shear viscosities are calculated using Green-Kubo integration of the velocity and stress autocorrelation functions. The diffusion coefficients match well-known theoretical results at low friction limits. Although the stress autocorrelation function is different for each integrator, fluctuates rapidly, and gives poor statistics for most of the cases, the calculated shear viscosities still fall within range of theoretical predictions and nonequilibrium studies.

Iron Spin Crossover in the New Hexagonal Aluminous (NAL) Phase

NASA Astrophysics Data System (ADS)

Hsu, H.

2017-12-01

The new hexagonal aluminous (NAL) phase, chemical formula AB2C6O12 (A = Na+, K+, Ca2+; B = Mg2+, Fe2+, Fe3+; C = Al3+, Si4+, Fe3+), is considered a major component ( 20 vol%) of mid-ocean ridge basalt (MORB) at lower-mantle conditions. Given that MORB can be transported back into the Earth's lower mantle via subduction, a thorough knowledge of the NAL phase is essential to fully understand the fate of subducted MORB and its role in mantle dynamics and heterogeneity. In this presentation, the complicated spin crossover of the Fe-bearing NAL phase will be discussed based on a series of first-principles calculations [1], in which the local density approximation + self-consistent Hubbard U (LDA+Usc) method was adopted. As revealed by these calculations, only the ferric iron (Fe3+) substituting Al/Si in the octahedral (C) site undergoes a crossover from the high-spin (HS) to the low-spin (LS) state at 40 GPa, while iron substituting Mg in the trigonal-prismatic (B) site remains in the HS state, regardless of its oxidation state (Fe2+ or Fe3+). The volume/elastic anomalies, iron nuclear quadrupole splittings, and crystal field spltting determined by calculations are in great agreement with experiments [2,3]. The calculations further predict that the HS-LS transition pressure of the NAL phase barely increases with temperature due to the three nearly degenerate LS states of Fe3+, suggesting that the elastic anomalies of this mineral can occur at the top lower mantle. [1] H. Hsu, Phys. Rev. B 95, 020406(R) (2017). [2] Y. Wu et al. Earth Planet. Sci. Lett. 434, 91-100 (2016). [3] S. S. Lobanov et al., J. Geophys. Res. Solid Earth 122, 3565 (2017).

Post-Newtonian parameters γ and β of scalar-tensor gravity for a homogeneous gravitating sphere

NASA Astrophysics Data System (ADS)

Hohmann, Manuel; Schärer, Andreas

2017-11-01

We calculate the parameters γ and β in the parametrized post-Newtonian (PPN) formalism for scalar-tensor gravity (STG) with an arbitrary potential, under the assumption that the source matter is given by a nonrotating sphere of constant density, pressure, and internal energy. For our calculation we write the STG field equations in a form which is manifestly invariant under conformal transformations of the metric and redefinitions of the scalar field. This easily shows that also the obtained PPN parameters are invariant under such transformations. Our result is consistent with the expectation that STG is a fully conservative theory, i.e., only γ and β differ from their general relativity values γ =β =1 , which indicates the absence of preferred frame and preferred location effects. We find that the values of the PPN parameters depend on both the radius of the gravitating mass source and the distance between the source and the observer. Most interestingly, we find that also at large distances from the source β does not approach β =1 , but receives corrections due to a modified gravitational self-energy of the source. Finally, we compare our result to a number of measurements of γ and β in the Solar System. We find that in particular measurements of β improve the previously obtained bounds on the theory parameters, due to the aforementioned long-distance corrections.

Molecular dynamics study of intermediate phase of long chain alkyl sulfonate/water systems.

PubMed

Poghosyan, Armen H; Arsenyan, Levon H; Shahinyan, Aram A

2013-01-08

Using atomic level simulation we aimed to investigate various intermediate phases of the long chain alkyl sulfonate/water system. Overall, about 800 ns parallel molecular dynamics simulation study was conducted for a surfactant/water system consisting of 128 sodium pentadecyl sulfonate and 2251 water molecules. The GROMACS software code with united atom force field was applied. Despite some differences, the analysis of main structural parameters is in agreement with X-ray experimental findings. The mechanism of self-assembly of SPDS molecules was also examined. At T = 323 K we obtained both tilted fully interdigitated and liquid crystalline-like disordered hydrocarbon chains; hence, the presence of either gel phase that coexists with a lamellar phase or metastable gel phase with fraction of gauche configuration can be assumed. Further increase of temperature revealed that the system underwent a transition to a lamellar phase, which was clearly identified by the presence of fully disordered hydrocarbon chains. The transition from gel-to-fluid phase was implemented by simulated annealing treatment, and the phase transition point at T = 335 K was identified. The surfactant force field in its presented set is surely enabled to fully demonstrate the mechanism of self-assembly and the behavior of phase transition making it possible to get important information around the phase transition point.

Consistent Pl Analysis of Aqueous Uranium-235 Critical Assemblies

NASA Technical Reports Server (NTRS)

Fieno, Daniel

1961-01-01

The lethargy-dependent equations of the consistent Pl approximation to the Boltzmann transport equation for slowing down neutrons have been used as the basis of an IBM 704 computer program. Some of the effects included are (1) linearly anisotropic center of mass elastic scattering, (2) heavy element inelastic scattering based on the evaporation model of the nucleus, and (3) optional variation of the buckling with lethargy. The microscopic cross-section data developed for this program covered 473 lethargy points from lethargy u = 0 (10 Mev) to u = 19.8 (0.025 ev). The value of the fission neutron age in water calculated here is 26.5 square centimeters; this value is to be compared with the recent experimental value given as 27.86 square centimeters. The Fourier transform of the slowing-down kernel for water to indium resonance energy calculated here compared well with the Fourier transform of the kernel for water as measured by Hill, Roberts, and Fitch. This method of calculation has been applied to uranyl fluoride - water solution critical assemblies. Theoretical results established for both unreflected and fully reflected critical assemblies have been compared with available experimental data. The theoretical buckling curve derived as a function of the hydrogen to uranium-235 atom concentration for an energy-independent extrapolation distance was successful in predicting the critical heights of various unreflected cylindrical assemblies. The critical dimensions of fully water-reflected cylindrical assemblies were reasonably well predicted using the theoretical buckling curve and reflector savings for equivalent spherical assemblies.

Two Way Coupling RAM-SCB to the Space Weather Modeling Framework

NASA Astrophysics Data System (ADS)

Welling, D. T.; Jordanova, V. K.; Zaharia, S. G.; Toth, G.

2010-12-01

The Ring current Atmosphere interaction Model with Self-Consistently calculated 3D Magnetic field (RAM-SCB) has been used to successfully study inner magnetosphere dynamics during different solar wind and magnetosphere conditions. Recently, one way coupling of RAM-SCB with the Space Weather Modeling Framework (SWMF) has been achieved to replace all data or empirical inputs with those obtained through first-principles-based codes: magnetic field and plasma flux outer boundary conditions are provided by the Block Adaptive Tree Solar wind Roe-type Upwind Scheme (BATS-R-US) MHD code, convection electric field is provided by the Ridley Ionosphere Model (RIM), and ion composition is provided by the Polar Wind Outflow Model (PWOM) combined with a multi-species MHD approach. These advances, though creating a powerful inner magnetosphere virtual laboratory, neglect the important mechanisms through which the ring current feeds back into the whole system, primarily the stretching of the magnetic field lines and shielding of the convection electric field through strong region two Field Aligned Currents (FACs). In turn, changing the magnetosphere in this way changes the evolution of the ring current. To address this shortcoming, the coupling has been expanded to include feedback from RAM-SCB to the other coupled codes: region two FACs are returned to the RIM while total plasma pressure is used to nudge the MHD solution towards the RAM-SCB values. The impacts of the two way coupling are evaluated on three levels: the global magnetospheric level, focusing on the impact on the ionosphere and the shape of the magnetosphere, the regional level, examining the impact on the development of the ring current in terms of energy density, anisotropy, and plasma distribution, and the local level to compare the new results to in-situ measurements of magnetic and electric field and plasma. The results will also be compared to past simulations using the one way coupling and no coupling whatsoever. This work is the first to fully couple an anisotropic kinetic ring current code with a self-consistently calculated magnetic field to a set of global models.

Particle-in-Cell Modeling of Magnetron Sputtering Devices

NASA Astrophysics Data System (ADS)

Cary, John R.; Jenkins, T. G.; Crossette, N.; Stoltz, Peter H.; McGugan, J. M.

2017-10-01

In magnetron sputtering devices, ions arising from the interaction of magnetically trapped electrons with neutral background gas are accelerated via a negative voltage bias to strike a target cathode. Neutral atoms ejected from the target by such collisions then condense on neighboring material surfaces to form a thin coating of target material; a variety of industrial applications which require thin surface coatings are enabled by this plasma vapor deposition technique. In this poster we discuss efforts to simulate various magnetron sputtering devices using the Vorpal PIC code in 2D axisymmetric cylindrical geometry. Field solves are fully self-consistent, and discrete models for sputtering, secondary electron emission, and Monte Carlo collisions are included in the simulations. In addition, the simulated device can be coupled to an external feedback circuit. Erosion/deposition profiles and steady-state plasma parameters are obtained, and modifications due to self consistency are seen. Computational performance issues are also discussed. and Tech-X Corporation.

GW and Bethe-Salpeter study of small water clusters

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

Blase, Xavier, E-mail: xavier.blase@neel.cnrs.fr; Boulanger, Paul; Bruneval, Fabien

We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H{sub 2}O){sub n} water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green’s function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G{sub 0}W{sub 0}@PBE or G{sub 0}W{sub 0}@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G{sub 0}W{sub 0} description ofmore » the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G{sub 0}W{sub 0} and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.« less

Self-organization of developing embryo using scale-invariant approach

PubMed Central

2011-01-01

Background Self-organization is a fundamental feature of living organisms at all hierarchical levels from molecule to organ. It has also been documented in developing embryos. Methods In this study, a scale-invariant power law (SIPL) method has been used to study self-organization in developing embryos. The SIPL coefficient was calculated using a centro-axial skew symmetrical matrix (CSSM) generated by entering the components of the Cartesian coordinates; for each component, one CSSM was generated. A basic square matrix (BSM) was constructed and the determinant was calculated in order to estimate the SIPL coefficient. This was applied to developing C. elegans during early stages of embryogenesis. The power law property of the method was evaluated using the straight line and Koch curve and the results were consistent with fractal dimensions (fd). Diffusion-limited aggregation (DLA) was used to validate the SIPL method. Results and conclusion The fractal dimensions of both the straight line and Koch curve showed consistency with the SIPL coefficients, which indicated the power law behavior of the SIPL method. The results showed that the ABp sublineage had a higher SIPL coefficient than EMS, indicating that ABp is more organized than EMS. The fd determined using DLA was higher in ABp than in EMS and its value was consistent with type 1 cluster formation, while that in EMS was consistent with type 2. PMID:21635789

Self-organization of developing embryo using scale-invariant approach.

PubMed

Tiraihi, Ali; Tiraihi, Mujtaba; Tiraihi, Taki

2011-06-03

Self-organization is a fundamental feature of living organisms at all hierarchical levels from molecule to organ. It has also been documented in developing embryos. In this study, a scale-invariant power law (SIPL) method has been used to study self-organization in developing embryos. The SIPL coefficient was calculated using a centro-axial skew symmetrical matrix (CSSM) generated by entering the components of the Cartesian coordinates; for each component, one CSSM was generated. A basic square matrix (BSM) was constructed and the determinant was calculated in order to estimate the SIPL coefficient. This was applied to developing C. elegans during early stages of embryogenesis. The power law property of the method was evaluated using the straight line and Koch curve and the results were consistent with fractal dimensions (fd). Diffusion-limited aggregation (DLA) was used to validate the SIPL method. The fractal dimensions of both the straight line and Koch curve showed consistency with the SIPL coefficients, which indicated the power law behavior of the SIPL method. The results showed that the ABp sublineage had a higher SIPL coefficient than EMS, indicating that ABp is more organized than EMS. The fd determined using DLA was higher in ABp than in EMS and its value was consistent with type 1 cluster formation, while that in EMS was consistent with type 2. © 2011 Tiraihi et al; licensee BioMed Central Ltd.

Sources of self-efficacy belief: development and validation of two scales.

PubMed

Liu, Ou Lydia; Wilson, Mark

2010-01-01

Self-efficacy belief has been an instrumental affective factor in predicting student behavior and achievement in academic settings. Although there is abundant literature on efficacy belief per se, the sources of efficacy belief have not been fully researched. Very few instruments exist to quantify the sources of efficacy-beliefs. To fill this void, we developed two scales for the two main sources of self-efficacy belief: past performance and social persuasion. Pilot test data were collected from 255 middle school students. A self-efficacy measure was also administered to the students as a criterion measure. The Rasch rating scale model was used to analyze the data. Information on item fit, item design, content validity, external validity, internal consistency, and person separation reliability was examined. The two scales displayed satisfactory psychometric properties. Applications and limitations of these two scales are also discussed.

Self-consistent theory of atomic Fermi gases with a Feshbach resonance at the superfluid transition

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

Liu Xiaji; Hu Hui

2005-12-15

A self-consistent theory is derived to describe the BCS-Bose-Einstein-condensate crossover for a strongly interacting Fermi gas with a Feshbach resonance. In the theory the fluctuation of the dressed molecules, consisting of both preformed Cooper pairs and 'bare' Feshbach molecules, has been included within a self-consistent T-matrix approximation, beyond the Nozieres and Schmitt-Rink strategy considered by Ohashi and Griffin. The resulting self-consistent equations are solved numerically to investigate the normal-state properties of the crossover at various resonance widths. It is found that the superfluid transition temperature T{sub c} increases monotonically at all widths as the effective interaction between atoms becomes moremore » attractive. Furthermore, a residue factor Z{sub m} of the molecule's Green function and a complex effective mass have been determined to characterize the fraction and lifetime of Feshbach molecules at T{sub c}. Our many-body calculations of Z{sub m} agree qualitatively well with recent measurments of the gas of {sup 6}Li atoms near the broad resonance at 834 G. The crossover from narrow to broad resonances has also been studied.« less

Mn-salen@MIL101(Al): a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach.

PubMed

Bogaerts, Thomas; Van Yperen-De Deyne, Andy; Liu, Ying-Ya; Lynen, Frederic; Van Speybroeck, Veronique; Van Der Voort, Pascal

2013-09-21

An enantioselective catalyst, consisting of a chiral Mn(III)salen complex entrapped in the MIL-101 metal organic framework, is reported. For the first time, we assemble a robust MOF-cage around a chiral complex. The heterogeneous catalyst shows the same selectivity as the homogeneous complex and is fully recyclable. Theoretical calculations provide insight into this retention of selectivity.

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

NASA Astrophysics Data System (ADS)

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

2016-10-01

We present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses, and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from Γ to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 ± 0.02 eV. We thoroughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accurately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.

Theory verification and numerical benchmarking on neoclassical toroidal viscosity

NASA Astrophysics Data System (ADS)

Wang, Z. R.; Park, J.-K.; Liu, Y. Q.; Logan, N. C.; Menard, J. E.

2013-10-01

Systematic verification and numerical benchmarking has been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications; MARS-K originally calculating the kinetic energy is upgraded to calculate the NTV torque based on the equivalence between kinetic energy and NTV torque; MARS-Q includes smoothly connected NTV formula. The derivation and numerical results both indicate that the imaginary part of kinetic energy calculated by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, it is first time to show the agreement and the correlation between the connected NTV formula and the combined NTV theory in different collisional region. Additionally, both IPEC-PENT and MARS-K indicates the importance of the bounce harmonic resonance which could greatly enhance the NTV torque when E cross B drift frequency reaches the bounce resonance condition. Since MARS-K also has the capability to calculate the plasma response including the kinetic effect self-consistently, the self-consistent NTV torque calculations have also been tested. This work is supported by DOE Contract No. DE-AC02-09CH11466.

Electronic structure and magnetic ordering in manganese hydride

NASA Astrophysics Data System (ADS)

Magnitskaya, M. V.; Kulikov, N. I.

1991-03-01

The self-consistent electron energy bands of antiferromagnetic (AFM) and non-magnetic manganese hydride are calculated using the linear muffintin orbital method (LMTO). The calculated values of equilibrium volume and of magnetic moment on the manganese site are in good agreement with experiment. The Fermi surface of paramagnetic MnH contains two nesting parts, and their superposition gives rise to AFM gap.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.

PubMed

Hassan, Sergio A

2012-08-21

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

NASA Astrophysics Data System (ADS)

Hassan, Sergio A.

2012-08-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

PubMed Central

Hassan, Sergio A.

2012-01-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098

The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach.

PubMed

Rocha, Alexandre B; de Moura, Carlos E V

2011-12-14

Potential energy curves for inner-shell states of nitrogen and carbon dioxide molecules are calculated by inner-shell complete active space self-consistent field (CASSCF) method, which is a protocol, recently proposed, to obtain specifically converged inner-shell states at multiconfigurational level. This is possible since the collapse of the wave function to a low-lying state is avoided by a sequence of constrained optimization in the orbital mixing step. The problem of localization of K-shell states is revisited by calculating their energies at CASSCF level based on both localized and delocalized orbitals. The localized basis presents the best results at this level of calculation. Transition energies are also calculated by perturbation theory, by taking the above mentioned MCSCF function as zeroth order wave function. Values for transition energy are in fairly good agreement with experimental ones. Bond dissociation energies for N(2) are considerably high, which means that these states are strongly bound. Potential curves along ground state normal modes of CO(2) indicate the occurrence of Renner-Teller effect in inner-shell states. © 2011 American Institute of Physics

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Constraining nuclear data via cosmological observations: Neutrino energy transport and big bang nucleosynthesis

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

Paris, Mark W.; Fuller, George M.; Grohs, Evan Bradley

Here, we introduce a new computational capability that moves toward a self-consistent calculation of neutrino transport and nuclear reactions for big bang nucleosynthesis (BBN). Such a self-consistent approach is needed to be able to extract detailed information about nuclear reactions and physics beyond the standard model from precision cosmological observations of primordial nuclides and the cosmic microwave background radiation. We also calculate the evolution of the early universe through the epochs of weak decoupling, weak freeze-out and big bang nucleosynthesis (BBN) by simultaneously coupling a full strong, electromagnetic, and weak nuclear reaction network with a multi-energy group Boltzmann neutrino energymore » transport scheme. The modular structure of our approach allows the dissection of the relative contributions of each process responsible for evolving the dynamics of the early universe. Such an approach allows a detailed account of the evolution of the active neutrino energy distribution functions alongside and self-consistently with the nuclear reactions and entropy/heat generation and flow between the neutrino and photon/electron/positron/baryon plasma components. Our calculations reveal nonlinear feedback in the time evolution of neutrino distribution functions and plasma thermodynamic conditions. We discuss the time development of neutrino spectral distortions and concomitant entropy production and extraction from the plasma. These effects result in changes in the computed values of the BBN deuterium and helium-4 yields that are on the order of a half-percent relative to a baseline standard BBN calculation with no neutrino transport. This is an order of magnitude larger effect than in previous estimates. For particular implementations of quantum corrections in plasma thermodynamics, our calculations show a 0.4% increase in deuterium and a 0.6% decrease in 4He over our baseline. The magnitude of these changes are on the order of uncertainties in the nuclear physics for the case of deuterium and are potentially significant for the error budget of helium in upcoming cosmological observations.« less

Constraining nuclear data via cosmological observations: Neutrino energy transport and big bang nucleosynthesis

NASA Astrophysics Data System (ADS)

Paris, Mark; Fuller, George; Grohs, Evan; Kishimoto, Chad; Vlasenko, Alexey

2017-09-01

We introduce a new computational capability that moves toward a self-consistent calculation of neutrino transport and nuclear reactions for big bang nucleosynthesis (BBN). Such a self-consistent approach is needed to be able to extract detailed information about nuclear reactions and physics beyond the standard model from precision cosmological observations of primordial nuclides and the cosmic microwave background radiation. We calculate the evolution of the early universe through the epochs of weak decoupling, weak freeze-out and big bang nucleosynthesis (BBN) by simultaneously coupling a full strong, electromagnetic, and weak nuclear reaction network with a multi-energy group Boltzmann neutrino energy transport scheme. The modular structure of our approach allows the dissection of the relative contributions of each process responsible for evolving the dynamics of the early universe. Such an approach allows a detailed account of the evolution of the active neutrino energy distribution functions alongside and self-consistently with the nuclear reactions and entropy/heat generation and 'ow between the neutrino and photon/electron/positron/baryon plasma components. Our calculations reveal nonlinear feedback in the time evolution of neutrino distribution functions and plasma thermodynamic conditions. We discuss the time development of neutrino spectral distortions and concomitant entropy production and extraction from the plasma. These e↑ects result in changes in the computed values of the BBN deuterium and helium-4 yields that are on the order of a half-percent relative to a baseline standard BBN calculation with no neutrino transport. This is an order of magnitude larger e↑ect than in previous estimates. For particular implementations of quantum corrections in plasma thermodynamics, our calculations show a 0.4% increase in deuterium and a 0.6% decrease in 4He over our baseline. The magnitude of these changes are on the order of uncertainties in the nuclear physics for the case of deuterium and are potentially signi↓cant for the error budget of helium in upcoming cosmological observations.

Constraining nuclear data via cosmological observations: Neutrino energy transport and big bang nucleosynthesis

DOE PAGES

Paris, Mark W.; Fuller, George M.; Grohs, Evan Bradley; ...

2017-09-13

Here, we introduce a new computational capability that moves toward a self-consistent calculation of neutrino transport and nuclear reactions for big bang nucleosynthesis (BBN). Such a self-consistent approach is needed to be able to extract detailed information about nuclear reactions and physics beyond the standard model from precision cosmological observations of primordial nuclides and the cosmic microwave background radiation. We also calculate the evolution of the early universe through the epochs of weak decoupling, weak freeze-out and big bang nucleosynthesis (BBN) by simultaneously coupling a full strong, electromagnetic, and weak nuclear reaction network with a multi-energy group Boltzmann neutrino energymore » transport scheme. The modular structure of our approach allows the dissection of the relative contributions of each process responsible for evolving the dynamics of the early universe. Such an approach allows a detailed account of the evolution of the active neutrino energy distribution functions alongside and self-consistently with the nuclear reactions and entropy/heat generation and flow between the neutrino and photon/electron/positron/baryon plasma components. Our calculations reveal nonlinear feedback in the time evolution of neutrino distribution functions and plasma thermodynamic conditions. We discuss the time development of neutrino spectral distortions and concomitant entropy production and extraction from the plasma. These effects result in changes in the computed values of the BBN deuterium and helium-4 yields that are on the order of a half-percent relative to a baseline standard BBN calculation with no neutrino transport. This is an order of magnitude larger effect than in previous estimates. For particular implementations of quantum corrections in plasma thermodynamics, our calculations show a 0.4% increase in deuterium and a 0.6% decrease in 4He over our baseline. The magnitude of these changes are on the order of uncertainties in the nuclear physics for the case of deuterium and are potentially significant for the error budget of helium in upcoming cosmological observations.« less

Development of a self-report questionnaire designed for population-based surveillance of gingivitis in adolescents: assessment of content validity and reliability.

PubMed

Quiroz, Viviana; Reinero, Daniela; Hernández, Patricia; Contreras, Johanna; Vernal, Rolando; Carvajal, Paola

2017-01-01

This study aimed to develop and assess the content validity and reliability of a cognitively adapted self-report questionnaire designed for surveillance of gingivitis in adolescents. Ten predetermined self-report questions evaluating early signs and symptoms of gingivitis were preliminary assessed by a panel of clinical experts. Eight questions were selected and cognitively tested in 20 adolescents aged 12 to 18 years from Santiago de Chile. The questionnaire was then conducted and answered by 178 Chilean adolescents. Internal consistency was measured using the Cronbach's alpha and temporal stability was calculated using the Kappa-index. A reliable final self-report questionnaire consisting of 5 questions was obtained, with a total Cronbach's alpha of 0.73 and a Kappa-index ranging from 0.41 to 0.77 between the different questions. The proposed questionnaire is reliable, with an acceptable internal consistency and a temporal stability from moderate to substantial, and it is promising for estimating the prevalence of gingivitis in adolescents.

42 CFR 137.250 - How are funds distributed when a Self-Governance Tribe fully or partially retrocedes from its...

Code of Federal Regulations, 2010 CFR

2010-10-01

... 42 Public Health 1 2010-10-01 2010-10-01 false How are funds distributed when a Self-Governance..., DEPARTMENT OF HEALTH AND HUMAN SERVICES TRIBAL SELF-GOVERNANCE Retrocession § 137.250 How are funds distributed when a Self-Governance Tribe fully or partially retrocedes from its compact or funding agreement...

Winds from Luminous Late-Type Stars: II. Broadband Frequency Distribution of Alfven Waves

NASA Technical Reports Server (NTRS)

Airapetian, V.; Carpenter, K. G.; Ofman, L.

2010-01-01

We present the numerical simulations of winds from evolved giant stars using a fully non-linear, time dependent 2.5-dimensional magnetohydrodynamic (MHD) code. This study extends our previous fully non-linear MHD wind simulations to include a broadband frequency spectrum of Alfven waves that drive winds from red giant stars. We calculated four Alfven wind models that cover the whole range of Alfven wave frequency spectrum to characterize the role of freely propagated and reflected Alfven waves in the gravitationally stratified atmosphere of a late-type giant star. Our simulations demonstrate that, unlike linear Alfven wave-driven wind models, a stellar wind model based on plasma acceleration due to broadband non-linear Alfven waves, can consistently reproduce the wide range of observed radial velocity profiles of the winds, their terminal velocities and the observed mass loss rates. Comparison of the calculated mass loss rates with the empirically determined mass loss rate for alpha Tau suggests an anisotropic and time-dependent nature of stellar winds from evolved giants.

Study for prediction of rotor/wake/fuselage interference. Part 2: Program users guide

NASA Technical Reports Server (NTRS)

Clark, D. R.; Maskew, B.

1985-01-01

A method was developed which permits the fully coupled calculation of fuselage and rotor airloads for typical helicopter configurations in forward flight. To do this, an iterative solution is carried out based on a conventional panel representation of the fuselage and a blade element representation of the rotor where fuselage and rotor singularity strengths are determined simultaneously at each step and the rotor wake is allowed to relax (deform) in response to changes in rotor wake loading and fuselage presence. On completion of the iteration, rotor loading and inflow, fuselage singularity strength (and, hence, pressure and velocity distributions) and rotor wake are all consistent. The results of a fully coupled calculation of the flow around representative helicopter configurations are presented. The effect of fuselage components on the rotor flow field and the overall wake structure is discussed as well as the aerodynamic interference between the different parts of the aircraft. Details of the computer program are given.

Electric dipole strength and dipole polarizability in 48Ca within a fully self-consistent second random-phase approximation

NASA Astrophysics Data System (ADS)

Gambacurta, D.; Grasso, M.; Vasseur, O.

2018-02-01

The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability in 48Ca. All the terms of the residual interaction are included, leading to a fully self-consistent scheme. Results are illustrated with two Skyrme parametrizations, SGII and SLy4. Those obtained with the SGII interaction are particularly satisfactory. In this case, the low-lying strength below the neutron threshold is well reproduced and the giant dipole resonance is described in a very satisfactory way especially in its spreading and fragmentation. Spreading and fragmentation are produced in a natural way within such a theoretical model by the coupling of 1 particle-1 hole and 2 particle-2 hole configurations. Owing to this feature, we may provide for the electric polarizability as a function of the excitation energy a curve with a similar slope around the centroid energy of the giant resonance compared to the corresponding experimental results. This represents a considerable improvement with respect to previous theoretical predictions obtained with the random-phase approximation or with several ab-initio models. In such cases, the spreading width of the excitation cannot be reproduced and the polarizability as a function of the excitation energy displays a stiff increase around the predicted centroid energy of the giant resonance.

Bayesian power spectrum inference with foreground and target contamination treatment

NASA Astrophysics Data System (ADS)

Jasche, J.; Lavaux, G.

2017-10-01

This work presents a joint and self-consistent Bayesian treatment of various foreground and target contaminations when inferring cosmological power spectra and three-dimensional density fields from galaxy redshift surveys. This is achieved by introducing additional block-sampling procedures for unknown coefficients of foreground and target contamination templates to the previously presented ARES framework for Bayesian large-scale structure analyses. As a result, the method infers jointly and fully self-consistently three-dimensional density fields, cosmological power spectra, luminosity-dependent galaxy biases, noise levels of the respective galaxy distributions, and coefficients for a set of a priori specified foreground templates. In addition, this fully Bayesian approach permits detailed quantification of correlated uncertainties amongst all inferred quantities and correctly marginalizes over observational systematic effects. We demonstrate the validity and efficiency of our approach in obtaining unbiased estimates of power spectra via applications to realistic mock galaxy observations that are subject to stellar contamination and dust extinction. While simultaneously accounting for galaxy biases and unknown noise levels, our method reliably and robustly infers three-dimensional density fields and corresponding cosmological power spectra from deep galaxy surveys. Furthermore, our approach correctly accounts for joint and correlated uncertainties between unknown coefficients of foreground templates and the amplitudes of the power spectrum. This effect amounts to correlations and anti-correlations of up to 10 per cent across wide ranges in Fourier space.

Calculations of 3D compressible flows using an efficient low diffusion upwind scheme

NASA Astrophysics Data System (ADS)

Hu, Zongjun; Zha, Gecheng

2005-01-01

A newly suggested E-CUSP upwind scheme is employed for the first time to calculate 3D flows of propulsion systems. The E-CUSP scheme contains the total energy in the convective vector and is fully consistent with the characteristic directions. The scheme is proved to have low diffusion and high CPU efficiency. The computed cases in this paper include a transonic nozzle with circular-to-rectangular cross-section, a transonic duct with shock wave/turbulent boundary layer interaction, and a subsonic 3D compressor cascade. The computed results agree well with the experiments. The new scheme is proved to be accurate, efficient and robust for the 3D calculations of the flows in this paper.

Theoretical studies of electronically excited states

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

Besley, Nicholas A.

2014-10-06

Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.

The Magnetic Dichotomy of the Galilean Satellites Europa and Ganymede

NASA Astrophysics Data System (ADS)

Breuer, D.; Hussmann, H.; Spohn, T.

2006-12-01

A major discovery of the Galileo mission was the detection of Ganymede's self-generated magnetic field. The magnetic field also proves beyond doubt that Ganymede is fully differentiated into an iron-rich core, a silicate mantle, and an outer ice shell that most likely also contains an ocean. It is widely believed that Europa has a similar structure although the absence of a self-sustained magnetic field makes the case for a core in Europa less compelling. Since Callisto's moment-of-inertia factor suggests an undifferentiated satellite and since the absence of a magnetic of Io is best explained by tidal heating in the mantle blocking the heat flow from the core (Wienbruch and Spohn, 1995), Europa and Ganymede form a magnetic dichotomy in the Jovian system. We have used stagnant lid models of convection in the two icy satellites to calculate thermal history models with core cooling and have allowed for inner core growth through freezing. The models have stagnant lid convection or conduction in the outer ice shells (depending on material parameters), isothermal oceans, and, in the case of Ganymede, stagnant-lid convection in the ice shell underneath the ocean and above the rock mantle. For Europa the ocean interfaces with the rock mantle. We assume iron cores that start fully molten for both satellites, the radii of which were taken from Sohl et al. (2002). These models suggest that Europa has a few 100 km smaller core and thinner mantle and a substantially thinner ice shell. All but interior structure parameters equal, we find that core convection and hence dynamo action is more likely for Europa than for Ganymede. The reason are mainly the larger core and the thicker mantle. Accepting core convection in Ganymede, the question than poses itself of how to explain the absence of core convection in Europa. We find and will discuss the following possibilities: 1) Europa has no iron core. This is consistent with the observation but leaves the question why Ganymede should have fully differentiated while Europa did not. 2) A higher concentration of light elements in Europa's core. Taking Sulfur as a point in case, Europa may have more sulfur, in which case more cooling would be required to freeze the core, or may even be on the FeS rich side of the eutectic, in which case chemical convection could be less efficient in Europa. 3) Tidal heating. We find that a few times the present-day radiogenic heating rate would be required to possibly frustrate dynamo action. This much tidal heat is consistent with the models of Hussmann et al. (2002) Hussmann, H. et al., 2002. Icarus, 156, 143-151; Sohl, F. et al., 2002, Icarus, 157,104-119; Wienbruch, U. and T. Spohn, 1995, PSS, 43, 1045-1057

Ground state properties of 3d metals from self-consistent GW approach

DOE PAGES

Kutepov, Andrey L.

2017-10-06

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Ground state properties of 3d metals from self-consistent GW approach

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

Kutepov, Andrey L.

The self consistent GW approach (scGW) has been applied to calculate the ground state properties (equilibrium Wigner–Seitz radius S WZ and bulk modulus B) of 3d transition metals Sc, Ti, V, Fe, Co, Ni, and Cu. The approach systematically underestimates S WZ with average relative deviation from the experimental data of about 1% and it overestimates the calculated bulk modulus with relative error of about 25%. We show that scGW is superior in accuracy as compared to the local density approximation but it is less accurate than the generalized gradient approach for the materials studied. If compared to the randommore » phase approximation, scGW is slightly less accurate, but its error for 3d metals looks more systematic. Lastly, the systematic nature of the deviation from the experimental data suggests that the next order of the perturbation theory should allow one to reduce the error.« less

Self-consistent approach to the solution of the light transfer problem for irradiances in marine waters with arbitrary turbidity, depth, and surface illumination. I. Case of absorption and elastic scattering.

PubMed

Haltrin, V I

1998-06-20

A self-consistent variant of the two-flow approximation that takes into account strong anisotropy of light scattering in seawater of finite depth and arbitrary turbidity is presented. To achieve an appropriate accuracy, this approach uses experimental dependencies between downward and total mean cosines. It calculates irradiances, diffuse attenuation coefficients, and diffuse reflectances in waters with arbitrary values of scattering, backscattering, and attenuation coefficients. It also takes into account arbitrary conditions of illumination and reflection from the bottom with the Lambertian albedo. This theory can be used for the calculation of apparent optical properties in both open and coastal oceanic waters, lakes, and rivers. It can also be applied to other types of absorbing and scattering medium such as paints, photographic emulsions, and biological tissues.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

Relativistic scattered wave calculations on UF6

NASA Technical Reports Server (NTRS)

Case, D. A.; Yang, C. Y.

1980-01-01

Self-consistent Dirac-Slater multiple scattering calculations are presented for UF6. The results are compared critically to other relativistic calculations, showing that the results of all molecular orbital calculations are in qualitative agreement, as measured by energy levels, population analyses, and spin-orbit splittings. A detailed comparison is made to the relativistic X alpha(RX alpha) method of Wood and Boring, which also uses multiple scattering theory, but incorporates relativistic effects in a more approximate fashion. For the most part, the RX alpha results are in agreement with the present results.

Generalized self-consistent method for predicting the effective elastic properties of composites with random hybrid structures

NASA Astrophysics Data System (ADS)

Pan'kov, A. A.

1997-05-01

The feasibility of using a generalized self-consistent method for predicting the effective elastic properties of composites with random hybrid structures has been examined. Using this method, the problem is reduced to solution of simpler special averaged problems for composites with single inclusions and corresponding transition layers in the medium examined. The dimensions of the transition layers are defined by correlation radii of the composite random structure of the composite, while the heterogeneous elastic properties of the transition layers take account of the probabilities for variation of the size and configuration of the inclusions using averaged special indicator functions. Results are given for a numerical calculation of the averaged indicator functions and analysis of the effect of the micropores in the matrix-fiber interface region on the effective elastic properties of unidirectional fiberglass—epoxy using the generalized self-consistent method and compared with experimental data and reported solutions.

Integrated fusion simulation with self-consistent core-pedestal coupling

DOE PAGES

Meneghini, O.; Snyder, P. B.; Smith, S. P.; ...

2016-04-20

In this study, accurate prediction of fusion performance in present and future tokamaks requires taking into account the strong interplay between core transport, pedestal structure, current profile and plasma equilibrium. An integrated modeling workflow capable of calculating the steady-state self- consistent solution to this strongly-coupled problem has been developed. The workflow leverages state-of-the-art components for collisional and turbulent core transport, equilibrium and pedestal stability. Validation against DIII-D discharges shows that the workflow is capable of robustly pre- dicting the kinetic profiles (electron and ion temperature and electron density) from the axis to the separatrix in good agreement with the experiments.more » An example application is presented, showing self-consistent optimization for the fusion performance of the 15 MA D-T ITER baseline scenario as functions of the pedestal density and ion effective charge Z eff.« less

Cyber Victimization and Internalizing Difficulties: The Mediating Roles of Coping Self-Efficacy and Emotion Dysregulation.

PubMed

Trompeter, Nora; Bussey, Kay; Fitzpatrick, Sally

2018-07-01

Cyber victimization has consistently been associated with internalizing difficulties in adolescents. However, the underlying psychological mechanisms linking this relationship have not been adequately examined. The present study aimed to investigate the mediational roles of coping self-efficacy and emotion dysregulation in the relationships between cyber victimization with depression and social anxiety. Participants were 459 students (199 girls) from independent middle-class schools in grades 8 (M age  = 13 years 9 months) and 10 (M age  = 15 years 7 months). They completed a self-report questionnaire about cyberbullying participation, internalizing symptoms, coping self-efficacy, and emotion dysregulation. Structural equation modeling revealed that most domains of coping self-efficacy and emotion dysregulation partially mediated the relationship between cyber victimization and depression, and fully mediated the relationship between cyber victimization and social anxiety. The results highlight the importance of targeting these mediating factors in intervention programs to reduce the negative impact of cyber victimization on adolescents.

Influence of carbon dioxide clouds on early martian climate.

PubMed

Mischna, M A; Kasting, J F; Pavlov, A; Freedman, R

2000-06-01

Recent studies have shown that clouds made of carbon dioxide ice may have warmed the surface of early Mars by reflecting not only incoming solar radiation but upwelling IR radiation as well. However, these studies have not treated scattering self-consistently in the thermal IR. Our own calculations, which treat IR scattering properly, confirm these earlier calculations but show that CO2 clouds can also cool the surface, especially if they are low and optically thick. Estimating the actual effect of CO2 clouds on early martian climate will require three-dimensional models in which cloud location, height, and optical depth, as well as surface temperature and pressure, are determined self-consistently. Our calculations further confirm that CO2 clouds should extend the outer boundary of the habitable zone around a star but that there is still a finite limit beyond which above-freezing surface temperatures cannot be maintained by a CO2-H2O atmosphere. For our own Solar System, the absolute outer edge of the habitable zone is at approximately 2.4 AU.

DMN Operational Synchrony Relates to Self-Consciousness: Evidence from Patients in Vegetative and Minimally Conscious States.

PubMed

Fingelkurts, Andrew A; Fingelkurts, Alexander A; Bagnato, Sergio; Boccagni, Cristina; Galardi, Giuseppe

2012-01-01

The default mode network (DMN) has been consistently activated across a wide variety of self-related tasks, leading to a proposal of the DMN's role in self-related processing. Indeed, there is limited fMRI evidence that the functional connectivity within the DMN may underlie a phenomenon referred to as self-awareness. At the same time, none of the known studies have explicitly investigated neuronal functional interactions among brain areas that comprise the DMN as a function of self-consciousness loss. To fill this gap, EEG operational synchrony analysis [1, 2] was performed in patients with severe brain injuries in vegetative and minimally conscious states to study the strength of DMN operational synchrony as a function of self-consciousness expression. We demonstrated that the strength of DMN EEG operational synchrony was smallest or even absent in patients in vegetative state, intermediate in patients in minimally conscious state and highest in healthy fully self-conscious subjects. At the same time the process of ecoupling of operations performed by neuronal assemblies that comprise the DMN was highest in patients in vegetative state, intermediate in patients in minimally conscious state and minimal in healthy fully self-conscious subjects. The DMN's frontal EEG operational module had the strongest decrease in operational synchrony strength as a function of selfconsciousness loss, when compared with the DMN's posterior modules. Based on these results it is suggested that the strength of DMN functional connectivity could mediate the strength of self-consciousness expression. The observed alterations similarly occurred across EEG alpha, beta1 and beta2 frequency oscillations. Presented results suggest that the EEG operational synchrony within DMN may provide an objective and accurate measure for the assessment of signs of self-(un)consciousness in these challenging patient populations. This method therefore, may complement the current diagnostic procedures for patients with severe brain injuries and, hence, the planning of a rational rehabilitation intervention.

DMN Operational Synchrony Relates to Self-Consciousness: Evidence from Patients in Vegetative and Minimally Conscious States

PubMed Central

Fingelkurts, Andrew A; Fingelkurts, Alexander A; Bagnato, Sergio; Boccagni, Cristina; Galardi, Giuseppe

2012-01-01

The default mode network (DMN) has been consistently activated across a wide variety of self-related tasks, leading to a proposal of the DMN’s role in self-related processing. Indeed, there is limited fMRI evidence that the functional connectivity within the DMN may underlie a phenomenon referred to as self-awareness. At the same time, none of the known studies have explicitly investigated neuronal functional interactions among brain areas that comprise the DMN as a function of self-consciousness loss. To fill this gap, EEG operational synchrony analysis [1, 2] was performed in patients with severe brain injuries in vegetative and minimally conscious states to study the strength of DMN operational synchrony as a function of self-consciousness expression. We demonstrated that the strength of DMN EEG operational synchrony was smallest or even absent in patients in vegetative state, intermediate in patients in minimally conscious state and highest in healthy fully self-conscious subjects. At the same time the process of ecoupling of operations performed by neuronal assemblies that comprise the DMN was highest in patients in vegetative state, intermediate in patients in minimally conscious state and minimal in healthy fully self-conscious subjects. The DMN’s frontal EEG operational module had the strongest decrease in operational synchrony strength as a function of selfconsciousness loss, when compared with the DMN’s posterior modules. Based on these results it is suggested that the strength of DMN functional connectivity could mediate the strength of self-consciousness expression. The observed alterations similarly occurred across EEG alpha, beta1 and beta2 frequency oscillations. Presented results suggest that the EEG operational synchrony within DMN may provide an objective and accurate measure for the assessment of signs of self-(un)consciousness in these challenging patient populations. This method therefore, may complement the current diagnostic procedures for patients with severe brain injuries and, hence, the planning of a rational rehabilitation intervention. PMID:22905075

Air-fluidized grains as a model system: Self-propelling and jamming

NASA Astrophysics Data System (ADS)

Daniels, Lynn J.

This thesis examines two concepts -- self-propelling and jamming -- that have been employed to unify disparate non-equilibrium systems, in the context of a monolayer of grains fluidized by a temporally and spatially homogeneous upflow of air. The first experiment examines the single particle dynamics of air-fluidized rods. For Brownian rods, equipartition of energy holds and rotational motion sets a timescale after which directional memory is lost. Air-fluidized rods no longer obey equipartion; they self-propel, moving preferentially along their long axis. We show that self-propelling can be treated phenomenologically as an enhanced memory effect causing directional memory to persist for times longer than expected for thermal systems. The second experiment studies dense collections of self-propelling air-fluidized rods. We observe collective propagating modes that give rise to anomalously large fluctuations in the local number density. We quantify these compression waves by calculating the dynamic structure factor and show that the wavespeed is weakly linear with increasing density. It has been suggested that the observed behavior might be explained using the framework put forth by Baskaran et al. [12]. The third experiment seeks to determine whether a force analogous to the critical Casimir force in fluids exists for a large sphere fluidized in the presence of a background of smaller spheres. The behavior of such a large sphere is fully characterized showing that, rather than behaving like a sphere driven by turbulence, the large ball self-propels. We also show that the background is responsible for the purely attractive, intermediate-ranged interaction force between two simultaneously-fluidized large balls. The final experiment seeks to determine what parameters control the diverging relaxation timescale associated with the jamming transition. By tilting our apparatus, we quantify pressure, packing fraction, and temperature simultaneously with dynamics as we approach jamming. We obtain an equation of state that agrees well with simulation and free volume theory. We collapse the relaxation time by defining a time- and energy-scale using pressure, consistent with recent simulation [82]. These experiments are further confirmation of the universality of the concepts of self-propelling and jamming.

Self-consistent field theory and numerical scheme for calculating the phase diagram of wormlike diblock copolymers

NASA Astrophysics Data System (ADS)

Jiang, Ying; Chen, Jeff Z. Y.

2013-10-01

This paper concerns establishing a theoretical basis and numerical scheme for studying the phase behavior of AB diblock copolymers made of wormlike chains. The general idea of a self-consistent field theory is the combination of the mean-field approach together with a statistical weight that describes the configurational properties of a polymer chain. In recent years, this approach has been extensively used for structural prediction of block copolymers, based on the Gaussian-model description of a polymer chain. The wormlike-chain model has played an important role in the description of polymer systems, covering the semiflexible-to-rod crossover of the polymer properties and the highly stretching regime, which the Gaussian-chain model has difficulties to describe. Although the idea of developing a self-consistent field theory for wormlike chains could be traced back to early development in polymer physics, the solution of such a theory has been limited due to technical difficulties. In particular, a challenge has been to develop a numerical algorithm enabling the calculation of the phase diagram containing three-dimensional structures for wormlike AB diblock copolymers. This paper describes a computational algorithm that combines a number of numerical tricks, which can be used for such a calculation. A phase diagram covering major parameter areas was constructed for the wormlike-chain system and reported by us, where the ratio between the total length and the persistence length of a constituent polymer is suggested as another tuning parameter for the microphase-separated structures; all detailed technical issues are carefully addressed in the current paper.

A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

NASA Technical Reports Server (NTRS)

Walch, Stephen P.

1995-01-01

We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

The tight binding model study of the role of band filling on the charge gap in graphene-on-substrate in paramagnetic state

NASA Astrophysics Data System (ADS)

Panda, Rudrashish; Sahu, Sivabrata; Rout, G. C.

2017-05-01

We communicate here a tight binding theoretical model study of the band filling effect on the charge gap in graphene-on-substrate. The Hamiltonian consists of nearest neighbor electron hopping and substrate induced gap. Besides this the Coulomb interaction is considered here within mean-field approximation in the paramagnetic limit. The electron occupancies at two sublattices are calculated by Green's function technique and are solved self consistently. Finally the charge gap i.e. Δ ¯=U [ < na > -< nb > ] is calculated and computed numerically. The results are reported.

One-loop corrections to light cone wave functions: The dipole picture DIS cross section

NASA Astrophysics Data System (ADS)

Hänninen, H.; Lappi, T.; Paatelainen, R.

2018-06-01

We develop methods to perform loop calculations in light cone perturbation theory using a helicity basis, refining the method introduced in our earlier work. In particular this includes implementing a consistent way to contract the four-dimensional tensor structures from the helicity vectors with d-dimensional tensors arising from loop integrals, in a way that can be fully automatized. We demonstrate this explicitly by calculating the one-loop correction to the virtual photon to quark-antiquark dipole light cone wave function. This allows us to calculate the deep inelastic scattering cross section in the dipole formalism to next-to-leading order accuracy. Our results, obtained using the four dimensional helicity scheme, agree with the recent calculation by Beuf using conventional dimensional regularization, confirming the regularization scheme independence of this cross section.

N-body simulations for f(R) gravity using a self-adaptive particle-mesh code

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

Zhao Gongbo; Koyama, Kazuya; Li Baojiu

2011-02-15

We perform high-resolution N-body simulations for f(R) gravity based on a self-adaptive particle-mesh code MLAPM. The chameleon mechanism that recovers general relativity on small scales is fully taken into account by self-consistently solving the nonlinear equation for the scalar field. We independently confirm the previous simulation results, including the matter power spectrum, halo mass function, and density profiles, obtained by Oyaizu et al.[Phys. Rev. D 78, 123524 (2008)] and Schmidt et al.[Phys. Rev. D 79, 083518 (2009)], and extend the resolution up to k{approx}20 h/Mpc for the measurement of the matter power spectrum. Based on our simulation results, we discussmore » how the chameleon mechanism affects the clustering of dark matter and halos on full nonlinear scales.« less

Cranking Calculation in the sdg Interacting Boson Model

NASA Astrophysics Data System (ADS)

Wang, Baolin

1998-10-01

A self-consistent cranking calculation of the intrinsic states of the sdg interacting boson model is performed. The formulae of the moment of inertia are given in a general sdg IBM multipole Hamiltonian with one- and two-body terms. In the quadrupole interaction, the intrinsic states, the quadrupole and hexadecapole deformation and the moment of inertia are investigated in the large N limit. Using a simple Hamiltonian, the results of numerical calculations for 152, 154Sm and 154-160 Gd satisfactorily reproduce the experimental data.

Adhesion of a bimetallic interface. Ph.D. Thesis - Case Western Reserve Univ.; [for Al, Mg, and Zn

NASA Technical Reports Server (NTRS)

Ferrante, J.

1978-01-01

The Hohenberg-Kohn and Kohn-Sham formalisms are used to examine binding (binding energy as a function of separation) for combinations of the simple metals Al(111), Zn(0001), Mg(0001), and Na(110) in contact. Similar metal contacts between Al, Zn, Mg, and Na are examined self-consistently in an ab initio calculation using the Kohn-Sham formalism. Crystallinity is included using the Aschroft pseudopotential via first order perturbation theory for the electron-ion interaction; and the ion-ion interaction is included exactly via a lattice sum. Binding energy was determined both in the local-density approximation and including gradient corrections to the exchange and correlation energy. Binding was found in all cases. In dissimilar metal contacts, interfacial bonding was greater than that in the weaker material predicting the possibility of metallic transfer. The nonzero position of the energy minimum in like metal contacts is explained in terms of consistency between the Ashcroft pseudopotential and the bulk charge density. Good agreement with experimental surface energies is obtained in the self-consistent calculation when nonlocal terms are included.

Self-assembly and glass-formation in a lattice model of telechelic polymer melts: Influence of stiffness of the sticky bonds

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

Xu, Wen-Sheng, E-mail: wsxu@uchicago.edu; Freed, Karl F., E-mail: freed@uchicago.edu; Department of Chemistry, The University of Chicago, Chicago, Illinois 60637

2016-06-07

Telechelic polymers are chain macromolecules that may self-assemble through the association of their two mono-functional end groups (called “stickers”). A deep understanding of the relation between microscopic molecular details and the macroscopic physical properties of telechelic polymers is important in guiding the rational design of telechelic polymer materials with desired properties. The lattice cluster theory (LCT) for strongly interacting, self-assembling telechelic polymers provides a theoretical tool that enables establishing the connections between important microscopic molecular details of self-assembling polymers and their bulk thermodynamics. The original LCT for self-assembly of telechelic polymers considers a model of fully flexible linear chains [J.more » Dudowicz and K. F. Freed, J. Chem. Phys. 136, 064902 (2012)], while our recent work introduces a significant improvement to the LCT by including a description of chain semiflexibility for the bonds within each individual telechelic chain [W.-S. Xu and K. F. Freed, J. Chem. Phys. 143, 024901 (2015)], but the physically associative (or called “sticky”) bonds between the ends of the telechelics are left as fully flexible. Motivated by the ubiquitous presence of steric constraints on the association of real telechelic polymers that impart an additional degree of bond stiffness (or rigidity), the present paper further extends the LCT to permit the sticky bonds to be semiflexible but to have a stiffness differing from that within each telechelic chain. An analytical expression for the Helmholtz free energy is provided for this model of linear telechelic polymer melts, and illustrative calculations demonstrate the significant influence of the stiffness of the sticky bonds on the self-assembly and thermodynamics of telechelic polymers. A brief discussion is also provided for the impact of self-assembly on glass-formation by combining the LCT description for this extended model of telechelic polymers with the Adam-Gibbs relation between the structural relaxation time and the configurational entropy.« less

Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

NASA Astrophysics Data System (ADS)

Banchio, Adolfo J.; Heinen, Marco; Holmqvist, Peter; Nägele, Gerhard

2018-04-01

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, fc(q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of fc(q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with fc(q, t), there is indication of long-time exponential decay of fc(q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of fc(q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for fc(q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, fs(q, t), and its non-Gaussian parameter α2(t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from fc(q, t) is theoretically validated.

Self-deception as self-signalling: a model and experimental evidence

PubMed Central

Mijović-Prelec, Danica; Prelec, Draz̆en

2010-01-01

Self-deception has long been the subject of speculation and controversy in psychology, evolutionary biology and philosophy. According to an influential ‘deflationary’ view, the concept is an over-interpretation of what is in reality an instance of motivationally biased judgement. The opposite view takes the interpersonal deception analogy seriously, and holds that some part of the self actively manipulates information so as to mislead the other part. Building on an earlier self-signalling model of Bodner and Prelec, we present a game-theoretic model of self-deception. We propose that two distinct mechanisms collaborate to produce overt expressions of belief: a mechanism responsible for action selection (including verbal statements) and an interpretive mechanism that draws inferences from actions and generates emotional responses consistent with the inferences. The model distinguishes between two modes of self-deception, depending on whether the self-deceived individual regards his own statements as fully credible. The paper concludes with a new experimental study showing that self-deceptive judgements can be reliably and repeatedly elicited with financial incentives in a categorization task, and that the degree of self-deception varies with incentives. The study also finds evidence of the two forms of self-deception. The psychological benefits of self-deception, as measured by confidence, peak at moderate levels. PMID:20026461

Calculated electronic, transport, and related properties of zinc blende boron arsenide (zb-BAs)

DOE PAGES

Nwigboji, Ifeanyi H.; Malozovsky, Yuriy; Franklin, Lashounda; ...

2016-10-11

Here, we present the results from ab-initio, self-consistent density functional theory (DFT) calculations of electronic, transport, and bulk properties of zinc blende boron arsenide. We utilized the local density approximation potential of Ceperley and Alder, as parameterized by Vosko and his group, the linear combination of Gaussian orbitals formalism, and the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in carrying out our completely self-consistent calculations. With this method, the results of our calculations have the full, physical content of density functional theory (DFT). Our results include electronic energy bands, densities of states, effective masses,more » and the bulk modulus. Our calculated, indirect band gap of 1.48 eV, from C to a conduction band minimum close to X, for the room temperature lattice constant of 4.777 Å, is in an excellent agreement with the experimental value of 1.46 6 0.02 eV. We thor-oughly explain the reasons for the excellent agreement between our findings and corresponding, experimental ones. This work provides a confirmation of the capability of DFT to describe accu-rately properties of materials, provides a confirmation of the capability of DFT to describe accu-rately properties of materials, if the computations adhere strictly to the conditions of validity of DFT, as done by the BZW-EF method.« less

Electrotunable nanoplasmonic liquid mirror

NASA Astrophysics Data System (ADS)

Montelongo, Yunuen; Sikdar, Debabrata; Ma, Ye; McIntosh, Alastair J. S.; Velleman, Leonora; Kucernak, Anthony R.; Edel, Joshua B.; Kornyshev, Alexei A.

2017-11-01

Recently, there has been a drive to design and develop fully tunable metamaterials for applications ranging from new classes of sensors to superlenses among others. Although advances have been made, tuning and modulating the optical properties in real time remains a challenge. We report on the first realization of a reversible electrotunable liquid mirror based on voltage-controlled self-assembly/disassembly of 16 nm plasmonic nanoparticles at the interface between two immiscible electrolyte solutions. We show that optical properties such as reflectivity and spectral position of the absorption band can be varied in situ within +/-0.5 V. This observed effect is in excellent agreement with theoretical calculations corresponding to the change in average interparticle spacing. This electrochemical fully tunable nanoplasmonic platform can be switched from a highly reflective `mirror' to a transmissive `window' and back again. This study opens a route towards realization of such platforms in future micro/nanoscale electrochemical cells, enabling the creation of tunable plasmonic metamaterials.

Strong-coupling jet energy loss from AdS/CFT

NASA Astrophysics Data System (ADS)

Morad, R.; Horowitz, W. A.

2014-11-01

We propose a novel definition of a holographic light hadron jet and consider the phenomenological consequences, including the very first fully self-consistent, completely strong-coupling calculation of the jet nuclear modification factor R AA, which we find compares surprisingly well with recent preliminary data from LHC. We show that the thermalization distance for light parton jets is an extremely sensitive function of the a priori unspecified string initial conditions and that worldsheets corresponding to non-asymptotic energy jets are not well approximated by a collection of null geodesics. Our new string jet prescription, which is defined by a separation of scales from plasma to jet, leads to the re-emergence of the late-time Bragg peak in the instantaneous jet energy loss rate; unlike heavy quarks, the energy loss rate is unusually sensitive to the very definition of the string theory object itself. A straightforward application of the new jet definition leads to significant jet quenching, even in the absence of plasma. By renormalizing the in-medium suppression by that in the vacuum we find qualitative agreement with preliminary CMS RAAjet >( p T) data in our simple plasma brick model. We close with comments on our results and an outlook on future work.

Simulating the Dynamics of Earth's Core: Using NCCS Supercomputers Speeds Calculations

NASA Technical Reports Server (NTRS)

2002-01-01

If one wanted to study Earth's core directly, one would have to drill through about 1,800 miles of solid rock to reach liquid core-keeping the tunnel from collapsing under pressures that are more than 1 million atmospheres and then sink an instrument package to the bottom that could operate at 8,000 F with 10,000 tons of force crushing every square inch of its surface. Even then, several of these tunnels would probably be needed to obtain enough data. Faced with difficult or impossible tasks such as these, scientists use other available sources of information - such as seismology, mineralogy, geomagnetism, geodesy, and, above all, physical principles - to derive a model of the core and, study it by running computer simulations. One NASA researcher is doing just that on NCCS computers. Physicist and applied mathematician Weijia Kuang, of the Space Geodesy Branch, and his collaborators at Goddard have what he calls the,"second - ever" working, usable, self-consistent, fully dynamic, three-dimensional geodynamic model (see "The Geodynamic Theory"). Kuang runs his model simulations on the supercomputers at the NCCS. He and Jeremy Bloxham, of Harvard University, developed the original version, written in Fortran 77, in 1996.

A GENERALIZED TWO-COMPONENT MODEL OF SOLAR WIND TURBULENCE AND AB INITIO DIFFUSION MEAN-FREE PATHS AND DRIFT LENGTHSCALES OF COSMIC RAYS

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

Wiengarten, T.; Fichtner, H.; Kleimann, J.

2016-12-10

We extend a two-component model for the evolution of fluctuations in the solar wind plasma so that it is fully three-dimensional (3D) and also coupled self-consistently to the large-scale magnetohydrodynamic equations describing the background solar wind. The two classes of fluctuations considered are a high-frequency parallel-propagating wave-like piece and a low-frequency quasi-two-dimensional component. For both components, the nonlinear dynamics is dominanted by quasi-perpendicular spectral cascades of energy. Driving of the fluctuations by, for example, velocity shear and pickup ions is included. Numerical solutions to the new model are obtained using the Cronos framework, and validated against previous simpler models. Comparing results frommore » the new model with spacecraft measurements, we find improved agreement relative to earlier models that employ prescribed background solar wind fields. Finally, the new results for the wave-like and quasi-two-dimensional fluctuations are used to calculate ab initio diffusion mean-free paths and drift lengthscales for the transport of cosmic rays in the turbulent solar wind.« less

Calculation of the small scale self-focusing ripple gain spectrum for the CYCLOPS laser system: a status report

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

Fleck, J.A. Jr.; Morris, J.R.; Thompson, P.F.

1976-10-01

The FLAC code (Fourier Laser Amplifier Code) was used to simulate the CYCLOPS laser system up to the third B-module and to calculate the maximum ripple gain spectrum. The model of this portion of CYCLOPS consists of 33 segments that correspond to 20 optical elements (simulation of the cell requires 2 segments and 12 external air spaces). (MHR)

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

PubMed Central

Svendsen, Hallvard F.; Merz, Kenneth M.

2009-01-01

A method is presented to explicitly represent the first solvation shell in continuum solvation calculations. Initial solvation shell geometries were generated with classical molecular dynamics simulations. Clusters consisting of solute and 5 solvent molecules were fully relaxed in quantum mechanical calculations. The free energy of solvation of the solute was calculated from the free energy of formation of the cluster and the solvation free energy of the cluster calculated with continuum solvation models. The method has been implemented with two continuum solvation models, a Poisson-Boltzmann model and the IEF-PCM model. Calculations were carried out for a set of 60 ionic species. Implemented with the Poisson-Boltzmann model the method gave an unsigned average error of 2.1 kcal/mol and a RMSD of 2.6 kcal/mol for anions, for cations the unsigned average error was 2.8 kcal/mol and the RMSD 3.9 kcal/mol. Similar results were obtained with the IEF-PCM model. PMID:19425558

Dielectric function and plasmons in graphene: A self-consistent-field calculation within a Markovian master equation formalism

DOE PAGES

Karimi, F.; Davoody, A. H.; Knezevic, I.

2016-05-12

We introduce a method for calculating the dielectric function of nanostructures with an arbitrary band dispersion and Bloch wave functions. The linear response of a dissipative electronic system to an external electromagnetic field is calculated by a self-consistent-field approach within a Markovian master equation formalism (SCF-MMEF) coupled with full-wave electromagnetic equations. The SCF-MMEF accurately accounts for several concurrent scattering mechanisms. The method captures interband electron-hole-pair generation, as well as the interband and intraband electron scattering with phonons and impurities. We employ the SCF-MMEF to calculate the dielectric function, complex conductivity, and loss function for supported graphene. From the loss-function maximum,more » we obtain plasmon dispersion and propagation length for different substrate types [nonpolar diamondlike carbon (DLC) and polar SiO 2 and hBN], impurity densities, carrier densities, and temperatures. Plasmons on the two polar substrates are suppressed below the highest surface phonon energy, while the spectrum is broad on the nonpolar DLC. Plasmon propagation lengths are comparable on polar and nonpolar substrates and are on the order of tens of nanometers, considerably shorter than previously reported. As a result, they improve with fewer impurities, at lower temperatures, and at higher carrier densities.« less

Estimated critical conditions for UO{sub 2}F{sub 2}--H{sub 2}O systems in fully water-reflected spherical geometry

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

Jordan, W.C.; Turner, J.C.

1992-12-01

The purpose of this report is to document reference calculations performed using the SCALE-4.0 code system to determine the critical parameters of UO{sub 2}F{sub 2}-H{sub 2}O spheres. The calculations are an extension of those documented in ORNL/CSD/TM-284. Specifically, the data for low-enriched UO{sub 2}F{sub 2}-H{sub 2}O spheres have been extended to highly enriched uranium. These calculations, together with those reported in ORNL/CSD/TM-284, provide a consistent set of critical parameters (k{sub {infinity}}, volume, mass, mass of water) for UO{sub 2}F{sub 2} and water over the full range of enrichment and moderation ratio.

A self-consistent model of an isothermal tokamak

NASA Astrophysics Data System (ADS)

McNamara, Steven; Lilley, Matthew

2014-10-01

Continued progress in liquid lithium coating technologies have made the development of a beam driven tokamak with minimal edge recycling a feasibly possibility. Such devices are characterised by improved confinement due to their inherent stability and the suppression of thermal conduction. Particle and energy confinement become intrinsically linked and the plasma thermal energy content is governed by the injected beam. A self-consistent model of a purely beam fuelled isothermal tokamak is presented, including calculations of the density profile, bulk species temperature ratios and the fusion output. Stability considerations constrain the operating parameters and regions of stable operation are identified and their suitability to potential reactor applications discussed.

An SCF and MCSCF description of the low-lying states of MgO. [Configuration State Functions Multiconfiguration Self Consistent Field

NASA Technical Reports Server (NTRS)

Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.

1980-01-01

The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.

Close Companion Friends, Self-Expression, and Psychological Well-Being in Late Life

ERIC Educational Resources Information Center

Krause, Neal

2010-01-01

This study has two central aims. Both are associated with self-expression, which is defined as the ability to fully utilize one's own talents and abilities. The first goal is to see if self-expression reduces depressive symptoms over time whereas the second aim is to see whether close companion friends help older people more fully utilize their…

Factors associated with integrating self-management support into primary care.

PubMed

Crespo, Richard; Shrewsberry, Molly

2007-06-01

The purpose of this article is to expand the understanding of self-management support by describing factors that contribute to implementing a comprehensive self-management program in primary care. Four rural health centers in medically underserved areas participated in a study to document the implementation of a self-management program. This program consisted of a social marketing plan and decision-making tools to guide patients in making self-management behavior changes. The stages of change constructs of the transtheoretical model were used to design the social marketing plan. Key informant interviews were conducted at 6-month and 9-month intervals to document the implementation process. A standardized set of questions was used in the interviews. The data from the interviews were analyzed using content analysis techniques. One of the principle findings is that self-management support requires putting a system in place, not just adding a new component to primary care. The health centers that fully implemented the self-management program made an organizational commitment to keep self-management on the agenda in management meetings, clinical staff set the example by adopting self-management behaviors, and patient self-management support was implemented in multiple patient care venues. Primary care centers with limited financial resources are able to integrate self-management support into their system of chronic illness care.

Ab-initio study of high temperature lattice dynamics of BCC zirconium (β-Zr) and uranium (γ-U)

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

Ghosh, Partha S., E-mail: parthasarathi13@gmail.com; Arya, A., E-mail: parthasarathi13@gmail.com; Dey, G. K., E-mail: parthasarathi13@gmail.com

2014-04-24

Using self consistent ab-initio lattice dynamics calculations, we show that bcc structures of Zr and U phases become stable at high temperature by phonon-phonon interactions. The calculated temperature dependent phonon dispersion curve (PDC) of β-Zr match excellently with experimental PDC. But the calculated PDC for γ-U shows negative phonon frequencies even at solid to liquid transition temperature. We show that this discrepancy is due to an overestimation of instability depth of bcc U phase which is removed by incorporation of spin-orbit coupling in the electronic structure calculations.

Self-consistent atmosphere modeling with cloud formation for low-mass stars and exoplanets

NASA Astrophysics Data System (ADS)

Juncher, Diana; Jørgensen, Uffe G.; Helling, Christiane

2017-12-01

Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff < 2700 K and has a significant effect on the structure and the spectrum of the atmosphere for Teff < 2400 K. We have compared the synthetic spectra of our models with observed spectra and found that they fit the spectra of mid- to late-type M-dwarfs and early-type L-dwarfs well. The geometrical extension of the atmospheres (at τ = 1) changes with wavelength resulting in a flux variation of 10%. This translates into a change in geometrical extension of the atmosphere of about 50 km, which is the quantitative basis for exoplanetary transit spectroscopy. We also test DRIFT-MARCS for an example exoplanet and demonstrate that our simulations reproduce the Spitzer observations for WASP-19b rather well for Teff = 2600 K, log (g) = 3.2 and solar abundances. Our model points at an exoplanet with a deep cloud-free atmosphere with a substantial day-night energy transport and no temperature inversion.

Direct in situ measurement of coupled magnetostructural evolution in a ferromagnetic shape memory alloy and its theoretical modeling

DOE PAGES

Pramanick, Abhijit; Shapiro, Steve M.; Glavic, Artur; ...

2015-10-14

In this study, ferromagnetic shape memory alloys (FSMAs) have shown great potential as active components in next generation smart devices due to their exceptionally large magnetic-field-induced strains and fast response times. During application of magnetic fields in FSMAs, as is common in several magnetoelastic smart materials, there occurs simultaneous rotation of magnetic moments and reorientation of twin variants, resolving which, although critical for design of new materials and devices, has been difficult to achieve quantitatively with current characterization methods. At the same time, theoretical modeling of these phenomena also faced limitations due to uncertainties in values of physical properties suchmore » as magnetocrystalline anisotropy energy (MCA), especially for off-stoichiometric FSMA compositions. Here, in situ polarized neutron diffraction is used to measure directly the extents of both magnetic moments rotation and crystallographic twin-reorientation in an FSMA single crystal during the application of magnetic fields. Additionally, high-resolution neutron scattering measurements and first-principles calculations based on fully relativistic density functional theory are used to determine accurately the MCA for the compositionally disordered alloy of Ni 2Mn 1.14Ga 0.86. The results from these state-of-the-art experiments and calculations are self-consistently described within a phenomenological framework, which provides quantitative insights into the energetics of magnetostructural coupling in FSMAs. Based on the current model, the energy for magnetoelastic twin boundaries propagation for the studied alloy is estimated to be ~150kJ/m 3.« less

Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.

PubMed

Hartman, Joshua D; Balaji, Ashwin; Beran, Gregory J O

2017-12-12

Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the results can be sensitive to the embedding treatment. To improve the quality of this embedding environment for fragment-based molecular crystal property calculations, we borrow ideas from the embedded ion method to incorporate self-consistently polarized Madelung field effects. The self-consistent reproduction of the Madelung potential (SCRMP) model developed here constructs an array of point charges that incorporates self-consistent lattice polarization and which reproduces the Madelung potential at all atomic sites involved in the quantum mechanical region of the system. The performance of fragment- and cluster-based 1 H, 13 C, 14 N, and 17 O chemical shift predictions using SCRMP and density functionals like PBE and PBE0 are assessed. The improved embedding model results in substantial improvements in the predicted 17 O chemical shifts and modest improvements in the 15 N ones. Finally, the performance of the model is demonstrated by examining the assignment of the two oxygen chemical shifts in the challenging γ-polymorph of glycine. Overall, the SCRMP-embedded NMR chemical shift predictions are on par with or more accurate than those obtained with the widely used gauge-including projector augmented wave (GIPAW) model.

Correlate of self-care and self-neglect among community-dwelling older adults.

PubMed

Mardan, Homa; Hamid, TengkuAizan; Redzuan, Ma'rof; Ibrahim, Rahimah

2014-02-01

The prevalence of self-neglect among the elderly is expected to rise with a rapid increase in the growth of the older population. However, self-neglect in the elderly and the factors related to it are not fully understood due to the limited research in the area, lack of consensus in the definition of the concept, and limited instrumentation. The purpose of this study was to investigate the relationship between selected socio-demographic factors on self-care and self-neglect among older persons living in the community. A cross-sectional survey design with cluster sampling was adopted for the study. Data were gathered from 201 older persons aged 60 years and over in the state of Selangor, Malaysia, through face-to-face interviews in their homes with a team of trained enumerators. A new instrument was developed to measure self-neglect. The internal consistency of the new instrument showed a reliability of 0.90. A significant bivariate relationship was noted between self-care and self-neglect. The socio-demographic factors were also reported between self-care and self-neglect. The new instrument of elder self-neglect (ESN) could be used to measure self-neglect in a community dwelling. The need to increase the self-care skills and the capacity of self-care among older adults is crucial in order to reduce self-neglect and enhance their well-being.

An examination of the validity of the Academic Motivation Scale with a United States business student sample.

PubMed

Smith, Kenneth J; Davy, Jeanette A; Rosenberg, Donald L

2010-04-01

This study examined alternative seven-, five-, and three-factor structures for the Academic Motivation Scale, with data from a large convenience sample of 2,078 students matriculating in various business courses at three AACSB-accredited regional comprehensive universities. In addition, the invariance of the scale's factor structure between male and female students and between undergraduate and Master's of Business Administration students was investigated. Finally, the internal consistency of the items loading on each of the seven AMS subscales was assessed as well as whether the correlations among the subscales supported a continuum of self-determination. Results for the full sample as well as the targeted subpopulations supported the seven factor configuration of the scale with adequate model fit achieved for all but the MBA student group. The data also generated acceptable internal consistency statistics for all of the subscales. However, in line with a number of previous studies, the correlations between subscales failed to fully support the scale's simplex structure as proposed by self-determination theory.

Fully automated calculation of cardiothoracic ratio in digital chest radiographs

NASA Astrophysics Data System (ADS)

Cong, Lin; Jiang, Luan; Chen, Gang; Li, Qiang

2017-03-01

The calculation of Cardiothoracic Ratio (CTR) in digital chest radiographs would be useful for cardiac anomaly assessment and heart enlargement related disease indication. The purpose of this study was to develop and evaluate a fully automated scheme for calculation of CTR in digital chest radiographs. Our automated method consisted of three steps, i.e., lung region localization, lung segmentation, and CTR calculation. We manually annotated the lung boundary with 84 points in 100 digital chest radiographs, and calculated an average lung model for the subsequent work. Firstly, in order to localize the lung region, generalized Hough transform was employed to identify the upper, lower, and outer boundaries of lung by use of Sobel gradient information. The average lung model was aligned to the localized lung region to obtain the initial lung outline. Secondly, we separately applied dynamic programming method to detect the upper, lower, outer and inner boundaries of lungs, and then linked the four boundaries to segment the lungs. Based on the identified outer boundaries of left lung and right lung, we corrected the center and the declination of the original radiography. Finally, CTR was calculated as a ratio of the transverse diameter of the heart to the internal diameter of the chest, based on the segmented lungs. The preliminary results on 106 digital chest radiographs showed that the proposed method could obtain accurate segmentation of lung based on subjective observation, and achieved sensitivity of 88.9% (40 of 45 abnormalities), and specificity of 100% (i.e. 61 of 61 normal) for the identification of heart enlargements.

Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells.

PubMed

Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline; Pedesseau, Laurent; Jancu, Jean-Marc; Bonnassieux, Yvan; Katan, Claudine; Stoumpos, Constantinos C; Kanatzidis, Mercouri G; Even, Jacky

2018-04-24

Hybrid organic-inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI 3 , whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI 3 can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI 3 (γ, δ, β) and show that avoiding the order-disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin-orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

Microfluidic sorting and multimodal typing of cancer cells in self-assembled magnetic arrays.

PubMed

Saliba, Antoine-Emmanuel; Saias, Laure; Psychari, Eleni; Minc, Nicolas; Simon, Damien; Bidard, François-Clément; Mathiot, Claire; Pierga, Jean-Yves; Fraisier, Vincent; Salamero, Jean; Saada, Véronique; Farace, Françoise; Vielh, Philippe; Malaquin, Laurent; Viovy, Jean-Louis

2010-08-17

We propose a unique method for cell sorting, "Ephesia," using columns of biofunctionalized superparamagnetic beads self-assembled in a microfluidic channel onto an array of magnetic traps prepared by microcontact printing. It combines the advantages of microfluidic cell sorting, notably the application of a well controlled, flow-activated interaction between cells and beads, and those of immunomagnetic sorting, notably the use of batch-prepared, well characterized antibody-bearing beads. On cell lines mixtures, we demonstrated a capture yield better than 94%, and the possibility to cultivate in situ the captured cells. A second series of experiments involved clinical samples--blood, pleural effusion, and fine needle aspirates--issued from healthy donors and patients with B-cell hematological malignant tumors (leukemia and lymphoma). The immunophenotype and morphology of B-lymphocytes were analyzed directly in the microfluidic chamber, and compared with conventional flow cytometry and visual cytology data, in a blind test. Immunophenotyping results using Ephesia were fully consistent with those obtained by flow cytometry. We obtained in situ high resolution confocal three-dimensional images of the cell nuclei, showing intranuclear details consistent with conventional cytological staining. Ephesia thus provides a powerful approach to cell capture and typing allowing fully automated high resolution and quantitative immunophenotyping and morphological analysis. It requires at least 10 times smaller sample volume and cell numbers than cytometry, potentially increasing the range of indications and the success rate of microbiopsy-based diagnosis, and reducing analysis time and cost.

Microfluidic sorting and multimodal typing of cancer cells in self-assembled magnetic arrays

PubMed Central

Saliba, Antoine-Emmanuel; Saias, Laure; Psychari, Eleni; Minc, Nicolas; Simon, Damien; Bidard, François-Clément; Mathiot, Claire; Pierga, Jean-Yves; Fraisier, Vincent; Salamero, Jean; Saada, Véronique; Farace, Françoise; Vielh, Philippe; Malaquin, Laurent; Viovy, Jean-Louis

2010-01-01

We propose a unique method for cell sorting, “Ephesia,” using columns of biofunctionalized superparamagnetic beads self-assembled in a microfluidic channel onto an array of magnetic traps prepared by microcontact printing. It combines the advantages of microfluidic cell sorting, notably the application of a well controlled, flow-activated interaction between cells and beads, and those of immunomagnetic sorting, notably the use of batch-prepared, well characterized antibody-bearing beads. On cell lines mixtures, we demonstrated a capture yield better than 94%, and the possibility to cultivate in situ the captured cells. A second series of experiments involved clinical samples—blood, pleural effusion, and fine needle aspirates— issued from healthy donors and patients with B-cell hematological malignant tumors (leukemia and lymphoma). The immunophenotype and morphology of B-lymphocytes were analyzed directly in the microfluidic chamber, and compared with conventional flow cytometry and visual cytology data, in a blind test. Immunophenotyping results using Ephesia were fully consistent with those obtained by flow cytometry. We obtained in situ high resolution confocal three-dimensional images of the cell nuclei, showing intranuclear details consistent with conventional cytological staining. Ephesia thus provides a powerful approach to cell capture and typing allowing fully automated high resolution and quantitative immunophenotyping and morphological analysis. It requires at least 10 times smaller sample volume and cell numbers than cytometry, potentially increasing the range of indications and the success rate of microbiopsy-based diagnosis, and reducing analysis time and cost. PMID:20679245

Counting spanning trees on fractal graphs and their asymptotic complexity

NASA Astrophysics Data System (ADS)

Anema, Jason A.; Tsougkas, Konstantinos

2016-09-01

Using the method of spectral decimation and a modified version of Kirchhoff's matrix-tree theorem, a closed form solution to the number of spanning trees on approximating graphs to a fully symmetric self-similar structure on a finitely ramified fractal is given in theorem 3.4. We show how spectral decimation implies the existence of the asymptotic complexity constant and obtain some bounds for it. Examples calculated include the Sierpiński gasket, a non-post critically finite analog of the Sierpiński gasket, the Diamond fractal, and the hexagasket. For each example, the asymptotic complexity constant is found.

"The part of me that you bring out": ideal similarity and the Michelangelo phenomenon.

PubMed

Rusbult, Caryl E; Kumashiro, Madoka; Kubacka, Kaska E; Finkel, Eli J

2009-01-01

This work examines the Michelangelo phenomenon, an interpersonal model of the means by which people move closer to (vs. further from) their ideal selves. The authors propose that partner similarity--similarity to the ideal self, in particular--plays an important role in this process. Across 4 studies employing diverse designs and measurement techniques, they observed consistent evidence that when partners possess key elements of one another's ideal selves, each person affirms the other by eliciting important aspects of the other's ideals, each person moves closer to his or her ideal self, and couple well-being is enhanced. Partner similarity to the actual self also accounts for unique variance in key elements of this model. The associations of ideal similarity and actual similarity with couple well-being are fully attributable to the Michelangelo process, to partner affirmation and target movement toward the ideal self. The authors also performed auxiliary analyses to rule out several alternative interpretations of these findings.

N-body simulations for f(R) gravity using a self-adaptive particle-mesh code

NASA Astrophysics Data System (ADS)

Zhao, Gong-Bo; Li, Baojiu; Koyama, Kazuya

2011-02-01

We perform high-resolution N-body simulations for f(R) gravity based on a self-adaptive particle-mesh code MLAPM. The chameleon mechanism that recovers general relativity on small scales is fully taken into account by self-consistently solving the nonlinear equation for the scalar field. We independently confirm the previous simulation results, including the matter power spectrum, halo mass function, and density profiles, obtained by Oyaizu [Phys. Rev. DPRVDAQ1550-7998 78, 123524 (2008)10.1103/PhysRevD.78.123524] and Schmidt [Phys. Rev. DPRVDAQ1550-7998 79, 083518 (2009)10.1103/PhysRevD.79.083518], and extend the resolution up to k˜20h/Mpc for the measurement of the matter power spectrum. Based on our simulation results, we discuss how the chameleon mechanism affects the clustering of dark matter and halos on full nonlinear scales.

Theoretical L-shell Coster-Kronig energies 11 or equal to z or equal to 103

NASA Technical Reports Server (NTRS)

Chen, M. H.; Crasemann, B.; Huang, K. N.; Aoyagi, M.; Mark, H.

1976-01-01

Relativistic relaxed-orbital calculations of L-shell Coster-Kronig transition energies have been performed for all possible transitions in atoms with atomic numbers. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order approximation to the local approximation was thus included. Quantum-electrodynamic corrections were made. Each transition energy was computed as the difference between results of separate self-consistent-field calculations for the initial, singly ionized state and the final two-hole state. The following quantities are listed: total transition energy, 'electric' (Dirac-Hartree-Fock-Slater) contribution, magnetic and retardation contributions, and contributions due to vacuum polarization and self energy.

Angle and frequency dependence of self-energy from spin fluctuation mediated d-wave pairing for high temperature superconductors.

PubMed

Hong, Seung Hwan; Choi, Han-Yong

2013-09-11

We investigated the characteristics of spin fluctuation mediated superconductivity employing the Eliashberg formalism. The effective interaction between electrons was modeled in terms of the spin susceptibility measured by inelastic neutron scattering experiments on single crystal La(2-x)Sr(x)CuO4 superconductors. The diagonal self-energy and off-diagonal self-energy were calculated by solving the coupled Eliashberg equation self-consistently for the chosen spin susceptibility and tight-binding dispersion of electrons. The full momentum and frequency dependence of the self-energy is presented for optimally doped, overdoped, and underdoped LSCO cuprates in a superconductive state. These results may be compared with the experimentally deduced self-energy from ARPES experiments.

Body mass index and victimization during adolescence: the mediation role of depressive symptoms and self-esteem.

PubMed

Giletta, Matteo; Scholte, Ron H J; Engels, Rutger C M E; Larsen, Junilla K

2010-12-01

This study applied a multi-method approach to examine the relationship between body mass index (BMI) and the experience of victimization during adolescence by investigating the role of intrapersonal feelings. The sample consisted of 2051 adolescents (M=13.8 years, S.D.=0.7; 51% male) from seven high schools in the Netherlands. Participants' weight and height were measured and they completed self-report questionnaires on victimization, depressive symptoms and self-esteem. Self-reported and peer-reported measures of victimization were collected and combined to create three different victimization types (i.e., self/peer-identified, self-identified, and peer-identified). Hierarchical logistic regression analyses revealed that higher BMI was associated with both self/peer-identified victimization and self-identified victimization. Intrapersonal feelings (i.e., depressive symptoms and self-esteem) were found to mediate these associations. However, BMI was not associated with peer-identified victimization. These findings suggest that the association between BMI and victimization might be exclusively related to the self-perception of high BMI adolescents. Moreover, the mediation effects indicate that the perception of victimization might be linked to psychological difficulties of adolescents with high BMI. Thus, to fully understand the associations between weight status and victimization, intrapersonal mechanisms need to be examined. Copyright © 2010 Elsevier Inc. All rights reserved.

Calculations of antiproton-nucleus quasi-bound states using the Paris N bar N potential

NASA Astrophysics Data System (ADS)

Hrtánková, Jaroslava; Mareš, Jiří

2018-01-01

An optical potential constructed using the p bar N scattering amplitudes derived from the 2009 version of the Paris N bar N potential is applied in calculations of p bar quasi-bound states in selected nuclei across the periodic table. A proper self-consistent procedure for treating energy dependence of the amplitudes in a nucleus appears crucial for evaluating p bar binding energies and widths. Particular attention is paid to the role of P-wave amplitudes. While the P-wave potential nearly does not affect calculated p bar binding energies, it reduces considerably the corresponding widths. The Paris S-wave potential supplemented by a phenomenological P-wave term yields in dynamical calculations p bar binding energies Bpbar ≈ 200 MeV and widths Γpbar ∼ 200- 230 MeV, which is very close to the values obtained within the RMF model consistent with p bar -atom data.

Interpersonal discrimination and markers of adiposity in longitudinal studies: a systematic review.

PubMed

Bernardo, C de O; Bastos, J L; González-Chica, D A; Peres, M A; Paradies, Y C

2017-09-01

While the impact of interpersonal discrimination on mental health is well established, its effects on physical health outcomes have not been fully elucidated. This study systematically reviewed the literature on the prospective association between interpersonal discrimination and markers of adiposity. Medline, Web of Science, Scopus, PsycInfo, SciELO, LILACS, Google Scholar, Capes/Brazil and ProQuest databases were used to retrieve relevant information in November 2016. The results from the 10 studies that met the inclusion criteria support an association between interpersonal self-reported discrimination and the outcomes. In general, the most consistent findings were for weight and body mass index (BMI) among women, i.e. high levels of self-reported discrimination were related to increased weight and BMI. Waist circumference (WC) showed a similar pattern of association with discrimination, in a positive direction, but an inverted U-shaped association was also found. Despite a few inverse associations between discrimination and markers of adiposity, none of the associations were statistically significant. Overall, markers of adiposity were consistently associated with discrimination, mainly through direct and nonlinear associations. This review provides evidence that self-reported discrimination can play an important role in weight, BMI and WC changes. © 2017 World Obesity Federation.

Relativistic well-tempered Gaussian basis sets for helium through mercury. Breit interaction included

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

Okada, S.; Shinada, M.; Matsuoka, O.

1990-10-01

A systematic calculation of new relativistic Gaussian basis sets is reported. The new basis sets are similar to the previously reported ones (J. Chem. Phys. {bold 91}, 4193 (1989)), but, in the calculation, the Breit interaction has been explicitly included besides the Dirac--Coulomb Hamiltonian. They have been adopted for the calculation of the self-consistent field effect on the Breit interaction energies and are expected to be useful for the studies on higher-order effects such as the electron correlations and other quantum electrodynamical effects.

Iodine-Rich Imidazolium Iodate and Periodate Salts: En Route to Single-Based Biocidal Agents.

PubMed

He, Chunlin; Hooper, Joseph P; Shreeve, Jean'ne M

2016-12-19

Two classes of iodine-rich salts that consist of iodine-rich cations and iodate (IO 3 - ) or periodate (IO 4 - ) anions were synthesized. The synthesis of analogous I 3 O 8 - salts was more difficult because of poor solubility and hydrolytic instability. All iodine-rich salts were fully characterized by infrared, 1 H nuclear magnetic resonance, and 13 C nuclear magnetic resonance spectroscopy as well as elemental analyses. The molecular structures of compounds 15 and 24 were elucidated by X-ray single-crystal diffraction. Additionally, the heats of formation were calculated with Gaussian 03. The detonation properties and biocidal efficiency were calculated and evaluated using CHEETAH 7.

Higher order alchemical derivatives from coupled perturbed self-consistent field theory.

PubMed

Lesiuk, Michał; Balawender, Robert; Zachara, Janusz

2012-01-21

We present an analytical approach to treat higher order derivatives of Hartree-Fock (HF) and Kohn-Sham (KS) density functional theory energy in the Born-Oppenheimer approximation with respect to the nuclear charge distribution (so-called alchemical derivatives). Modified coupled perturbed self-consistent field theory is used to calculate molecular systems response to the applied perturbation. Working equations for the second and the third derivatives of HF/KS energy are derived. Similarly, analytical forms of the first and second derivatives of orbital energies are reported. The second derivative of Kohn-Sham energy and up to the third derivative of Hartree-Fock energy with respect to the nuclear charge distribution were calculated. Some issues of practical calculations, in particular the dependence of the basis set and Becke weighting functions on the perturbation, are considered. For selected series of isoelectronic molecules values of available alchemical derivatives were computed and Taylor series expansion was used to predict energies of the "surrounding" molecules. Predicted values of energies are in unexpectedly good agreement with the ones computed using HF/KS methods. Presented method allows one to predict orbital energies with the error less than 1% or even smaller for valence orbitals. © 2012 American Institute of Physics

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

PubMed

Coriani, Sonia; Høst, Stinne; Jansík, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Pawłowski, Filip; Helgaker, Trygve; Sałek, Paweł

2007-04-21

A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms.

A Frequency Agile, Self-Adaptive Serial Link on Xilinx FPGAs

NASA Astrophysics Data System (ADS)

Aloisio, A.; Giordano, R.; Izzo, V.; Perrella, S.

2015-06-01

In this paper, we focused on the GTX transceiver modules of Xilinx Kintex 7 field-programmable gate arrays (FPGAs), which provide high bandwidth, low jitter on the recovered clock, and an equalization system on the transmitter and the receiver. We present a frequency agile, auto-adaptive serial link. The link is able to take care of the reconfiguration of the GTX parameters in order to fully benefit from the available link bandwidth, by setting the highest line rate. It is designed around an FPGA-embedded microprocessor, which drives the programmable ports of the GTX in order to control the quality of the received data and to easily calculate the bit-error rate in each sampling point of the eye diagram. We present the self-adaptive link project, the description of the test system, and the main results.

Electrostatic ion thruster optics calculations

NASA Technical Reports Server (NTRS)

Whealton, John H.; Kirkman, David A.; Raridon, R. J.

1992-01-01

Calculations have been performed which encompass both a self-consistent ion source extraction plasma sheath and the primary ion optics including sheath and electrode-induced aberrations. Particular attention is given to the effects of beam space charge, accelerator geometry, and properties of the downstream plasma sheath on the position of the electrostatic potential saddle point near the extractor electrode. The electron blocking potential blocking is described as a function of electrode thickness and secondary plasma processes.

Inversion of chalcogen defect levels in silicon - An MNDO study. [modified neglect of diatomic overlap

NASA Technical Reports Server (NTRS)

Singh, R. K.; Sahu, S. N.; Singh, V. A.; Corbett, J. W.

1985-01-01

MNDO (modified neglect of diatomic overlap) calculations have been carried out for substitutional oxygen and sulfur impurities in silicon. The calculations of the gap levels reveal a reversal of trend with atomic ionization energies in agreement with self-consistent Green function results, and analysis of the MNDO charge distribution supports the view that the electronegativity difference between oxygen and sulfur gives rise to this shallower energy level.

Separation of Evans and Hiro currents in VDE of tokamak plasma

NASA Astrophysics Data System (ADS)

Galkin, Sergei A.; Svidzinski, V. A.; Zakharov, L. E.

2014-10-01

Progress on the Disruption Simulation Code (DSC-3D) development and benchmarking will be presented. The DSC-3D is one-fluid nonlinear time-dependent MHD code, which utilizes fully 3D toroidal geometry for the first wall, pure vacuum and plasma itself, with adaptation to the moving plasma boundary and accurate resolution of the plasma surface current. Suppression of fast magnetosonic scale by the plasma inertia neglecting will be demonstrated. Due to code adaptive nature, self-consistent plasma surface current modeling during non-linear dynamics of the Vertical Displacement Event (VDE) is accurately provided. Separation of the plasma surface current on Evans and Hiro currents during simulation of fully developed VDE, then the plasma touches in-vessel tiles, will be discussed. Work is supported by the US DOE SBIR Grant # DE-SC0004487.

Self-consistent one dimension in space and three dimension in velocity kinetic trajectory simulation model of magnetized plasma-wall transition

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

Chalise, Roshan, E-mail: plasma.roshan@gmail.com; Khanal, Raju

2015-11-15

We have developed a self-consistent 1d3v (one dimension in space and three dimension in velocity) Kinetic Trajectory Simulation (KTS) model, which can be used for modeling various situations of interest and yields results of high accuracy. Exact ion trajectories are followed, to calculate along them the ion distribution function, assuming an arbitrary injection ion distribution. The electrons, on the other hand, are assumed to have a cut-off Maxwellian velocity distribution at injection and their density distribution is obtained analytically. Starting from an initial guess, the potential profile is iterated towards the final time-independent self-consistent state. We have used it tomore » study plasma sheath region formed in presence of an oblique magnetic field. Our results agree well with previous works from other models, and hence, we expect our 1d3v KTS model to provide a basis for the studying of all types of magnetized plasmas, yielding more accurate results.« less

Low-density homogeneous symmetric nuclear matter: Disclosing dinucleons in coexisting phases

NASA Astrophysics Data System (ADS)

Arellano, Hugo F.; Delaroche, Jean-Paul

2015-01-01

The effect of in-medium dinucleon bound states on self-consistent single-particle fields in Brueckner, Bethe and Goldstone theory is investigated in symmetric nuclear matter at zero temperature. To this end, dinucleon bound state occurences in the 1 S 0 and 3 SD 1 channels are explicitly accounted for --within the continuous choice for the auxiliary fields-- while imposing self-consistency in Brueckner-Hartree-Fock approximation calculations. Searches are carried out at Fermi momenta in the range fm-1, using the Argonne bare nucleon-nucleon potential without resorting to the effective-mass approximation. As a result, two distinct solutions meeting the self-consistency requirement are found with overlapping domains in the interval 0.130 fm-1 0.285 fm-1, corresponding to mass densities between and g cm-3. Effective masses as high as three times the nucleon mass are found in the coexistence domain. The emergence of superfluidity in relationship with BCS pairing gap solutions is discussed.

Three-dimensional particle-in-cell simulation on gain saturation effect of microchannel plate

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

Wang, Qiangqiang; Yuan, Zheng; Cao, Zhurong, E-mail: cao33jin@aliyun.com

We present here the results of the simulation work, using the three-dimensional particle-in-cell method, on the performance of the lead glass microchannel plate under saturated state. We calculated the electron cascade process with different DC bias voltages under both self-consistent condition and non-self-consistent condition. The comparative results have demonstrated that the strong self-consistent field can suppress the cascade process and make the microchannel plate saturated. The simulation results were also compared to the experimental data and good agreement was obtained. The simulation results also show that the electron multiplication process in the channel is accompanied by the buildup process ofmore » positive charges in the channel wall. Though the interactions among the secondary electron cloud in the channel, the positive charges in the channel wall, and the external acceleration field can make the electron-surface collision more frequent, the collision energy will be inevitably reduced, thus the electron gain will also be reduced.« less

Self-consistent theory of nanodomain formation on non-polar surfaces of ferroelectrics

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

Morozovska, Anna N.; Obukhovskii, Vyacheslav; Fomichov, Evhen

2016-04-28

We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy alongmore » the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNbO3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.« less

Preshock region acceleration of implanted cometary H(+) and O(+)

NASA Astrophysics Data System (ADS)

Gombosi, T. I.

1988-01-01

A self-consistent, three-fluid model of plasma transport and implanted ion acceleration in the unshocked solar wind is presented. The solar wind plasma is depleted by charge exchange with the expanding cometary exosphere, while implanted protons and heavy ions are produced by photoionization and charge transfer and lost by charge exchange. A generalized transport equation describing convection, adiabatic and diffusive velocity change, and the appropriate production terms is used to describe the evolution of the two cometary ion components, while the moments of the Boltzmann equation are used to calculate the solar wind density and pressure. The flow velocity is obtained self-consistently by combining the conservation equations of the three ion species. The results imply that second-order Fermi acceleration can explain the implanted spectra observed in the unshocked solar wind. Comparison of measured and calculated distribution indicates that spatial diffusion of implanted ions probably plays an important role in forming the energetic particle environment in the shock vicinity.

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Hybrid configuration mixing model for odd nuclei

NASA Astrophysics Data System (ADS)

Colò, G.; Bortignon, P. F.; Bocchi, G.

2017-03-01

In this work, we introduce a new approach which is meant to be a first step towards complete self-consistent low-lying spectroscopy of odd nuclei. So far, we essentially limit ourselves to the description of a double-magic core plus an extra nucleon. The model does not contain any free adjustable parameter and is instead based on a Hartree-Fock (HF) description of the particle states in the core, together with self-consistent random-phase approximation (RPA) calculations for the core excitations. We include both collective and noncollective excitations, with proper care of the corrections due to the overlap between them (i.e., due to the nonorthonormality of the basis). As a consequence, with respect to traditional particle-vibration coupling calculations in which one can only address single-nucleon states and particle-vibration multiplets, we can also describe states of shell-model types like 2 particle-1 hole. We will report results for 49Ca and 133Sb and discuss future perspectives.

All-electron density functional calculation on insulin with quasi-canonical localized orbitals.

PubMed

Inaba, Toru; Tahara, Saisei; Nisikawa, Nobutaka; Kashiwagi, Hiroshi; Sato, Fumitoshi

2005-07-30

An all-electron density functional (DF) calculation on insulin was performed by the Gaussian-based DF program, ProteinDF. Quasi-canonical localized orbitals (QCLOs) were used to improve the initial guess for the self-consistent field (SCF) calculation. All calculations were carried out by parallel computing on eight processors of an Itanium2 cluster (SGI Altix3700) with a theoretical peak performance of 41.6 GFlops. It took 35 h for the whole calculation. Insulin is a protein hormone consisting of two peptide chains linked by three disulfide bonds. The numbers of residues, atoms, electrons, orbitals, and auxiliary functions are 51, 790, 3078, 4439, and 8060, respectively. An all-electron DF calculation on insulin was successfully carried out, starting from connected QCLOs. Regardless of a large molecule with complicated topology, the differences in the total energy and the Mulliken atomic charge between initial and converged wavefunctions were very small. The calculation proceeded smoothly without any trial and error, suggesting that this is a promising method to obtain SCF convergence on large molecules such as proteins.

Intrinsic defects and spectral characteristics of SrZrO3 perovskite

NASA Astrophysics Data System (ADS)

Li, Zhenzhang; Duan, He; Jin, Yahong; Zhang, Shaoan; Lv, Yang; Xu, Qinfang; Hu, Yihua

2018-04-01

First-principles calculations and experiment analysis were performed to study the internal relation between seven types of intrinsic defects and the persistent luminescence in SrZrO3 host material. The calculation shows that rich zirconium defects have the low energy cost and thus are easy to form. Zr vacancies are too high energy to play any role in defect which is related luminescence phenomenon of SrZrO3 phosphor. However, oxygen vacancies stand out as a likely candidate, because it can yield two carrier reservoirs: a fully-occupied singlet electron's reservoir which lies above the valence band maximum, and an empty triply degenerate hole's reservoir which is just below the conduction band minimum. Sr vacancies are not directly relevant to the persistent luminescence due to its too shallow electron trap level. The characteristics of these defects are fully explained by the equilibrium properties of SrZrO3. An experimental study of the thermoluminescence glow for these defects is conducted and the calculation is consistent with the experimental results. A mechanism of the persistent luminescence for SrZrO3:Pr3+, Eu3+ is explained according to oxygen vacancies trap center. Findings of this study may serve as theoretical references for controlling intrinsic traps by more refined experiments.

On Wave Processes in the Solar Atmosphere

NASA Technical Reports Server (NTRS)

Musielak, Z. E.

1998-01-01

This grant was awarded by NASA/MSFC to The University of Alabama in Huntsville (UAH) to investigate the physical processes responsible for heating and wind acceleration in the solar atmosphere, and to construct theoretical, self-consistent and time-dependent solar wind models based on the momentum deposition by finite amplitude and nonlinear Alfven waves. In summary, there are three main goals of the proposed research: (1) Calculate the wave energy spectra and wave energy fluxes carried by magnetic non- magnetic waves. (2) Find out which mechanism dominates in supplying the wave energy to different parts of the solar atmosphere. (3) Use the results obtained in (1) and (2) to construct theoretical, self-consistent and time- dependent models of the solar wind. We have completed the first goal by calculating the amount of non-radiative energy generated in the solar convection zone as acoustic waves and as magnetic tube waves. To calculate the amount of wave energy carried by acoustic waves, we have used the Lighthill-Stein theory for sound generation modified by Musielak, Rosner, Stein & Ulmschneider (1994). The acoustic wave energy fluxes for stars located in different regions of the Hertzsprung-Russell (H-R) diagram have also been computed. The wave energy fluxes carried by longitudinal and transverse waves along magnetic flux tubes have been calculated by using both analytical and numerical methods. Our analytical approach is based a theory developed by Musielak, Rosner & Ulmschnelder and Musielak, Rosner, Gall & Ulmschneider, which allows computing the wave energy fluxes for linear tube waves. A numerical approach has been developed by Huang, Musielak & Ulmschneider and Ulmschneider & Musielak to compute the energy fluxes for nonlinear tube waves. Both methods have been used to calculate the wave energy fluxes for stars located in different regions of the HR diagram (Musielak, Rosner & Ulmschneider 1998; Ulmschneider, Musielak & Fawzy 1998). Having obtained the wave energy fluxes for acoustic and magnetic tube waves, we have investigated the behavior of these waves in the solar and stellar atmospheres. The results of our extensive studies have been published in many papers and presented at numerous scientific meetings. In these studies we have investigated different aspects of propagation of acoustic and magnetic waves, the efficiency of energy transfer along magnetic structures in the solar atmosphere, and behavior of Alfven waves in stgeady and expanding solar and stellar atmospheres. Recently, we have used some of these results to construct first purely theoretical, two component and time-dependent models of solar and stellar chromospheres. Finally, to address the third goal, we have constructed first fully theoretical, self-consistent and time dependent wind models based on the momentum deposition by non-linear Alfven waves. The full set of single-fluid MHD equations with the background flow has been solved by using a modified version of the ZEUS MHD code. The constructed wind models are radially symmetric with the magnetic field decreasing radially and the initial outflow is described by the standard Parker wind solution. In contrast to previous studies, no assumptions regarding wave linearity, wave damping, and wave-flow interaction are made; the models thus naturally account for the backreaction of the wind on the waves as well as for the nonlinear interaction between different types of MHD waves. The models have been used to explain the origin of fast speed streams in solar coronal holes. The obtained results clearly demonstrate that the momentum deposition by Alfven waves in the solar wind can be sufficient to explain the origin of fast stream components of the solar wind. The range of wave amplitudes required to obtain the desired results seems to be in good agreement with recent observations.

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

Masoumi, Ali; Vilenkin, Alexander; Yamada, Masaki, E-mail: ali@cosmos.phy.tufts.edu, E-mail: vilenkin@cosmos.phy.tufts.edu, E-mail: Masaki.Yamada@tufts.edu

In the landscape perspective, our Universe begins with a quantum tunneling from an eternally-inflating parent vacuum, followed by a period of slow-roll inflation. We investigate the tunneling process and calculate the probability distribution for the initial conditions and for the number of e-folds of slow-roll inflation, modeling the landscape by a small-field one-dimensional random Gaussian potential. We find that such a landscape is fully consistent with observations, but the probability for future detection of spatial curvature is rather low, P ∼ 10{sup −3}.

Correlation energy extrapolation by many-body expansion

DOE PAGES

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; ...

2017-01-09

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

Correlation energy extrapolation by many-body expansion

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

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

The relaxation matrix for symmetric tops with inversion symmetry. I. Effects of line coupling on self-broadened ν1 and pure rotational bands of NH3.

PubMed

Ma, Q; Boulet, C

2016-06-14

The Robert-Bonamy formalism has been commonly used to calculate half-widths and shifts of spectral lines for decades. This formalism is based on several approximations. Among them, two have not been fully addressed: the isolated line approximation and the neglect of coupling between the translational and internal motions. Recently, we have shown that the isolated line approximation is not necessary in developing semi-classical line shape theories. Based on this progress, we have been able to develop a new formalism that enables not only to reduce uncertainties on calculated half-widths and shifts, but also to model line mixing effects on spectra starting from the knowledge of the intermolecular potential. In our previous studies, the new formalism had been applied to linear and asymmetric-top molecules. In the present study, the method has been extended to symmetric-top molecules with inversion symmetry. As expected, the inversion splitting induces a complete failure of the isolated line approximation. We have calculated the complex relaxation matrices of self-broadened NH3. The half-widths and shifts in the ν1 and the pure rotational bands are reported in the present paper. When compared with measurements, the calculated half-widths match the experimental data very well, since the inapplicable isolated line approximation has been removed. With respect to the shifts, only qualitative results are obtained and discussed. Calculated off-diagonal elements of the relaxation matrix and a comparison with the observed line mixing effects are reported in the companion paper (Paper II).

Self-consistent particle-in-cell simulations of fundamental and harmonic radio plasma emission mechanisms

NASA Astrophysics Data System (ADS)

Tsiklauri, D.; Thurgood, J. O.

2015-12-01

first co-author Jonathan O. Thurgood (QMUL) The simulation of three-wave interaction based plasma emission, an underlying mechanism for type III solar radio bursts, is a challenging task requiring fully-kinetic, multi-dimensional models. This paper aims to resolve a contradiction in past attempts, whereby some authors report that no such processes occur and others draw conflicting conclusions, by using 2D, fully kinetic, particle-in-cell simulations of relaxing electron beams. Here we present the results of particle-in-cell simulations which for different physical parameters permit or prohibit the plasma emission. We show that the possibility of plasma emission is contingent upon the frequency of the initial electrostatic waves generated by the bump-in-tail instability, and that these waves may be prohibited from participating in the necessary three-wave interactions due to the frequency beat requirements. We caution against simulating astrophysical radio bursts using unrealistically dense beams (a common approach which reduces run time), as the resulting non-Langmuir characteristics of the initial wave modes significantly suppresses the emission. Comparison of our results indicates that, contrary to the suggestions of previous authors, a plasma emission mechanism based on two counter-propagating beams is unnecessary in astrophysical context. Finally, we also consider the action of the Weibel instability, which generates an electromagnetic beam mode. As this provides a stronger contribution to electromagnetic energy than the emission, we stress that evidence of plasma emission in simulations must disentangle the two contributions and not simply interpret changes in total electromagnetic energy as the evidence of plasma emission. In summary, we present the first self-consistent demonstration of fundamental and harmonic plasma emission from a single-beam system via fully kinetic numerical simulation. Pre-print can be found at http://astro.qmul.ac.uk/~tsiklauri/jtdt1.pdf

Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows

NASA Astrophysics Data System (ADS)

Cohen, Bruce; Umansky, Maxim

2013-10-01

Progress is reported on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge. This extends previous work to include self-consistent zonal flows and their effects. The previous work addressed simulation of L-mode tokamak edge turbulence using the turbulence code BOUT that solves Braginskii-based plasma fluid equations in tokamak edge domain. The calculations use realistic single-null geometry and plasma parameters of the DIII-D tokamak and produce fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows

NASA Astrophysics Data System (ADS)

Cohen, Bruce; Umansky, Maxim

2013-10-01

Progress on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge is summarized in this mini-conference talk. A more detailed report on this work is presented in a poster at this conference. This work extends our previous work to include self-consistent zonal flows and their effects. The previous work addressed the simulation of L-mode tokamak edge turbulence using the turbulence code BOUT. The calculations used realistic single-null geometry and plasma parameters of the DIII-D tokamak and produced fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the US Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

Acceleration of intensity-modulated radiotherapy dose calculation by importance sampling of the calculation matrices.

PubMed

Thieke, Christian; Nill, Simeon; Oelfke, Uwe; Bortfeld, Thomas

2002-05-01

In inverse planning for intensity-modulated radiotherapy, the dose calculation is a crucial element limiting both the maximum achievable plan quality and the speed of the optimization process. One way to integrate accurate dose calculation algorithms into inverse planning is to precalculate the dose contribution of each beam element to each voxel for unit fluence. These precalculated values are stored in a big dose calculation matrix. Then the dose calculation during the iterative optimization process consists merely of matrix look-up and multiplication with the actual fluence values. However, because the dose calculation matrix can become very large, this ansatz requires a lot of computer memory and is still very time consuming, making it not practical for clinical routine without further modifications. In this work we present a new method to significantly reduce the number of entries in the dose calculation matrix. The method utilizes the fact that a photon pencil beam has a rapid radial dose falloff, and has very small dose values for the most part. In this low-dose part of the pencil beam, the dose contribution to a voxel is only integrated into the dose calculation matrix with a certain probability. Normalization with the reciprocal of this probability preserves the total energy, even though many matrix elements are omitted. Three probability distributions were tested to find the most accurate one for a given memory size. The sampling method is compared with the use of a fully filled matrix and with the well-known method of just cutting off the pencil beam at a certain lateral distance. A clinical example of a head and neck case is presented. It turns out that a sampled dose calculation matrix with only 1/3 of the entries of the fully filled matrix does not sacrifice the quality of the resulting plans, whereby the cutoff method results in a suboptimal treatment plan.

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

Wright, Alan F.; Modine, Normand A.

We show scaling results for materials of interest in Sandia Radiation-Effects and High-Energy-Density-Physics Mission Areas. Each timing is from a self-consistent calculation for bulk material. Two timings are given: (1) walltime for the construction of the CR exchange operator (Exchange-Operator) and (2) walltime for everything else (non-Exchange-Operator).

How can self-efficacy be increased? Meta-analysis of dietary interventions.

PubMed

Prestwich, Andrew; Kellar, Ian; Parker, Richard; MacRae, Siobhan; Learmonth, Matthew; Sykes, Bianca; Taylor, Natalie; Castle, Holly

2014-01-01

Targeting individuals' beliefs that they are able to eat healthily can improve dietary-related behaviours. However, the most effective behaviour change techniques (BCTs) to promote dietary self-efficacy have not been systematically reviewed. This research addressed this gap. Studies testing the effect of interventions on healthy eating and underlying dietary-related self-efficacy, within randomised controlled trials, were systematically reviewed in MEDLINE, EMBASE and PSYCINFO. Two reviewers independently coded intervention content in both intervention and comparison groups. Data pertaining to study quality were also extracted. Random effects meta-analysis was used to calculate an overall effect size on dietary self-efficacy for each study. The associations between 26 BCTs and self-efficacy effects were calculated using meta-regression. In some of the analyses, interventions that incorporated self-monitoring (tracking one's own food-related behaviour), provided feedback on performance, prompted review of behavioural goals, provided contingent rewards (rewarding diet success), or planned for social support/social change increased dietary self-efficacy significantly more than interventions that did not. Stress management was consistently associated with self-efficacy effects across all analyses. There was strong evidence for stress management and weaker evidence for a number of other BCTs. The findings can be used to develop more effective, theory- and evidence-based behavioural interventions.

Self-force via m-mode regularization and 2+1D evolution. II. Scalar-field implementation on Kerr spacetime

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

Dolan, Sam R.; Barack, Leor; Wardell, Barry

2011-10-15

This is the second in a series of papers aimed at developing a practical time-domain method for self-force calculations in Kerr spacetime. The key elements of the method are (i) removal of a singular part of the perturbation field with a suitable analytic 'puncture' based on the Detweiler-Whiting decomposition, (ii) decomposition of the perturbation equations in azimuthal (m-)modes, taking advantage of the axial symmetry of the Kerr background, (iii) numerical evolution of the individual m-modes in 2+1 dimensions with a finite-difference scheme, and (iv) reconstruction of the physical self-force from the mode sum. Here we report an implementation of themore » method to compute the scalar-field self-force along circular equatorial geodesic orbits around a Kerr black hole. This constitutes a first time-domain computation of the self-force in Kerr geometry. Our time-domain code reproduces the results of a recent frequency-domain calculation by Warburton and Barack, but has the added advantage of being readily adaptable to include the backreaction from the self-force in a self-consistent manner. In a forthcoming paper--the third in the series--we apply our method to the gravitational self-force (in the Lorenz gauge).« less

Collision dynamics of H+ + N2 at low energies based on time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Gao, C.-Z.; Wei, B.

2018-02-01

Using time-dependent density-functional theory at the level of local density approximation augmented by a self-interaction correction and coupled non-adiabatically to molecular dynamics, we study, from a theoretical perspective, scattering dynamics of the proton in collisions with the N2 molecule at 30 eV. Nine different collision configurations are employed to analyze the proton energy loss spectra, electron depletion, scattering angles and self-interaction effects. Our results agree qualitatively with the experimental data and previous theoretical calculations. The discrepancies are ascribed to the limitation of the theoretical models in use. We find that self-interaction effects can significantly influence the electron capture and the excited diatomic vibrational motion, which is in consistent with other calculations. In addition, it is found that the molecular structure can be readily retrieved from the proton energy loss spectra due to a significant momentum transfer in head-on collisions.

A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

PubMed

Klähn, Marco; Seduraman, Abirami; Wu, Ping

2008-11-06

We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes as well as the simulated GILs. The proposed diffusion model facilitates the qualitative a priori prediction of the impact of ion modifications on the diffusive characteristics of new ionic liquids.

Fels-Rand: an Xlisp-Stat program for the comparative analysis of data under phylogenetic uncertainty.

PubMed

Blomberg, S

2000-11-01

Currently available programs for the comparative analysis of phylogenetic data do not perform optimally when the phylogeny is not completely specified (i.e. the phylogeny contains polytomies). Recent literature suggests that a better way to analyse the data would be to create random trees from the known phylogeny that are fully-resolved but consistent with the known tree. A computer program is presented, Fels-Rand, that performs such analyses. A randomisation procedure is used to generate trees that are fully resolved but whose structure is consistent with the original tree. Statistics are then calculated on a large number of these randomly-generated trees. Fels-Rand uses the object-oriented features of Xlisp-Stat to manipulate internal tree representations. Xlisp-Stat's dynamic graphing features are used to provide heuristic tools to aid in analysis, particularly outlier analysis. The usefulness of Xlisp-Stat as a system for phylogenetic computation is discussed. Available from the author or at http://www.uq.edu.au/~ansblomb/Fels-Rand.sit.hqx. Xlisp-Stat is available from http://stat.umn.edu/~luke/xls/xlsinfo/xlsinfo.html. s.blomberg@abdn.ac.uk

Study of ultrasonic attenuation in f-electron systems in the paramagnetic limit of Coulomb interaction

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

Shadangi, Asit Ku., E-mail: asitshad@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in

2015-05-15

We report here a microscopic model study of ultrasonic attenuation in f-electron systems based on Periodic Anderson Model in which Coulomb interaction is considered within a mean-field approximation for a weak interaction. The Phonon is coupled to the conduction band and f-electrons. The phonon Green's function is calculated by Zubarev's technique of the Green's function method. The temperature dependent ultrasonic attenuation co-efficient is calculated from the imaginary part of the phonon self-energy in the dynamic and long wave length limit. The f-electron occupation number is calculated self-consistently in paramagnetic limit of Coulomb interaction. The effect of the Coulomb interaction onmore » ultrasonic attenuation is studied by varying the phonon coupling parameters to the conduction and f-electrons, hybridization strength, the position of f-level and the Coulomb interaction Strength. Results are discussed on the basis of experimental results.« less

Correlate of self-care and self-neglect among community-dwelling older adults

PubMed Central

Mardan, Homa; Hamid, TengkuAizan; Redzuan, Ma’rof; Ibrahim, Rahimah

2014-01-01

Background: The prevalence of self-neglect among the elderly is expected to rise with a rapid increase in the growth of the older population. However, self-neglect in the elderly and the factors related to it are not fully understood due to the limited research in the area, lack of consensus in the definition of the concept, and limited instrumentation. The purpose of this study was to investigate the relationship between selected socio-demographic factors on self-care and self-neglect among older persons living in the community. Materials and Methods: A cross-sectional survey design with cluster sampling was adopted for the study. Data were gathered from 201 older persons aged 60 years and over in the state of Selangor, Malaysia, through face-to-face interviews in their homes with a team of trained enumerators. A new instrument was developed to measure self-neglect. Results: The internal consistency of the new instrument showed a reliability of 0.90. A significant bivariate relationship was noted between self-care and self-neglect. The socio-demographic factors were also reported between self-care and self-neglect. Conclusions: The new instrument of elder self-neglect (ESN) could be used to measure self-neglect in a community dwelling. The need to increase the self-care skills and the capacity of self-care among older adults is crucial in order to reduce self-neglect and enhance their well-being. PMID:25949256

Preface to Special Topic: Collective Effects in Particle Beams and Nonneutral Plasmas

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

Gilson, Erik P.; Qin, Hong

Nonneutral plasmas are plasma systems in which there is no overall charge neutrality, including the limit of systems that are fully unneutralized in which there are particles of only a single sign of charge. Here, examples of nonneutral plasmas include charged-particle beams, pure electron plasmas, pure positron plasmas, and pure-ion plasmas consisting of a variety of ion charge states in a single trap. A key feature of nonneutral plasmas which distinguishes them from quasineutral plasmas is that their self-electric and self-magnetic fields can play a dominant role in the behavior of the system. Moreover, single-component plasmas can be confined inmore » states of global thermal equilibrium, enabling detailed theoretical and experimental studies of fundamental plasma phenomena and precise testing of models.« less

Electrokinetic Supercapacitor for Simultaneous Harvesting and Storage of Mechanical Energy.

PubMed

Yang, Peihua; Qu, Xiaopeng; Liu, Kang; Duan, Jiangjiang; Li, Jia; Chen, Qian; Xue, Guobin; Xie, Wenke; Xu, Zhimou; Zhou, Jun

2018-03-07

Energy harvesting and storage are two distinct processes that are generally achieved using two separated parts based on different physical and chemical principles. Here we report a self-charging electrokinetic supercapacitor that directly couples the energy harvesting and storage processes into one device. The device consists of two identical carbon nanotube/titanium electrodes, separated by a piece of anodic aluminum oxide nanochannels membrane. Pressure-driven electrolyte flow through the nanochannels generates streaming potential, which can be used to charge the capacitive electrodes, accomplishing simultaneous energy generation and storage. The device stores electric charge density of 0.4 mC cm -2 after fully charging under pressure of 2.5 bar. This work may offer a train of thought for the development of a new type of energy unit for self-powered systems.

Preface to Special Topic: Collective Effects in Particle Beams and Nonneutral Plasmas

DOE PAGES

Gilson, Erik P.; Qin, Hong

2018-01-30

Nonneutral plasmas are plasma systems in which there is no overall charge neutrality, including the limit of systems that are fully unneutralized in which there are particles of only a single sign of charge. Here, examples of nonneutral plasmas include charged-particle beams, pure electron plasmas, pure positron plasmas, and pure-ion plasmas consisting of a variety of ion charge states in a single trap. A key feature of nonneutral plasmas which distinguishes them from quasineutral plasmas is that their self-electric and self-magnetic fields can play a dominant role in the behavior of the system. Moreover, single-component plasmas can be confined inmore » states of global thermal equilibrium, enabling detailed theoretical and experimental studies of fundamental plasma phenomena and precise testing of models.« less

Self-consistent modeling of laminar electrohydrodynamic plumes from ultra-sharp needles in cyclohexane

NASA Astrophysics Data System (ADS)

Becerra, Marley; Frid, Henrik; Vázquez, Pedro A.

2017-12-01

This paper presents a self-consistent model of electrohydrodynamic (EHD) laminar plumes produced by electron injection from ultra-sharp needle tips in cyclohexane. Since the density of electrons injected into the liquid is well described by the Fowler-Nordheim field emission theory, the injection law is not assumed. Furthermore, the generation of electrons in cyclohexane and their conversion into negative ions is included in the analysis. Detailed steady-state characteristics of EHD plumes under weak injection and space-charge limited injection are studied. It is found that the plume characteristics far from both electrodes and under weak injection can be accurately described with an asymptotic simplified solution proposed by Vazquez et al. ["Dynamics of electrohydrodynamic laminar plumes: Scaling analysis and integral model," Phys. Fluids 12, 2809 (2000)] when the correct longitudinal electric field distribution and liquid velocity radial profile are used as input. However, this asymptotic solution deviates from the self-consistently calculated plume parameters under space-charge limited injection since it neglects the radial variations of the electric field produced by a high-density charged core. In addition, no significant differences in the model estimates of the plume are found when the simulations are obtained either with the finite element method or with a diffusion-free particle method. It is shown that the model also enables the calculation of the current-voltage characteristic of EHD laminar plumes produced by electron field emission, with good agreement with measured values reported in the literature.

Derivation of the density functional theory from the cluster expansion.

PubMed

Hsu, J Y

2003-09-26

The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the local density approximation. The pair correlation is described as a two-body collision of bound-state electrons, and modifies the electron- electron interaction energy as well as the kinetic energy. The theory admits excited states, and has no self-interaction energy.

Effects of two-loop contributions in the pseudofermion functional renormalization group method for quantum spin systems

NASA Astrophysics Data System (ADS)

Rück, Marlon; Reuther, Johannes

2018-04-01

We implement an extension of the pseudofermion functional renormalization group method for quantum spin systems that takes into account two-loop diagrammatic contributions. An efficient numerical treatment of the additional terms is achieved within a nested graph construction which recombines different one-loop interaction channels. In order to be fully self-consistent with respect to self-energy corrections, we also include certain three-loop terms of Katanin type. We first apply this formalism to the antiferromagnetic J1-J2 Heisenberg model on the square lattice and benchmark our results against the previous one-loop plus Katanin approach. Even though the renormalization group (RG) equations undergo significant modifications when including the two-loop terms, the magnetic phase diagram, comprising Néel ordered and collinear ordered phases separated by a magnetically disordered regime, remains remarkably unchanged. Only the boundary position between the disordered and the collinear phases is found to be moderately affected by two-loop terms. On the other hand, critical RG scales, which we associate with critical temperatures Tc, are reduced by a factor of ˜2 indicating that the two-loop diagrams play a significant role in enforcing the Mermin-Wagner theorem. Improved estimates for critical temperatures are also obtained for the Heisenberg ferromagnet on the three-dimensional simple cubic lattice where errors in Tc are reduced by ˜34 % . These findings have important implications for the quantum phase diagrams calculated within the previous one-loop plus Katanin approach which turn out to be already well converged.

Atmospherical simulations of the OMEGA/MEX observations

NASA Astrophysics Data System (ADS)

Melchiorri, R.; Drossart, P.; Combes, M.; Encrenaz, T.; Fouchet, T.; Forget, F.; Bibring, J. P.; Ignatiev, N.; Moroz, V.; OMEGA Team

The modelization of the atmospheric contribution in the martian spectrum is an important step for the OMEGA data analysis.A full line by line radiative transfer calculation is made for the gas absorption; the dust opacity component, in a first approximation, is calculated as an optically thin additive component.Due to the large number of parameters needed in the calculations, the building of a huge data base to be interpolated is not envisageable, for each observed OMEGA spectrum with calculation for all the involved parameters (atmospheric pressure, water abundance, CO abundance, dust opacity and geometric angles of observation). The simulation of the observations allows us to fix all the orbital parameters and leave the unknown parameters as the only variables.Starting from the predictions of the current meteorological models of Mars we build a smaller data base corresponding on each observation. We present here a first order simulation, which consists in retrieving atmospheric contribution from the solar reflected component as a multiplicative (for gas absorption) and an additive component (for suspended dust contribution); although a fully consistent approach will require to include surface and atmosphere contributions together in synthetic calculations, this approach is sufficient for retrieving mineralogic information cleaned from atmospheric absorption at first order.First comparison to OMEGA spectra will be presented, with first order retrieval of CO2 pressure, CO and H2O abundance, and dust opacity.

Electron and positron states in HgBa2CuO4

NASA Astrophysics Data System (ADS)

Barbiellini, B.; Jarlborg, T.

1994-08-01

Local-density-calculations of the electronic structure of HgBa2CuO4 have been performed with the self-consistent linear muffin-tin orbital method. The positron-density distribution and its sensitivity due to different potentials are calculated. The annihilation rates are computed in order to study the chemical bonding and to predict the Fermi-surface signal. Comparisons are made with previous calculations on other high-Tc copper oxides concerning the Fermi-surface properties and electron-positron overlap. We discuss the possibility of observing the Fermi surface associated with the Cu-O planes in positron-annihilation experiments.

Assessing institutional support for Hispanic nursing student retention: a study to evaluate the psychometric properties of two self-assessment inventories.

PubMed

Bond, Mary Lou; Cason, Carolyn L

2014-01-01

To assess the content validity and internal consistency reliability of the Healthcare Professions Education Program Self-Assessment (PSA) and the Institutional Self-Assessment for Factors Supporting Hispanic Student Retention (ISA). Health disparities among vulnerable populations are among the top priorities demanding attention in the United States. Efforts to recruit and retain Hispanic nursing students are essential. Based on a sample of provosts, deans/directors, and an author of the Model of Institutional Support, participants commented on the perceived validity and usefulness of each item of the PSA and ISA. Internal consistency reliability was calculated by Cronbach's alpha using responses from nursing schools in states with large Hispanic populations. The ISA and PSA were found to be reliable and valid tools for assessing institutional friendliness. The instruments highlight strengths and identify potential areas of improvement at institutional and program levels.

Kinetics versus thermodynamics in materials modeling: The case of the di-vacancy in iron

NASA Astrophysics Data System (ADS)

Djurabekova, F.; Malerba, L.; Pasianot, R. C.; Olsson, P.; Nordlund, K.

2010-07-01

Monte Carlo models are widely used for the study of microstructural and microchemical evolution of materials under irradiation. However, they often link explicitly the relevant activation energies to the energy difference between local equilibrium states. We provide a simple example (di-vacancy migration in iron) in which a rigorous activation energy calculation, by means of both empirical interatomic potentials and density functional theory methods, clearly shows that such a link is not granted, revealing a migration mechanism that a thermodynamics-linked activation energy model cannot predict. Such a mechanism is, however, fully consistent with thermodynamics. This example emphasizes the importance of basing Monte Carlo methods on models where the activation energies are rigorously calculated, rather than deduced from widespread heuristic equations.

Parental Attachment and Adolescents' Perception of School Alienation: The Mediation Role of Self-Esteem and Adjustment.

PubMed

Kocayörük, Ercan; Şimşek, Ömer Faruk

2016-01-01

The present study examined the relationship between adolescents' attachment to parents and their feelings of alienation in the school context by considering the mediating role of adjustment and self-esteem. It was proposed that the degree of attachment to one's parents was associated with adjustment and self-esteem, which in turn predicted possible school alienation. A total of 227 students completed self-report measures on parental attachment, adjustment, self-esteem, and alienation from school. Results were consistent with the attachment theory and related literature that posits that (a) secure attachment to parents was associated with adjustment and self-esteem, (b) secure attachment to parents was negatively associated with feelings of school alienation, and (c) adjustment and self-esteem were a crucial mediators between attachment to parents and school alienation. In addition to enhanced adjustment, the self-esteem of adolescents may be an additional factor in reducing alienation at school. The results also supported the mediator role of self-esteem in the relationship between attachment to parents and adjustment. Finally, the relationship between self-esteem and school alienation were shown to be fully mediated by adjustment. The results were discussed in the context of responsibilities of teachers and school counselors, which may provide both students and parents with the skills to improve social functioning in the school context.

Dynamical electron-phonon coupling, G W self-consistency, and vertex effect on the electronic band gap of ice and liquid water

NASA Astrophysics Data System (ADS)

Ziaei, Vafa; Bredow, Thomas

2017-06-01

We study the impact of dynamical electron-phonon (el-ph) effects on the electronic band gap of ice and liquid water by accounting for frequency-dependent Fan contributions in the el-ph mediated self-energy within the many-body perturbation theory (MBPT). We find that the dynamical el-ph coupling effects greatly reduce the static el-ph band-gap correction of the hydrogen-rich molecular ice crystal from-2.46 to -0.23 eV in great contrast to the result of Monserrat et al. [Phys. Rev. B 92, 140302 (2015), 10.1103/PhysRevB.92.140302]. This is of particular importance as otherwise the static el-ph gap correction would considerably reduce the electronic band gap, leading to considerable underestimation of the intense peaks of optical absorption spectra of ice which would be in great disagreement to experimental references. By contrast, the static el-ph gap correction of liquid water is very moderate (-0.32 eV), and inclusion of dynamical effects slightly reduces the gap correction to -0.19 eV. Further, we determine the diverse sensitivity of ice and liquid water to the G W self-consistency and show that the energy-only self-consistent approach (GnWn ) exhibits large implicit vertex character in comparison to the quasiparticle self-consistent approach, for which an explicit calculation of vertex corrections is necessary for good agreement with experiment.

Exploring the limits of the self-consistent Born approximation for inelastic electronic transport

NASA Astrophysics Data System (ADS)

Lee, William; Jean, Nicola; Sanvito, Stefano

2009-02-01

The nonequilibrium Green’s function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so-called self-consistent Born approximation (SCBA), where the interaction of the electrons with the vibrations of the molecule is assumed to be weak and it is treated perturbatively. The validity of such assumption and therefore of the SCBA is difficult to establish with certainty. In this work we explore the limitations of the SCBA by using a simple tight-binding model with the electron-phonon coupling strength α chosen as a free parameter. As model devices we consider Au monatomic chains and a H2 molecule sandwiched between Pt electrodes. In both cases, our self-consistent calculations demonstrate a breakdown of the SCBA for large α and we identify a weak and a strong-coupling regime. For weak coupling our SCBA results compare closely with those obtained with exact scattering theory. However in the strong-coupling regime large deviations are found. In particular we demonstrate that there is a critical coupling strength, characteristic of the materials system, beyond which multiple self-consistent solutions can be found depending on the initial conditions in the simulation. These are entirely due to the large contribution of the Hartree self-energy and completely disappear when this is neglected. We attribute this feature to the breakdown of the perturbative expansion leading to the SCBA.

Evolution of Quasiparticle Excitations in a Doped Hubbard Model

NASA Astrophysics Data System (ADS)

Hess, D. W.; Deisz, J. J.; Serene, J. W.

1997-03-01

Self-consistent calculations in the fluctuation exchange approximation for the 2D Hubbard model at half-filling show the evolution of anomalous structure in the self-energy at low energy with decreasing temperature. This structure is inconsistent with a Fermi liquid interpretation of evolving quasiparticle excitations.(J.J. Deisz, D.W. Hess, J.W. Serene, Phys. Rev. Lett. 76), 1312 (1996). Here we present calculations for a doped 2D Hubbard model with U=4t, n = 0.87 and for temperatures down to ~ 0.01t. Unlike the self-energy of the half-filled case, the slope of Re Σ(k_F, \\varepsilon) remains negative and | Im Σ(k_F, \\varepsilon)| shows no anomalous structure and is roughly parabolic at low energy with a very small magnitude at \\varepsilon = 0. In contrast to the `shadows' of antiferromagnetic order observed for half-filling, structure observed in the single-particle spectral function for momenta not on the Fermi surface are consistent with the characteristic depression at \\varepsilon =0 expected for an evolving Fermi liquid.(See e.g.) P.G. Mc Queen, D.W. Hess, J.W. Serene, Phys. Rev. Lett. 71, 129 (1993). No anomalous structure associated with incipient antiferromagnetic order is evident in the momentum distribution function.

Electric dipole moment of diatomic molecules by configuration interaction. IV.

NASA Technical Reports Server (NTRS)

Green, S.

1972-01-01

The theory of basis set dependence in configuration interaction calculations is discussed, taking into account a perturbation model which is valid for small changes in the self-consistent field orbitals. It is found that basis set corrections are essentially additive through first order. It is shown that an error found in a previously published dipole moment calculation by Green (1972) for the metastable first excited state of CO was indeed due to an inadequate basis set as claimed.

Exact Exchange calculations for periodic systems: a real space approach

NASA Astrophysics Data System (ADS)

Natan, Amir; Marom, Noa; Makmal, Adi; Kronik, Leeor; Kuemmel, Stephan

2011-03-01

We present a real-space method for exact-exchange Kohn-Sham calculations of periodic systems. The method is based on self-consistent solutions of the optimized effective potential (OEP) equation on a three-dimensional non-orthogonal grid, using norm conserving pseudopotentials. These solutions can be either exact, using the S-iteration approach, or approximate, using the Krieger, Li, and Iafrate (KLI) approach. We demonstrate, using a variety of systems, the importance of singularity corrections and use of appropriate pseudopotentials.

Relativistic extended Thomas-Fermi calculations with exchange term contributions

NASA Astrophysics Data System (ADS)

Haddad, S.; Weigel, M. K.

1994-10-01

In this investigation we present self-consistent relativistic extended Thomas-Fermi (ETF) and extended Thomas-Fermi-Fock (ETFF) approaches, derived from the semiclassical treatment of the relativistic nuclear Hartree-Fock problem. The approximations are used to describe the ground-state properties of finite nuclei. The resulting equations are solved numerically for several one-boson-exchange (OBE) lagrangians. The results are discussed and compared with the outcome of full quantal Hartree and Hartree-Fock calculations, other semiclassical treatments and experimental data.

The study of molecular spectroscopy by ab initio methods

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.

1991-01-01

This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.

Early stages of the oxidation of metal surfaces. [photoelectron spectroscopy of zinc oxide

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Johnson, K. H.

1978-01-01

Photoemission cross sections were calculated for the ZnO4(-6) cluster using the self consistent-chi alpha- scattered wave theory to display the main features of the ultraviolet and X-ray photoemission data from ZnO. A solid model is suggested for an absolute photoemission intensity comparison resulting in chi alpha intensities which are roughly 70% of the experimental values. Together with the experimental data, the calculations allow a complete determination of the electronic structure of a ZnO surface.

Imaginary parts of coupled electron and phonon propagators

NASA Astrophysics Data System (ADS)

Schwartzman, K.; Lawrence, W. E.

1988-01-01

Quasiparticle and phonon damping rates due to the electron-phonon and Coulomb interactions are obtained directly from the self-energy formalism of strong-coupling theory. This accounts for all processes involving phonon or quasiparticle decay into a single particle-hole pair, or quasiparticle decay by emission or absorption of a single real phonon. The two quasiparticle decay modes are treated on a common footing, without ad hoc separation, by accounting fully for the dynamics of the phonon propagator and the Coulomb vertex-the latter by expansion of the four-point Coulomb vertex function. The results are shown to be expressible in terms of only the physical (i.e., fully renormalized) energies and coupling constants, and are written in terms of spectral functions such as α2F(ω) and its generalizations. Expansion of these in powers of a phonon linewidth parameter distinguishes (in lowest orders) between quasiparticle decay modes involving real and virtual phonons. However, the simplest prescription for calculating decay rates involves an effective scattering amplitude in which this distinction is not made.

Control volume analyses of glottal flow using a fully-coupled numerical fluid-structure interaction model

NASA Astrophysics Data System (ADS)

Yang, Jubiao; Krane, Michael; Zhang, Lucy

2013-11-01

Vocal fold vibrations and the glottal jet are successfully simulated using the modified Immersed Finite Element method (mIFEM), a fully coupled dynamics approach to model fluid-structure interactions. A self-sustained and steady vocal fold vibration is captured given a constant pressure input at the glottal entrance. The flow rates at different axial locations in the glottis are calculated, showing small variations among them due to the vocal fold motion and deformation. To further facilitate the understanding of the phonation process, two control volume analyses, specifically with Bernoulli's equation and Newton's 2nd law, are carried out for the glottal flow based on the simulation results. A generalized Bernoulli's equation is derived to interpret the correlations between the velocity and pressure temporally and spatially along the center line which is a streamline using a half-space model with symmetry boundary condition. A specialized Newton's 2nd law equation is developed and divided into terms to help understand the driving mechanism of the glottal flow.

Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles.

PubMed

Banchio, Adolfo J; Heinen, Marco; Holmqvist, Peter; Nägele, Gerhard

2018-04-07

We report on a comprehensive theory-simulation-experimental study of collective and self-diffusion in concentrated suspensions of charge-stabilized colloidal spheres. In theory and simulation, the spheres are assumed to interact directly by a hard-core plus screened Coulomb effective pair potential. The intermediate scattering function, f c (q, t), is calculated by elaborate accelerated Stokesian dynamics (ASD) simulations for Brownian systems where many-particle hydrodynamic interactions (HIs) are fully accounted for, using a novel extrapolation scheme to a macroscopically large system size valid for all correlation times. The study spans the correlation time range from the colloidal short-time to the long-time regime. Additionally, Brownian Dynamics (BD) simulation and mode-coupling theory (MCT) results of f c (q, t) are generated where HIs are neglected. Using these results, the influence of HIs on collective and self-diffusion and the accuracy of the MCT method are quantified. It is shown that HIs enhance collective and self-diffusion at intermediate and long times. At short times self-diffusion, and for wavenumbers outside the structure factor peak region also collective diffusion, are slowed down by HIs. MCT significantly overestimates the slowing influence of dynamic particle caging. The dynamic scattering functions obtained in the ASD simulations are in overall good agreement with our dynamic light scattering (DLS) results for a concentration series of charged silica spheres in an organic solvent mixture, in the experimental time window and wavenumber range. From the simulation data for the time derivative of the width function associated with f c (q, t), there is indication of long-time exponential decay of f c (q, t), for wavenumbers around the location of the static structure factor principal peak. The experimental scattering functions in the probed time range are consistent with a time-wavenumber factorization scaling behavior of f c (q, t) that was first reported by Segrè and Pusey [Phys. Rev. Lett. 77, 771 (1996)] for suspensions of hard spheres. Our BD simulation and MCT results predict a significant violation of exact factorization scaling which, however, is approximately restored according to the ASD results when HIs are accounted for, consistent with the experimental findings for f c (q, t). Our study of collective diffusion is amended by simulation and theoretical results for the self-intermediate scattering function, f s (q, t), and its non-Gaussian parameter α 2 (t) and for the particle mean squared displacement W(t) and its time derivative. Since self-diffusion properties are not assessed in standard DLS measurements, a method to deduce W(t) approximately from f c (q, t) is theoretically validated.

A cohort study evaluating the implications of biology, weight status and socioeconomic level on global self-esteem competence among female African-American adolescents.

PubMed

Powell-Young, Yolanda M; Zabaleta, Jovanny; Velasco-Gonzalez, Cruz; Sothern, Melinda S

2013-07-01

The link between obesity and self-esteem among minority youth has received minimal empirical evaluation. This study aims to describe the magnitude of risk that body mass index, household income, and transitional age have on global self-esteem levels among African-American adolescents. These analyses were conducted on cross-sectional data obtained from 264 urban-dwelling African-American females between 14 and 18 years of age. Survey data on global self-esteem levels, transitory age, and socioeconomic levels were collected using self-administered questionnaires. Measured height and weight values were used to calculate and categorize weight status according to body mass index. Logistic regression models examined the probability of reporting less than average levels of global self-esteem. Adolescent African-American females residing in low-income households were 10 times more likely to report lower global self-esteem scores than those individuals from more affluent households (95% CI: 1.94, 60.19, p < .001). Neither weight status (95% CI: 0.81, 2.55; p = .26) nor age (95% CI: 0.05, 1.87; p = .82) were significant risk indicators for lower than average levels of global self-esteem among participants in this study. Household income appears to be the greatest predictor of global self-esteem levels. Further research in this area is needed to fully elucidate precursors for psychological health vulnerability and facilitate intervention development.

A Cohort Study Evaluating the Implications of Biology, Weight Status and Socioeconomic Level on Global Self-Esteem Competence Among Female African-American Adolescents

PubMed Central

Powell-Young, Yolanda M.; Zabaleta, Jovanny; Velasco-Gonzalez, Cruz; Sothern, Melinda S.

2014-01-01

The link between obesity and self-esteem among minority youth has received minimal empirical evaluation. This study aims to describe the magnitude of risk that body mass index, household income, and transitional age have on global self-esteem levels among African-American adolescents. These analyses were conducted on cross-sectional data obtained from 264 urban-dwelling African-American females between 14 and 18 years of age. Survey data on global self-esteem levels, transitory age, and socioeconomic levels were collected using self-administered questionnaires. Measured height and weight values were used to calculate and categorize weight status according to body mass index. Logistic regression models examined the probability of reporting less than average levels of global self-esteem. Adolescent African-American females residing in low-income households were 10 times more likely to report lower global self-esteem scores than those individuals from more affluent households (95% CI: 1.94, 60.19, p < .001). Neither weight status (95% CI: 0.81, 2.55; p = .26) nor age (95% CI: 0.05, 1.87; p = .82) were significant risk indicators for lower than average levels of global self-esteem among participants in this study. Household income appears to be the greatest predictor of global self-esteem levels. Further research in this area is needed to fully elucidate precursors for psychological health vulnerability and facilitate intervention development. PMID:24218867

Chiral three-nucleon forces and the evolution of correlations along the oxygen isotopic chain

NASA Astrophysics Data System (ADS)

Cipollone, A.; Barbieri, C.; Navrátil, P.

2015-07-01

Background: Three-nucleon forces (3NFs) have nontrivial implications on the evolution of correlations at extreme proton-neutron asymmetries. Recent ab initio calculations show that leading-order chiral interactions are crucial to obtain the correct binding energies and neutron driplines along the O, N, and F chains [A. Cipollone, C. Barbieri, and P. Navrátil, Phys. Rev. Lett. 111, 062501 (2013), 10.1103/PhysRevLett.111.062501]. Purpose: Here we discuss the impact of 3NFs along the oxygen chain for other quantities of interest, such has the spectral distribution for attachment and removal of a nucleon, spectroscopic factors, and radii. The objective is to better delineate the general effects of 3NFs on nuclear correlations. Methods: We employ self-consistent Green's function (SCGF) theory which allows a comprehensive calculation of the single-particle spectral function. For the closed subshell isotopes, 14O, 16O, 22O, 24O, and 28O, we perform calculations with the Dyson-ADC(3) method, which is fully nonperturbative and is the state of the art for both nuclear physics and quantum chemistry applications. The remaining open-shell isotopes are studied using the newly developed Gorkov-SCGF formalism up to second order. Results: We produce complete plots for the spectral distributions. The spectroscopic factors for the dominant quasiparticle peaks are found to depend very little on the leading-order (NNLO) chiral 3NFs. The latter have small impact on the calculated matter radii, which, however, are consistently obtained smaller than experiment. Similarly, single-particle spectra tend to be too spread with respect to the experiment. This effect might hinder, to some extent, the onset of correlations and screen the quenching of calculated spectroscopic factors. The most important effect of 3NFs is thus the fine tuning of the energies for the dominant quasiparticle states, which governs the shell evolution and the position of driplines. Conclusions: Although present chiral NNLO 3NFs interactions do reproduce the binding energies correctly in this mass region, the details of the nuclear spectral function remain at odds with the experiment showing too-small radii and a too-spread single-particle spectrum, similar to what has already been pointed out for larger masses. This suggests a lack of repulsion in the present model of N N +3 N interactions, which is mildly apparent already for masses in the A =14 - 28 mass range.

Unexpected Ground-State Structure and Mechanical Properties of Ir₂Zr Intermetallic Compound.

PubMed

Zhang, Meiguang; Cao, Rui; Zhao, Meijie; Du, Juan; Cheng, Ke

2018-01-10

Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr 12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm -Ir₂Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir₂Zr were manifested by calculations of the electronic structures.

Correlated Light-Matter Interactions in Cavity QED

NASA Astrophysics Data System (ADS)

Flick, Johannes; Pellegrini, Camilla; Ruggenthaler, Michael; Appel, Heiko; Tokatly, Ilya; Rubio, Angel

2015-03-01

In the last decade, time-dependent density functional theory (TDDFT) has been successfully applied to a large variety of problems, such as calculations of absorption spectra, excitation energies, or dynamics in strong laser fields. Recently, we have generalized TDDFT to also describe electron-photon systems (QED-TDDFT). Here, matter and light are treated on an equal quantized footing. In this work, we present the first numerical calculations in the framework of QED-TDDFT. We show exact solutions for fully quantized prototype systems consisting of atoms or molecules placed in optical high-Q cavities and coupled to quantized electromagnetic modes. We focus on the electron-photon exchange-correlation (xc) contribution by calculating exact Kohn-Sham potentials using fixed-point inversions and present the performance of the first approximated xc-potential based on an optimized effective potential (OEP) approach. Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, and Fritz-Haber-Institut der MPG, Berlin

The OpenCalphad thermodynamic software interface.

PubMed

Sundman, Bo; Kattner, Ursula R; Sigli, Christophe; Stratmann, Matthias; Le Tellier, Romain; Palumbo, Mauro; Fries, Suzana G

2016-12-01

Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into "lookup tables" to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the Open-Calphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility.

The OpenCalphad thermodynamic software interface

PubMed Central

Sundman, Bo; Kattner, Ursula R; Sigli, Christophe; Stratmann, Matthias; Le Tellier, Romain; Palumbo, Mauro; Fries, Suzana G

2017-01-01

Thermodynamic data are needed for all kinds of simulations of materials processes. Thermodynamics determines the set of stable phases and also provides chemical potentials, compositions and driving forces for nucleation of new phases and phase transformations. Software to simulate materials properties needs accurate and consistent thermodynamic data to predict metastable states that occur during phase transformations. Due to long calculation times thermodynamic data are frequently pre-calculated into “lookup tables” to speed up calculations. This creates additional uncertainties as data must be interpolated or extrapolated and conditions may differ from those assumed for creating the lookup table. Speed and accuracy requires that thermodynamic software is fully parallelized and the Open-Calphad (OC) software is the first thermodynamic software supporting this feature. This paper gives a brief introduction to computational thermodynamics and introduces the basic features of the OC software and presents four different application examples to demonstrate its versatility. PMID:28260838

Plasma Diffusion in Self-Consistent Fluctuations

NASA Technical Reports Server (NTRS)

Smets, R.; Belmont, G.; Aunai, N.

2012-01-01

The problem of particle diffusion in position space, as a consequence ofeleclromagnetic fluctuations is addressed. Numerical results obtained with a self-consistent hybrid code are presented, and a method to calculate diffusion coefficient in the direction perpendicular to the mean magnetic field is proposed. The diffusion is estimated for two different types of fluctuations. The first type (resuiting from an agyrotropic in itiai setting)is stationary, wide band white noise, and associated to Gaussian probability distribution function for the magnetic fluctuations. The second type (result ing from a Kelvin-Helmholtz instability) is non-stationary, with a power-law spectrum, and a non-Gaussian probabi lity distribution function. The results of the study allow revisiting the question of loading particles of solar wind origin in the Earth magnetosphere.

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

Finzel, Kati, E-mail: kati.finzel@liu.se

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possiblemore » to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.« less

Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

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

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp; Institute of Transformative Bio-Molecules

2016-09-07

Theoretical approach to design bright bio-imaging molecules is one of the most progressing ones. However, because of the system size and computational accuracy, the number of theoretical studies is limited to our knowledge. To overcome the difficulties, we developed a new method based on reference interaction site model self-consistent field explicitly including spatial electron density distribution and time-dependent density functional theory. We applied it to the calculation of indole and 5-cyanoindole at ground and excited states in gas and solution phases. The changes in the optimized geometries were clearly explained with resonance structures and the Stokes shift was correctly reproduced.

Ab initio calculation of hyperfine splitting constants of molecules

NASA Astrophysics Data System (ADS)

Ohta, K.; Nakatsuji, H.; Hirao, K.; Yonezawa, T.

1980-08-01

Hyperfine splitting (hfs) constants of molecules, methyl, ethyl, vinyl, allyl, cyclopropyl, formyl, O3-, NH2, NO2, and NF2 radicals have been calculated by the pseudo-orbital (PO) theory, the unrestricted HF (UHF), projected UHF (PUHF) and single excitation (SE) CI theories. The pseudo-orbital (PO) theory is based on the symmetry-adapted-cluster (SAC) expansion proposed previously. Several contractions of the Gaussian basis sets of double-zeta accuracy have been examined. The UHF results were consistently too large to compare with experiments and the PUHF results were too small. For molecules studied here, the PO theory and SECI theory gave relatively close results. They were in fair agreement with experiments. The first-order spin-polarization self-consistency effect, which was shown to be important for atoms, is relatively small for the molecules. The present result also shows an importance of eliminating orbital-transformation dependence from conventional first-order perturbation calculations. The present calculations have explained well several important variations in the experimental hfs constants.

aMC fast: automation of fast NLO computations for PDF fits

NASA Astrophysics Data System (ADS)

Bertone, Valerio; Frederix, Rikkert; Frixione, Stefano; Rojo, Juan; Sutton, Mark

2014-08-01

We present the interface between M adG raph5_ aMC@NLO, a self-contained program that calculates cross sections up to next-to-leading order accuracy in an automated manner, and APPL grid, a code that parametrises such cross sections in the form of look-up tables which can be used for the fast computations needed in the context of PDF fits. The main characteristic of this interface, which we dub aMC fast, is its being fully automated as well, which removes the need to extract manually the process-specific information for additional physics processes, as is the case with other matrix-element calculators, and renders it straightforward to include any new process in the PDF fits. We demonstrate this by studying several cases which are easily measured at the LHC, have a good constraining power on PDFs, and some of which were previously unavailable in the form of a fast interface.

Global Particle-in-Cell Simulations of Mercury's Magnetosphere

NASA Astrophysics Data System (ADS)

Schriver, D.; Travnicek, P. M.; Lapenta, G.; Amaya, J.; Gonzalez, D.; Richard, R. L.; Berchem, J.; Hellinger, P.

2017-12-01

Spacecraft observations of Mercury's magnetosphere have shown that kinetic ion and electron particle effects play a major role in the transport, acceleration, and loss of plasma within the magnetospheric system. Kinetic processes include reconnection, the breakdown of particle adiabaticity and wave-particle interactions. Because of the vast range in spatial scales involved in magnetospheric dynamics, from local electron Debye length scales ( meters) to solar wind/planetary magnetic scale lengths (tens to hundreds of planetary radii), fully self-consistent kinetic simulations of a global planetary magnetosphere remain challenging. Most global simulations of Earth's and other planet's magnetosphere are carried out using MHD, enhanced MHD (e.g., Hall MHD), hybrid, or a combination of MHD and particle in cell (PIC) simulations. Here, 3D kinetic self-consistent hybrid (ion particle, electron fluid) and full PIC (ion and electron particle) simulations of the solar wind interaction with Mercury's magnetosphere are carried out. Using the implicit PIC and hybrid simulations, Mercury's relatively small, but highly kinetic magnetosphere will be examined to determine how the self-consistent inclusion of electrons affects magnetic reconnection, particle transport and acceleration of plasma at Mercury. Also the spatial and energy profiles of precipitating magnetospheric ions and electrons onto Mercury's surface, which can strongly affect the regolith in terms of space weathering and particle outflow, will be examined with the PIC and hybrid codes. MESSENGER spacecraft observations are used both to initiate and validate the global kinetic simulations to achieve a deeper understanding of the role kinetic physics play in magnetospheric dynamics.

Theoretical analysis of the transition-state spectrum of the cyclooctatetraene unimolecular reaction: Three degree-of-freedom model calculations

NASA Astrophysics Data System (ADS)

Yoshida, Takahiko; Tokizaki, Chihiro; Takayanagi, Toshiyuki

2015-08-01

A three degree-of-freedom potential energy surface of the cyclooctatetraene (COT) unimolecular reaction that can describe both ring-inversion (D2d ↔ D2d) and double bond-alternation (D4h ↔ D4h) processes was constructed using complete active space self-consistent field calculations. The potential energy surface was used to simulate the experimentally measured transition-state spectrum by calculating the photodetachment spectrum of the COT anion with time-dependent wave packet formalism. The calculated spectrum reproduces the experimental result well. We also analyzed wavefunction properties at spectral peak positions to understand the COT unimolecular reaction dynamics.

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.

Total fluid pressure imbalance in the scrape-off layer of tokamak plasmas

NASA Astrophysics Data System (ADS)

Churchill, R. M.; Canik, J. M.; Chang, C. S.; Hager, R.; Leonard, A. W.; Maingi, R.; Nazikian, R.; Stotler, D. P.

2017-04-01

Simulations using the fully kinetic neoclassical code XGCa (X-point included guiding- center axisymmetric) were undertaken to explore the impact of kinetic effects on scrape-off layer (SOL) physics in DIII-D H-mode plasmas. XGCa is a total-f, gyrokinetic code which self-consistently calculates the axisymmetric electrostatic potential and plasma dynamics, and includes modules for Monte Carlo neutral transport. Previously presented XGCa results showed several noteworthy features, including large variations of ion density and pressure along field lines in the SOL, experimentally relevant levels of SOL parallel ion flow (Mach number  ˜ 0.5), skewed ion distributions near the sheath entrance leading to subsonic flow there, and elevated sheath potentials (Churchill 2016 Nucl. Mater. Energy 1-6). In this paper, we explore in detail the question of pressure balance in the SOL, as it was observed in the simulation that there was a large deviation from a simple total pressure balance (the sum of ion and electron static pressure plus ion inertia). It will be shown that both the contributions from the ion viscosity (driven by ion temperature anisotropy) and neutral source terms can be substantial, and should be retained in the parallel momentum equation in the SOL, but still falls short of accounting for the observed fluid pressure imbalance in the XGCa simulation results.

Matter-neutrino resonance in a multiangle neutrino bulb model

NASA Astrophysics Data System (ADS)

Vlasenko, Alexey; McLaughlin, G. C.

2018-04-01

Simulations of neutrino flavor evolution in compact merger environments have shown that neutrino flavor, and hence nucleosynthesis, can be strongly affected by the presence of matter-neutrino resonances (MNRs), where there is a cancelation between the matter and the neutrino potential. Simulations performed thus far follow flavor evolution along a single neutrino trajectory, but self-consistency requires all trajectories to be treated simultaneously, and it has not been known whether MNR phenomena would still occur in multiangle models. In this paper, we present the first fully multi-angle calculations of MNR. We find that familiar MNR phenomena, where neutrinos transform to a greater extent than anti-neutrinos and a feedback mechanism maintains the cancellation between the matter and neutrino potential, still occurs for a subset of angular bins, although the flavor transformation is not as efficient as in the single-angle case. In addition, we find other types of flavor transformation that are not seen in single-angle simulations. These flavor transformation phenomena appear to be robust and are present for a wide range of model parameters, as long as an MNR is present. Although computational constraints currently limit us to models with spherical symmetry, our results suggest that the presence of an MNR generally leads to large-scale neutrino flavor evolution in multiangle systems.

A multi-species exchange model for fully fluctuating polymer field theory simulations.

PubMed

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

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

Churchill, Randy M.; Canik, John M.; Chang, C. S.

Simulations using the fully kinetic neoclassical code XGCa (X-point included guiding-center axisymmetric) were undertaken to explore the impact of kinetic effects on scrape-off layer (SOL) physics in DIII-D H-mode plasmas. XGCa is a total-f, gyrokinetic code which self-consistently calculates the axisymmetric electrostatic potential and plasma dynamics, and includes modules for Monte Carlo neutral transport. Previously presented XGCa results showed several noteworthy features, including large variations of ion density and pressure along field lines in the SOL, experimentally relevant levels of SOL parallel ion flow (Mach number similar to 0.5), skewed ion distributions near the sheath entrance leading to subsonic flowmore » there, and elevated sheath potentials (Churchill 2016 Nucl. Mater. Energy 1-6). In this paper, we explore in detail the question of pressure balance in the SOL, as it was observed in the simulation that there was a large deviation from a simple total pressure balance (the sum of ion and electron static pressure plus ion inertia). It will be shown that both the contributions from the ion viscosity (driven by ion temperature anisotropy) and neutral source terms can be substantial, and should be retained in the parallel momentum equation in the SOL, but still falls short of accounting for the observed fluid pressure imbalance in the XGCa simulation results.« less

DYNAMICS OF SELF-GRAVITY WAKES IN DENSE PLANETARY RINGS. I. PITCH ANGLE

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

Michikoshi, Shugo; Kokubo, Eiichiro; Fujii, Akihiko

2015-10-20

We investigate the dynamics of self-gravity wakes in dense planetary rings. In particular, we examine how the pitch angles of self-gravity wakes depend on ring parameters using N-body simulations. We calculate the pitch angles using the two-dimensional autocorrelation function of the ring surface density. We obtain the pitch angles for the inner and outer parts of the autocorrelation function separately. We confirm that the pitch angles are 15°–30° for reasonable ring parameters, which are consistent with previous studies. We find that the inner pitch angle increases with the Saturnicentric distance, while it barely depends on the optical depth and themore » restitution coefficient of ring particles. The increase of the inner pitch angle with the Saturnicentric distance is consistent with the observations of the A ring. The outer pitch angle does not have a clear dependence on any ring parameters and is about 10°–15°. This value is consistent with the pitch angle of spiral arms in collisionless systems.« less

Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

NASA Technical Reports Server (NTRS)

Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

2007-01-01

We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

Self-consistent molecular dynamics formulation for electric-field-mediated electrolyte transport through nanochannels

NASA Astrophysics Data System (ADS)

Raghunathan, A. V.; Aluru, N. R.

2007-07-01

A self-consistent molecular dynamics (SCMD) formulation is presented for electric-field-mediated transport of water and ions through a nanochannel connected to reservoirs or baths. The SCMD formulation is compared with a uniform field MD approach, where the applied electric field is assumed to be uniform, for 2nm and 3.5nm wide nanochannels immersed in a 0.5M KCl solution. Reservoir ionic concentrations are maintained using the dual-control-volume grand canonical molecular dynamics technique. Simulation results with varying channel height indicate that the SCMD approach calculates the electrostatic potential in the simulation domain more accurately compared to the uniform field approach, with the deviation in results increasing with the channel height. The translocation times and ionic fluxes predicted by uniform field MD can be substantially different from those predicted by the SCMD approach. Our results also indicate that during a 2ns simulation time K+ ions can permeate through a 1nm channel when the applied electric field is computed self-consistently, while the permeation is not observed when the electric field is assumed to be uniform.

Modeling of RF/MHD coupling using NIMROD and GENRAY

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Schnack, D. D.; Sovinec, C. R.; Hegna, C. C.; Callen, J. D.; Ebrahimi, F.; Kruger, S. E.; Carlsson, J.; Held, E. D.; Ji, J.-Y.; Harvey, R. W.; Smirnov, A. P.

2008-11-01

We summarize ongoing theoretical/numerical work relevant to the development of a self--consistent framework for the inclusion of RF effects in fluid simulations, specifically considering the stabilization of resistive tearing modes in tokamak (DIII--D--like) geometry by electron cyclotron current drive. Previous investigations [T. G. Jenkins et al., Bull. APS 52, 131 (2007)] have demonstrated that relatively simple (though non--self--consistent) models for the RF--induced currents can be incorporated into the fluid equations, and that these currents can markedly reduce the width of the nonlinearly saturated magnetic islands generated by tearing modes. We report our progress toward the self--consistent modeling of these RF--induced currents. The initial interfacing of the NIMROD* code with the GENRAY/CQL3D** codes (which calculate RF propagation and energy/momentum deposition) is explained, equilibration of RF--induced currents over the plasma flux surfaces is investigated, and initial studies exploring the efficient reduction of saturated island widths through time modulation of the ECCD are presented. Conducted as part of the SWIM*** project; funded by U. S. DoE. *www.nimrodteam.org **www.compxco.com ***www.cswim.org

Modeling of RF/MHD coupling using NIMROD, GENRAY, and the Integrated Plasma Simulator

NASA Astrophysics Data System (ADS)

Jenkins, Thomas; Schnack, D. D.; Sovinec, C. R.; Hegna, C. C.; Callen, J. D.; Ebrahimi, F.; Kruger, S. E.; Carlsson, J.; Held, E. D.; Ji, J.-Y.; Harvey, R. W.; Smirnov, A. P.

2009-05-01

We summarize ongoing theoretical/numerical work relevant to the development of a self--consistent framework for the inclusion of RF effects in fluid simulations; specifically considering resistive tearing mode stabilization in tokamak (DIII--D--like) geometry via ECCD. Relatively simple (though non--self--consistent) models for the RF--induced currents are incorporated into the fluid equations, markedly reducing the width of the nonlinearly saturated magnetic islands generated by tearing modes. We report our progress toward the self--consistent modeling of these RF--induced currents. The initial interfacing of the NIMROD* code with the GENRAY/CQL3D** codes (calculating RF propagation and energy/momentum deposition) via the Integrated Plasma Simulator (IPS) framework*** is explained, equilibration of RF--induced currents over the plasma flux surfaces is investigated, and studies exploring the efficient reduction of saturated island widths through time modulation and spatial localization of the ECCD are presented. *[Sovinec et al., JCP 195, 355 (2004)] **[www.compxco.com] ***[This research and the IPS development are both part of the SWIM project. Funded by U.S. DoE.

Tile-based self-assembly of a triple-helical polysaccharide into cell wall-like mesoporous nanocapsules.

PubMed

Wu, Chaoxi; Wang, Xiaoying; Wang, Jianjing; Zhang, Zhen; Wang, Zhiping; Wang, Yifei; Tang, Shunqing

2017-07-20

Tile-based self-assembly is a robust system in the construction of three-dimensional DNA nanostructures but it has been rarely applied to other helical biopolymers. β-Glucan is an immunoactive natural polymer which exists in a triple helical conformation. Herein, we report that β-glucan, after modification using two types of short chain acyl groups, can self-assemble into tiles with inactivated sticky ends at the interface of two solvents. These tiles consist of a single layer of helices laterally aligned, and the sticky ends can be activated when a few acyl groups at the ends are removed; these tiles can further pack into mesoporous nanocapsules, in a similar process as the sticky DNA tiles pack into complex polyhedral nano-objects. These nanocapsules were found to have targeted effects to antigen presenting cells in a RAW264.7 cell model. Our study suggests that tile-based self-assembly can be a general strategy for helical biopolymers, and on fully exploiting this strategy, various new functional nanostructures will become accessible in the future.

Audiometric and subjective assessment of hearing handicap.

PubMed

Matthews, L J; Lee, F S; Mills, J H; Schum, D J

1990-11-01

This study compares self-perceived assessment of hearing handicap with audiometrically derived measures of hearing handicap in a sample of elderly persons. Subjects were evaluated by traditional audiometric tests, the Speech Perception in Noise test, and the Hearing Handicap Inventory for the Elderly, a self-assessment questionnaire. Hearing handicap was also calculated by the audiometrically derived American Academy of Otolaryngology (1979) method. Our results are consistent with other studies that indicate a low correspondence between audiometric measures of hearing handicap and self-assessment of hearing handicap. Furthermore, if the Hearing Handicap Inventory for the Elderly is considered the true measure of hearing handicap, our data indicate that the American Academy of Otolaryngology method tends to overestimate handicap among persons with no self-perceived hearing handicap and underestimates handicap among persons with significant self-perceived hearing handicap.

Self-trapping of holes in p-type oxides: Theory for small polarons in MnO

NASA Astrophysics Data System (ADS)

Peng, Haowei; Lany, Stephan

2012-02-01

Employing the p-d repulsion to increase the valence band dispersion and the energy of the VBM is an important design principle for p-type oxides, as manifested in prototypical p-type oxides like Cu2O or CuAlO2 which show a strong Cu-d/O-p interaction. An alternative opportunity to realize this design principle occurs for Mn(+II) compounds, where the p-d orbital interaction occurs dominantly in the fully occupied d^5 majority spin direction of Mn. However, the ability of Mn to change the oxidation state from +II to +III can lead to a small polaron mechanism for hole transport which hinders p-type conductivity. This work addresses the trends of hole self-trapping for MnO between octahedral (rock-salt structure) and tetrahedral coordination (zinc-blende structure). We employ an on-site hole-state potential so to satisfy the generalized Koopmans condition. This approach avoids the well-known difficulty of density-functional calculations to describe correctly the localization of polaronic states, and allows to quantitatively predict the self-trapping energies. We find that the tetrahedrally coordinated Mn is less susceptible to hole self-trapping than the octahedrally coordinated Mn.

Toroidal Ampere-Faraday Equations Solved Consistently with the CQL3D Fokker-Planck Time-Evolution

NASA Astrophysics Data System (ADS)

Harvey, R. W.; Petrov, Yu. V.

2013-10-01

A self-consistent, time-dependent toroidal electric field calculation is a key feature of a complete 3D Fokker-Planck kinetic distribution radial transport code for f(v,theta,rho,t). In the present CQL3D finite-difference model, the electric field E(rho,t) is either prescribed, or iteratively adjusted to obtain prescribed toroidal or parallel currents. We discuss first results of an implementation of the Ampere-Faraday equation for the self-consistent toroidal electric field, as applied to the runaway electron production in tokamaks due to rapid reduction of the plasma temperature as occurs in a plasma disruption. Our previous results assuming a constant current density (Lenz' Law) model showed that prompt ``hot-tail runaways'' dominated ``knock-on'' and Dreicer ``drizzle'' runaways; we will examine modifications due to the more complete Ampere-Faraday solution. Work supported by US DOE under DE-FG02-ER54744.

Saturation of the lower-hybrid-drift instability by mode coupling

NASA Technical Reports Server (NTRS)

Drake, J. F.; Guzdar, P. N.; Huba, J. D.

1983-01-01

A nonlinear mode-coupling theory of the lower-hybrid-drift instability is presented. It is found that the instability saturates by transferring energy from the growing, long wavelength modes to the damped, short wavelength modes. The saturation energy, mean square of the potential fluctuations, and diffusion coefficient are calculated self-consistently.

Experimental and modeling uncertainties in the validation of lower hybrid current drive

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

Poli, F. M.; Bonoli, P. T.; Chilenski, M.

Our work discusses sources of uncertainty in the validation of lower hybrid wave current drive simulations against experiments, by evolving self-consistently the magnetic equilibrium and the heating and current drive profiles, calculated with a combined toroidal ray tracing code and 3D Fokker–Planck solver. The simulations indicate a complex interplay of elements, where uncertainties in the input plasma parameters, in the models and in the transport solver combine and compensate each other, at times. It is concluded that ray-tracing calculations should include a realistic representation of the density and temperature in the region between the confined plasma and the wall, whichmore » is especially important in regimes where the LH waves are weakly damped and undergo multiple reflections from the plasma boundary. Uncertainties introduced in the processing of diagnostic data as well as uncertainties introduced by model approximations are assessed. We show that, by comparing the evolution of the plasma parameters in self-consistent simulations with available data, inconsistencies can be identified and limitations in the models or in the experimental data assessed.« less

0{nu}{beta}{beta}-decay nuclear matrix elements with self-consistent short-range correlations

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

Simkovic, Fedor; Bogoliubov Laboratory of Theoretical Physics, JINR, RU-141 980 Dubna, Moscow region; Department of Nuclear Physics, Comenius University, Mlynska dolina F1, SK-842 15 Bratislava

A self-consistent calculation of nuclear matrix elements of the neutrinoless double-beta decays (0{nu}{beta}{beta}) of {sup 76}Ge, {sup 82}Se, {sup 96}Zr, {sup 100}Mo, {sup 116}Cd, {sup 128}Te, {sup 130}Te, and {sup 136}Xe is presented in the framework of the renormalized quasiparticle random phase approximation (RQRPA) and the standard QRPA. The pairing and residual interactions as well as the two-nucleon short-range correlations are for the first time derived from the same modern realistic nucleon-nucleon potentials, namely, from the charge-dependent Bonn potential (CD-Bonn) and the Argonne V18 potential. In a comparison with the traditional approach of using the Miller-Spencer Jastrow correlations, matrix elementsmore » for the 0{nu}{beta}{beta} decay are obtained that are larger in magnitude. We analyze the differences among various two-nucleon correlations including those of the unitary correlation operator method (UCOM) and quantify the uncertainties in the calculated 0{nu}{beta}{beta}-decay matrix elements.« less

Charging in the ac Conductance of a Double Barrier Resonant Tunneling Structure

NASA Technical Reports Server (NTRS)

Anantram, M. P.; Saini, Subhash (Technical Monitor)

1998-01-01

There have been many studies of the linear response ac conductance of a double barrier resonant tunneling structure (DBRTS), both at zero and finite dc biases. While these studies are important, they fail to self consistently include the effect of the time dependent charge density in the well. In this paper, we calculate the ac conductance at both zero and finite do biases by including the effect of the time dependent charge density in the well in a self consistent manner. The charge density in the well contributes to both the flow of displacement currents in the contacts and the time dependent potential in the well. We find that including these effects can make a significant difference to the ac conductance and the total ac current is not equal to the simple average of the non-selfconsistently calculated conduction currents in the two contacts. This is illustrated by comparing the results obtained with and without the effect of the time dependent charge density included correctly. Some possible experimental scenarios to observe these effects are suggested.

Self-consistent calculation of the nuclear composition in hot and dense stellar matter

NASA Astrophysics Data System (ADS)

Furusawa, Shun; Mishustin, Igor

2017-03-01

We investigate the mass fractions and in-medium properties of heavy nuclei in stellar matter at characteristic densities and temperatures for supernova (SN) explosions. The individual nuclei are described within the compressible liquid-drop model taking into account modifications of bulk, surface, and Coulomb energies. The equilibrium properties of nuclei and the full ensemble of heavy nuclei are calculated self-consistently. It is found that heavy nuclei in the ensemble are either compressed or decompressed depending on the isospin asymmetry of the system. The compression or decompression has a little influence on the binding energies, total mass fractions, and average mass numbers of heavy nuclei, although the equilibrium densities of individual nuclei themselves are changed appreciably above one-hundredth of normal nuclear density. We find that nuclear structure in the single-nucleus approximation deviates from the actual one obtained in the multinucleus description, since the density of free nucleons is different between these two descriptions. This study indicates that a multinucleus description is required to realistically account for in-medium effects on the nuclear structure in supernova matter.

The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit

NASA Astrophysics Data System (ADS)

Petersson, George A.; Malick, David K.; Frisch, Michael J.; Braunstein, Matthew

2006-07-01

Examination of the convergence of full valence complete active space self-consistent-field configuration interaction including all single and double excitation (CASSCF-CISD) energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of n-tuple-ζ augmented polarized (nZaP) basis sets (n =2, 3, 4, 5, and 6) are used to establish the complete basis set limits. Full configuration-interaction (CI) and core electron contributions must be included for very accurate potential energy surfaces. However, a simple extrapolation scheme that has no adjustable parameters and requires nothing more demanding than CAS(10e -,8orb)-CISD/3ZaP calculations gives the Re, ωe, ωeXe, Te, and De for these eight states with rms errors of 0.0006Å, 4.43cm-1, 0.35cm-1, 0.063eV, and 0.018eV, respectively.

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding.

PubMed

Scemama, Anthony; Renon, Nicolas; Rapacioli, Mathias

2014-06-10

We present an algorithm and its parallel implementation for solving a self-consistent problem as encountered in Hartree-Fock or density functional theory. The algorithm takes advantage of the sparsity of matrices through the use of local molecular orbitals. The implementation allows one to exploit efficiently modern symmetric multiprocessing (SMP) computer architectures. As a first application, the algorithm is used within the density-functional-based tight binding method, for which most of the computational time is spent in the linear algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that with this algorithm (i) single point calculations on very large systems (millions of atoms) can be performed on large SMP machines, (ii) calculations involving intermediate size systems (1000-100 000 atoms) are also strongly accelerated and can run efficiently on standard servers, and (iii) the error on the total energy due to the use of a cutoff in the molecular orbital coefficients can be controlled such that it remains smaller than the SCF convergence criterion.

Experimental and modeling uncertainties in the validation of lower hybrid current drive

DOE PAGES

Poli, F. M.; Bonoli, P. T.; Chilenski, M.; ...

2016-07-28

Our work discusses sources of uncertainty in the validation of lower hybrid wave current drive simulations against experiments, by evolving self-consistently the magnetic equilibrium and the heating and current drive profiles, calculated with a combined toroidal ray tracing code and 3D Fokker–Planck solver. The simulations indicate a complex interplay of elements, where uncertainties in the input plasma parameters, in the models and in the transport solver combine and compensate each other, at times. It is concluded that ray-tracing calculations should include a realistic representation of the density and temperature in the region between the confined plasma and the wall, whichmore » is especially important in regimes where the LH waves are weakly damped and undergo multiple reflections from the plasma boundary. Uncertainties introduced in the processing of diagnostic data as well as uncertainties introduced by model approximations are assessed. We show that, by comparing the evolution of the plasma parameters in self-consistent simulations with available data, inconsistencies can be identified and limitations in the models or in the experimental data assessed.« less

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

Harris, J. Austin; Hix, W. Raphael; Chertkow, Merek A.

In this paper, we investigate core-collapse supernova (CCSN) nucleosynthesis with self-consistent, axisymmetric (2D) simulations performed using the neutrino hydrodynamics code Chimera. Computational costs have traditionally constrained the evolution of the nuclear composition within multidimensional CCSN models to, at best, a 14-species α-network capable of tracking onlymore » $$(\\alpha ,\\gamma )$$ reactions from 4He to 60Zn. Such a simplified network limits the ability to accurately evolve detailed composition and neutronization or calculate the nuclear energy generation rate. Lagrangian tracer particles are commonly used to extend the nuclear network evolution by incorporating more realistic networks into post-processing nucleosynthesis calculations. However, limitations such as poor spatial resolution of the tracer particles; inconsistent thermodynamic evolution, including misestimation of expansion timescales; and uncertain determination of the multidimensional mass cut at the end of the simulation impose uncertainties inherent to this approach. Finally, we present a detailed analysis of the impact of such uncertainties for four self-consistent axisymmetric CCSN models initiated from solar-metallicity, nonrotating progenitors of 12, 15, 20, and 25 $${M}_{\\odot }$$ and evolved with the smaller α-network to more than 1 s after the launch of an explosion.« less

Galactic propagation models consistent with the cosmic ray lifetime derived from Be-10 measurements

NASA Technical Reports Server (NTRS)

Guzik, T. G.; Wefel, J. P.; Garcia-Munoz, M.; Simpson, J. A.

1985-01-01

Using a propagation calculation with energy dependent parameters, including the depletion of short pathlengths, and incorporating experimental nuclear excitation functions, the variation of the Be-10/Be9 ratio with the matter densities in two nested confinement regions is investigated. It is shown that there is no unique correspondence between a Be-10/Be9 measurement at low energy and the density of matter in the galaxy. Be-10/Be9 measurements at both low and high energy are needed to fully specify the matter densities.

Plastometry for the Self-Compacting Concrete Mixes

NASA Astrophysics Data System (ADS)

Lapsa, V. Ā.; Krasnikovs, A.; Lusis, V.; Lukasenoks, A.

2015-11-01

Operative determination of consistence of self-compacting concrete mixes at plant or in construction conditions is an important problem in building practice. The Abram's cone, the Vebe's device, the U-box siphon, L-box or funnel tests are used in solving this problem. However, these field methods are targeted at determination of some indirect parameters of such very complicated paste-like material like concrete mix. They are not physical characteristics suitable for the rheological calculations of the coherence between the stress and strains, flow characteristics and the reaction of the concrete mix in different technological processes. A conical plastometer having higher precision and less sensitive to the inaccuracy of the tests in construction condition has been elaborated at the Concrete Mechanics Laboratory of RTU. In addition, a new method was elaborated for the calculation of plasticity limit τ0 taking into account the buoyancy force of the liquid or non-liquid concrete mix. In the present investigation rheological test of the concrete mix by use the plastometer and the method mentioned earlier was conducted for different self-compacting and not self-compacting concrete mixes.

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

PubMed

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

Pronounced Environmental Effects on Injection Currents in EGaIn Tunneling Junctions Comprising Self-Assembled Monolayers.

PubMed

Carlotti, Marco; Degen, Maarten; Zhang, Yanxi; Chiechi, Ryan C

2016-09-15

Large-area tunneling junctions using eutectic Ga-In (EGaIn) as a top contact have proven to be a robust, reproducible, and technologically relevant platform for molecular electronics. Thus far, the majority of studies have focused on saturated molecules with backbones consisting mainly of alkanes in which the frontier orbitals are either highly localized or energetically inaccessible. We show that self-assembled monolayers of wire-like oligophenyleneethynylenes (OPEs), which are fully conjugated, only exhibit length-dependent tunneling behavior in a low-O 2 environment. We attribute this unexpected behavior to the sensitivity of injection current on environment. We conclude that, contrary to previous reports, the self-limiting layer of Ga 2 O 3 strongly influences transport properties and that the effect is related to the wetting behavior of the electrode. This result sheds light on the nature of the electrode-molecule interface and suggests that adhesive forces play a significant role in tunneling charge-transport in large-area molecular junctions.

Self-sustaining turbulence in a restricted nonlinear model of plane Couette flow

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

Thomas, Vaughan L.; Gayme, Dennice F.; Lieu, Binh K.

2014-10-15

This paper demonstrates the maintenance of self-sustaining turbulence in a restricted nonlinear (RNL) model of plane Couette flow. The RNL system is derived directly from the Navier-Stokes equations and permits higher resolution studies of the dynamical system associated with the stochastic structural stability theory (S3T) model, which is a second order approximation of the statistical state dynamics of the flow. The RNL model shares the dynamical restrictions of the S3T model but can be easily implemented by reducing a DNS code so that it retains only the RNL dynamics. Comparisons of turbulence arising from DNS and RNL simulations demonstrate thatmore » the RNL system supports self-sustaining turbulence with a mean flow as well as structural and dynamical features that are consistent with DNS. These results demonstrate that the simplified RNL system captures fundamental aspects of fully developed turbulence in wall-bounded shear flows and motivate use of the RNL/S3T framework for further study of wall-turbulence.« less

Pronounced Environmental Effects on Injection Currents in EGaIn Tunneling Junctions Comprising Self-Assembled Monolayers

PubMed Central

2016-01-01

Large-area tunneling junctions using eutectic Ga–In (EGaIn) as a top contact have proven to be a robust, reproducible, and technologically relevant platform for molecular electronics. Thus far, the majority of studies have focused on saturated molecules with backbones consisting mainly of alkanes in which the frontier orbitals are either highly localized or energetically inaccessible. We show that self-assembled monolayers of wire-like oligophenyleneethynylenes (OPEs), which are fully conjugated, only exhibit length-dependent tunneling behavior in a low-O2 environment. We attribute this unexpected behavior to the sensitivity of injection current on environment. We conclude that, contrary to previous reports, the self-limiting layer of Ga2O3 strongly influences transport properties and that the effect is related to the wetting behavior of the electrode. This result sheds light on the nature of the electrode–molecule interface and suggests that adhesive forces play a significant role in tunneling charge-transport in large-area molecular junctions. PMID:27738488

Conservative corrections to the innermost stable circular orbit (ISCO) of a Kerr black hole: A new gauge-invariant post-Newtonian ISCO condition, and the ISCO shift due to test-particle spin and the gravitational self-force

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

Favata, Marc

2011-01-15

The innermost stable circular orbit (ISCO) delimits the transition from circular orbits to those that plunge into a black hole. In the test-mass limit, well-defined ISCO conditions exist for the Kerr and Schwarzschild spacetimes. In the finite-mass case, there are a large variety of ways to define an ISCO in a post-Newtonian (PN) context. Here I generalize the gauge-invariant ISCO condition of Blanchet and Iyer [Classical Quantum Gravity 20, 755 (2003)] to the case of spinning (nonprecessing) binaries. The Blanchet-Iyer ISCO condition has two desirable and unexpected properties: (1) it exactly reproduces the Schwarzschild ISCO in the test-mass limit, andmore » (2) it accurately approximates the recently calculated shift in the Schwarzschild ISCO frequency due to the conservative-piece of the gravitational self-force [L. Barack and N. Sago, Phys. Rev. Lett. 102, 191101 (2009)]. The generalization of this ISCO condition to spinning binaries has the property that it also exactly reproduces the Kerr ISCO in the test-mass limit (up to the order at which PN spin corrections are currently known). The shift in the ISCO due to the spin of the test-particle is also calculated. Remarkably, the gauge-invariant PN ISCO condition exactly reproduces the ISCO shift predicted by the Papapetrou equations for a fully relativistic spinning particle. It is surprising that an analysis of the stability of the standard PN equations of motion is able (without any form of 'resummation') to accurately describe strong-field effects of the Kerr spacetime. The ISCO frequency shift due to the conservative self-force in Kerr is also calculated from this new ISCO condition, as well as from the effective-one-body Hamiltonian of Barausse and Buonanno [Phys. Rev. D 81, 084024 (2010)]. These results serve as a useful point of comparison for future gravitational self-force calculations in the Kerr spacetime.« less

Self-organization approach for THz polaritonic metamaterials

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

Reyes-Coronado, A.; Acosta, M.F.; Merino, R.I.

In this paper we discuss the fabrication and the electromagnetic (EM) characterization of anisotropic eutectic metamaterials, consisting of cylindrical polaritonic LiF rods embedded in either KCl or NaCl polaritonic host. The fabrication was performed using the eutectics directional solidification self-organization approach. For the EM characterization the specular reflectance at far infrared, between 3 THz and 11 THz, was measured and also calculated by numerically solving Maxwell equations, obtaining good agreement between experimental and calculated spectra. Applying an effective medium approach to describe the response of our samples, we predicted a range of frequencies in which most of our systems behavemore » as homogeneous anisotropic media with a hyperbolic dispersion relation, opening thus possibilities for using them in negative refractive index and imaging applications at THz range.« less

Flux-tube divergence, coronal heating, and the solar wind

NASA Technical Reports Server (NTRS)

Wang, Y.-M.

1993-01-01

Using model calculations based on a self-consistent treatment of the coronal energy balance, we show how the magnetic flux-tube divergence rate controls the coronal temperature and the properties of the solar wind. For a fixed input of mechanical and Alfven-wave energy at the coronal base, we find that as the divergence rate increases, the maximum coronal temperature decreases but the mass flux leaving the sun gradually increases. As a result, the asymptotic wind speed decreases with increasing expansion factor near the sun, in agreement with empirical studies. As noted earlier by Withbroe, the calculated mass flux at the sun is remarkably insensitive to parameter variations; when combined with magnetohydrodynamic considerations, this self-regulatory property of the model explains the observed constancy of the mass flux at earth.

The method of projected characteristics for the evolution of magnetic arches

NASA Technical Reports Server (NTRS)

Nakagawa, Y.; Hu, Y. Q.; Wu, S. T.

1987-01-01

A numerical method of solving fully nonlinear MHD equation is described. In particular, the formulation based on the newly developed method of projected characteristics (Nakagawa, 1981) suitable to study the evolution of magnetic arches due to motions of their foot-points is presented. The final formulation is given in the form of difference equations; therefore, the analysis of numerical stability is also presented. Further, the most important derivation of physically self-consistent, time-dependent boundary conditions (i.e. the evolving boundary equations) is given in detail, and some results obtained with such boundary equations are reported.

Multiple Chirality in Nuclear Rotation: A Microscopic View

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

Zhao, P. W.

Covariant density functional theory and three-dimensional tilted axis cranking are used to investigate multiple chirality in nuclear rotation for the first time in a fully self-consistent and microscopic way. Two distinct sets of chiral solutions with negative and positive parities, respectively, are found in the nucleus 106Rh. The negative-parity solutions reproduce well the corresponding experimental spectrum as well as the B(M1)/B(E2) ratios of the transition strengths. Finally, this indicates that a predicted positive-parity chiral band should also exist. Therefore, it provides a further strong hint that multiple chirality is realized in nuclei.

Multiple Chirality in Nuclear Rotation: A Microscopic View

DOE PAGES

Zhao, P. W.

2017-10-10

Covariant density functional theory and three-dimensional tilted axis cranking are used to investigate multiple chirality in nuclear rotation for the first time in a fully self-consistent and microscopic way. Two distinct sets of chiral solutions with negative and positive parities, respectively, are found in the nucleus 106Rh. The negative-parity solutions reproduce well the corresponding experimental spectrum as well as the B(M1)/B(E2) ratios of the transition strengths. Finally, this indicates that a predicted positive-parity chiral band should also exist. Therefore, it provides a further strong hint that multiple chirality is realized in nuclei.

Theory of many-body radiative heat transfer without the constraint of reciprocity

NASA Astrophysics Data System (ADS)

Zhu, Linxiao; Guo, Yu; Fan, Shanhui

2018-03-01

Using a self-consistent scattered field approach based on fluctuational electrodynamics, we develop compact formulas for radiative heat transfer in many-body systems without the constraint of reciprocity. The formulas allow for efficient numerical calculation for a system consisting of a large number of bodies, and are in principle exact. As a demonstration, for a nonreciprocal many-body system, we investigate persistent heat current at thermal equilibrium and directional heat transfer when the system is away from thermal equilibrium.

Electronic structure and magneto-optical effects in CeSb

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

Liechtenstein, A.I.; Antropov, V.P.; Harmon, B.N.

1994-04-15

The electronic structure and magneto-optical spectra of CeSb have been calculated using the self-consistent local-density approximation with explicit on-site Coulomb parameters for the correlated [ital f] state of cerium. The essential electronic structure of cerium antimonide consists of one occupied [ital f] band, predominantly with orbital [ital m]=[minus]3 character and spin [sigma]=1 located 2 eV below the Fermi level and interacting with broad Sb [ital p] bands crossing [ital E][sub [ital F

'Just because a doctor says something, doesn't mean that [it] will happen': self-perception as having a Fertility Problem among Infertility Patients.

PubMed

Leyser-Whalen, Ophra; Greil, Arthur L; McQuillan, Julia; Johnson, Katherine M; Shrefffler, Karina M

2018-03-01

Only some individuals who have the medically defined condition 'infertility' adopt a self-definition as having a fertility problem, which has implications for social and behavioural responses, yet there is no clear consensus on why some people and not others adopt a medical label. We use interview data from 28 women and men who sought medical infertility treatment to understand variations in self-identification. Results highlight the importance of identity disruption for understanding the dialectical relationship between medical contact and self-identification, as well as how diagnosis acts both as a category and a process. Simultaneously integrating new medical knowledge from testing and treatment with previous fertility self-perceptions created difficulty for settling on an infertility self-perception. Four response categories emerged for adopting a self-perception of having a fertility problem: (i) the non-adopters - never adopting the self-perception pre- or post-medical contact; (ii) uncertain - not being fully committed to the self-perception pre- or post-medical contact; (iii) assuming the label - not having prior fertility concerns but adopting the self-perception post-medical contact; and (iv) solidifying a tentative identity - not being fully committed to a self-perception pre-medical contact, but fully committed post-medical contact. (A virtual abstract of this paper can be viewed at: https://www.youtube.com/channel/UC_979cmCmR9rLrKuD7z0ycA). © 2017 Foundation for the Sociology of Health & Illness.

Online Teacher Work to Support Self-Regulation of Learning in Students with Disabilities at a Fully Online State Virtual School

ERIC Educational Resources Information Center

Rice, Mary F.; Carter, Richard Allen, Jr.

2016-01-01

Students with disabilities represent a growing number of learners receiving education in K-12 fully online learning programs. They are, unfortunately, also a large segment of the online learning population who are not experiencing success in these environments. In response, scholars have recommended increasing instruction in self-regulation skills…

Methodological study of computational approaches to address the problem of strong correlations

NASA Astrophysics Data System (ADS)

Lee, Juho

The main focus of this thesis is the detailed investigation of computational methods to tackle strongly correlated materials in which a rich variety of exotic phenomena are found. A many-body problem with sizable electronic correlations can no longer be explained by independent-particle approximations such as density functional theory (DFT) or tight-binding approaches. The influence of an electron to the others is too strong for each electron to be treated as an independent quasiparticle and consequently those standard band-structure methods fail even at a qualitative level. One of the most powerful approaches for strong correlations is the dynamical mean-field theory (DMFT), which has enlightened the understanding of the Mott transition based on the Hubbard model. For realistic applications, the dynamical mean-field theory is combined with various independent-particles approaches. The most widely used one is the DMFT combined with the DFT in the local density approximation (LDA), so-called LDA+DMFT. In this approach, the electrons in the weakly correlated orbitals are calculated by LDA while others in the strongly correlated orbitals are treated by DMFT. Recently, the method combining DMFT with Hedin's GW approximation was also developed, in which the momentum-dependent self-energy is also added. In this thesis, we discuss the application of those methodologies based on DMFT. First, we apply the dynamical mean-field theory to solve the 3-dimensional Hubbard model in Chap. 3. In this application, we model the interface between the thermodynamically coexisting metal and Mott insulator. We show how to model the required slab geometry and extract the electronic spectra. We construct an effective Landau free energy and compute the variation of its parameters across the phase diagram. Finally, using a linear mixture of the density and double-occupancy, we identify a natural Ising order parameter which unifies the treatment of the bandwidth and filling controlled Mott transitions. Secondly, we study the double-counting problem, a subtle issue that arises in LDA+DMFT. We propose a highly precise double-counting functional, in which the intersection of LDA and DMFT is calculated exactly, and implement a parameter-free version of the LDA+DMFT that is tested on one of the simplest strongly correlated systems, the H2 molecule. We show that the exact double-counting treatment along with a good DMFT projector leads to very accurate and total energy and excitation spectrum of H2 molecule. Finally, we implement various versions of GW+DMFT, in its fully self-consistent way, one shot GW approximation, and quasiparticle self-consistent scheme, and studied how well these combined methods perform on H2 molecule as compared to more established methods such as LDA+DMFT. We found that most flavors of GW+DMFT break down in strongly correlated regime due to causality violation. Among GW+DMFT methods, only the self-consistent quasiparticle GW+DMFT with static double-counting, and a new method with causal double-counting, correctly recover the atomic limit at large H-atom separation. While some flavors of GW+DMFT improve the single-electron spectra of LDA+DMFT, the total energy is best predicted by LDA+DMFT, for which the exact double-counting is known, and is static.

Fully covered stents versus partially covered stents for palliative treatment of esophageal cancer: Is there a difference?

PubMed

Alonso Lárraga, J O; Flores Carmona, D Y; Hernández Guerrero, A; Ramírez Solís, M E; de la Mora Levy, J G; Sánchez Del Monte, J C

2018-02-26

Malignant dysphagia is difficulty swallowing resulting from esophageal obstruction due to cancer. The goal of palliative treatment is to reduce the dysphagia and improve oral dietary intake. Self-expandable metallic stents are the current treatment of choice, given that they enable the immediate restoration of oral intake. The aim of the present study was to describe the results of using totally covered and partially covered esophageal stents for palliating esophageal cancer. A retrospective study was conducted on patients with inoperable esophageal cancer treated with self-expandable metallic stents. The 2 groups formed were: group A, which consisted of patients with a fully covered self-expandable stent (SX-ELLA ® ), and group B, which was made up of patients with a partially covered self-expandable stent (Ultraflex ® ). Of the 69-patient total, 50 were included in the study. Group A had 19 men and 2 women and their mean age was 63.6 years (range 41-84). Technical success was achieved in 100% (n=21) of the cases and clinical success in 90.4% (n=19). Group B had 24 men and 5 women and their mean age was 67.5 years (range 43-92). Technical success was achieved in 100% (n=29) of the cases and clinical success in 89.6% (n=26). Complications were similar in both groups (33.3 vs. 51.7%). There was no difference between the 2 types of stent for the palliative treatment of esophageal cancer with respect to technical success, clinical success, or complications. Copyright © 2018 Asociación Mexicana de Gastroenterología. Publicado por Masson Doyma México S.A. All rights reserved.

From Excessive Journal Self-Cites to Citation Stacking: Analysis of Journal Self-Citation Kinetics in Search for Journals, Which Boost Their Scientometric Indicators.

PubMed

Heneberg, Petr

2016-01-01

Bibliometric indicators increasingly affect careers, funding, and reputation of individuals, their institutions and journals themselves. In contrast to author self-citations, little is known about kinetics of journal self-citations. Here we hypothesized that they may show a generalizable pattern within particular research fields or across multiple fields. We thus analyzed self-cites to 60 journals from three research fields (multidisciplinary sciences, parasitology, and information science). We also hypothesized that the kinetics of journal self-citations and citations received from other journals of the same publisher may differ from foreign citations. We analyzed the journals published the American Association for the Advancement of Science, Nature Publishing Group, and Editura Academiei Române. We found that although the kinetics of journal self-cites is generally faster compared to foreign cites, it shows some field-specific characteristics. Particularly in information science journals, the initial increase in a share of journal self-citations during post-publication year 0 was completely absent. Self-promoting journal self-citations of top-tier journals have rather indirect but negligible direct effects on bibliometric indicators, affecting just the immediacy index and marginally increasing the impact factor itself as long as the affected journals are well established in their fields. In contrast, other forms of journal self-citations and citation stacking may severely affect the impact factor, or other citation-based indices. We identified here a network consisting of three Romanian physics journals Proceedings of the Romanian Academy, Series A, Romanian Journal of Physics, and Romanian Reports in Physics, which displayed low to moderate ratio of journal self-citations, but which multiplied recently their impact factors, and were mutually responsible for 55.9%, 64.7% and 63.3% of citations within the impact factor calculation window to the three journals, respectively. They did not receive nearly any network self-cites prior impact factor calculation window, and their network self-cites decreased sharply after the impact factor calculation window. Journal self-citations and citation stacking requires increased attention and elimination from citation indices.

From Excessive Journal Self-Cites to Citation Stacking: Analysis of Journal Self-Citation Kinetics in Search for Journals, Which Boost Their Scientometric Indicators

PubMed Central

2016-01-01

Bibliometric indicators increasingly affect careers, funding, and reputation of individuals, their institutions and journals themselves. In contrast to author self-citations, little is known about kinetics of journal self-citations. Here we hypothesized that they may show a generalizable pattern within particular research fields or across multiple fields. We thus analyzed self-cites to 60 journals from three research fields (multidisciplinary sciences, parasitology, and information science). We also hypothesized that the kinetics of journal self-citations and citations received from other journals of the same publisher may differ from foreign citations. We analyzed the journals published the American Association for the Advancement of Science, Nature Publishing Group, and Editura Academiei Române. We found that although the kinetics of journal self-cites is generally faster compared to foreign cites, it shows some field-specific characteristics. Particularly in information science journals, the initial increase in a share of journal self-citations during post-publication year 0 was completely absent. Self-promoting journal self-citations of top-tier journals have rather indirect but negligible direct effects on bibliometric indicators, affecting just the immediacy index and marginally increasing the impact factor itself as long as the affected journals are well established in their fields. In contrast, other forms of journal self-citations and citation stacking may severely affect the impact factor, or other citation-based indices. We identified here a network consisting of three Romanian physics journals Proceedings of the Romanian Academy, Series A, Romanian Journal of Physics, and Romanian Reports in Physics, which displayed low to moderate ratio of journal self-citations, but which multiplied recently their impact factors, and were mutually responsible for 55.9%, 64.7% and 63.3% of citations within the impact factor calculation window to the three journals, respectively. They did not receive nearly any network self-cites prior impact factor calculation window, and their network self-cites decreased sharply after the impact factor calculation window. Journal self-citations and citation stacking requires increased attention and elimination from citation indices. PMID:27088862

Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors

NASA Astrophysics Data System (ADS)

Ahmad, Zeeshan; Viswanathan, Venkatasubramanian

2016-08-01

Computationally-guided material discovery is being increasingly employed using a descriptor-based screening through the calculation of a few properties of interest. A precise understanding of the uncertainty associated with first-principles density functional theory calculated property values is important for the success of descriptor-based screening. The Bayesian error estimation approach has been built in to several recently developed exchange-correlation functionals, which allows an estimate of the uncertainty associated with properties related to the ground state energy, for example, adsorption energies. Here, we propose a robust and computationally efficient method for quantifying uncertainty in mechanical properties, which depend on the derivatives of the energy. The procedure involves calculating energies around the equilibrium cell volume with different strains and fitting the obtained energies to the corresponding energy-strain relationship. At each strain, we use instead of a single energy, an ensemble of energies, giving us an ensemble of fits and thereby, an ensemble of mechanical properties associated with each fit, whose spread can be used to quantify its uncertainty. The generation of ensemble of energies is only a post-processing step involving a perturbation of parameters of the exchange-correlation functional and solving for the energy non-self-consistently. The proposed method is computationally efficient and provides a more robust uncertainty estimate compared to the approach of self-consistent calculations employing several different exchange-correlation functionals. We demonstrate the method by calculating the uncertainty bounds for several materials belonging to different classes and having different structures using the developed method. We show that the calculated uncertainty bounds the property values obtained using three different GGA functionals: PBE, PBEsol, and RPBE. Finally, we apply the approach to calculate the uncertainty associated with the DFT-calculated elastic properties of solid state Li-ion and Na-ion conductors.

Evaluation of a Web-based social network electronic game in enhancing mental health literacy for young people.

PubMed

Li, Tim M H; Chau, Michael; Wong, Paul W C; Lai, Eliza S Y; Yip, Paul S F

2013-05-15

Internet-based learning programs provide people with massive health care information and self-help guidelines on improving their health. The advent of Web 2.0 and social networks renders significant flexibility to embedding highly interactive components, such as games, to foster learning processes. The effectiveness of game-based learning on social networks has not yet been fully evaluated. The aim of this study was to assess the effectiveness of a fully automated, Web-based, social network electronic game on enhancing mental health knowledge and problem-solving skills of young people. We investigated potential motivational constructs directly affecting the learning outcome. Gender differences in learning outcome and motivation were also examined. A pre/posttest design was used to evaluate the fully automated Web-based intervention. Participants, recruited from a closed online user group, self-assessed their mental health literacy and motivational constructs before and after completing the game within a 3-week period. The electronic game was designed according to cognitive-behavioral approaches. Completers and intent-to-treat analyses, using multiple imputation for missing data, were performed. Regression analysis with backward selection was employed when examining the relationship between knowledge enhancement and motivational constructs. The sample included 73 undergraduates (42 females) for completers analysis. The gaming approach was effective in enhancing young people's mental health literacy (d=0.65). The finding was also consistent with the intent-to-treat analysis, which included 127 undergraduates (75 females). No gender differences were found in learning outcome (P=.97). Intrinsic goal orientation was the primary factor in learning motivation, whereas test anxiety was successfully alleviated in the game setting. No gender differences were found on any learning motivation subscales (P>.10). We also found that participants' self-efficacy for learning and performance, as well as test anxiety, significantly affected their learning outcomes, whereas other motivational subscales were statistically nonsignificant. Electronic games implemented through social networking sites appear to effectively enhance users' mental health literacy.

Modeling of mid-infrared quantum cascade lasers: The role of temperature and operating field strength on the laser performance

NASA Astrophysics Data System (ADS)

Yousefvand, Hossein Reza

2017-07-01

In this paper a self-consistent numerical approach to study the temperature and bias dependent characteristics of mid-infrared (mid-IR) quantum cascade lasers (QCLs) is presented which integrates a number of quantum mechanical models. The field-dependent laser parameters including the nonradiative scattering times, the detuning and energy levels, the escape activation energy, the backfilling excitation energy and dipole moment of the optical transition are calculated for a wide range of applied electric fields by a self-consistent solution of Schrodinger-Poisson equations. A detailed analysis of performance of the obtained structure is carried out within a self-consistent solution of the subband population rate equations coupled with carrier coherent transport equations through the sequential resonant tunneling, by taking into account the temperature and bias dependency of the relevant parameters. Furthermore, the heat transfer equation is included in order to calculate the carrier temperature inside the active region levels. This leads to a compact predictive model to analyze the temperature and electric field dependent characteristics of the mid-IR QCLs such as the light-current (L-I), electric field-current (F-I) and core temperature-electric field (T-F) curves. For a typical mid-IR QCL, a good agreement was found between the simulated temperature-dependent L-I characteristic and experimental data, which confirms validity of the model. It is found that the main characteristics of the device such as output power and turn-on delay time are degraded by interplay between the temperature and Stark effects.

Simulations of material mixing in laser-driven reshock experiments

NASA Astrophysics Data System (ADS)

Haines, Brian M.; Grinstein, Fernando F.; Welser-Sherrill, Leslie; Fincke, James R.

2013-02-01

We perform simulations of a laser-driven reshock experiment [Welser-Sherrill et al., High Energy Density Phys. (unpublished)] in the strong-shock high energy-density regime to better understand material mixing driven by the Richtmyer-Meshkov instability. Validation of the simulations is based on direct comparison of simulation and radiographic data. Simulations are also compared with published direct numerical simulation and the theory of homogeneous isotropic turbulence. Despite the fact that the flow is neither homogeneous, isotropic nor fully turbulent, there are local regions in which the flow demonstrates characteristics of homogeneous isotropic turbulence. We identify and isolate these regions by the presence of high levels of turbulent kinetic energy (TKE) and vorticity. After reshock, our analysis shows characteristics consistent with those of incompressible isotropic turbulence. Self-similarity and effective Reynolds number assessments suggest that the results are reasonably converged at the finest resolution. Our results show that in shock-driven transitional flows, turbulent features such as self-similarity and isotropy only fully develop once de-correlation, characteristic vorticity distributions, and integrated TKE, have decayed significantly. Finally, we use three-dimensional simulation results to test the performance of two-dimensional Reynolds-averaged Navier-Stokes simulations. In this context, we also test a presumed probability density function turbulent mixing model extensively used in combustion applications.

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Bulk and surface electronic structures of MgO

NASA Astrophysics Data System (ADS)

Schönberger, U.; Aryasetiawan, F.

1995-09-01

The bulk electronic structure of MgO is calculated from first principles including correlation effects within the GW approximation. The band gap, the position of the 2s O band, and the valence band width are in good agreement with experiment. From the quasiparticle band structure, optical transitions corresponding to the main optical absorption peaks are identified. The energy-loss spectrum is also calculated and compared with experiment. The surface electronic structure of MgO(100) is calculated self-consistently within the local-density approximation. It is found that states observed in a recent photoemission experiment outside the bulk allowed states are close to surface states.

Understanding the connection between self-esteem and aggression: The mediating role of emotion dysregulation.

PubMed

Garofalo, Carlo; Holden, Christopher J; Zeigler-Hill, Virgil; Velotti, Patrizia

2016-01-01

The purpose of the present study was to extend previous knowledge concerning the link between self-esteem and aggression by examining the mediating role of emotion dysregulation among offenders and community participants. A sample of 153 incarcerated violent offenders and a community sample of 197 individuals completed self-report measures of self-esteem level, emotion dysregulation, and trait aggression. Offenders reported lower levels of self-esteem than community participants, as well as greater levels of emotional nonacceptance and hostility. Bootstrapping analyses were performed to test whether emotion dysregulation mediated the association between self-esteem level and aggression. In the offender sample, mediation models were significant for three of the four aspects of trait aggression that were considered. Emotion dysregulation fully mediated the links that low self-esteem had with physical aggression, anger, and hostility. The same pattern (with the addition of full mediation for verbal aggression) was confirmed in the community sample. Our findings suggest that emotion dysregulation may play an important role in the connection between low self-esteem and aggression. Alternative models of the associations among these variables were tested and discussed. As a whole, the present results are consistent with those of other studies and suggest that it may be beneficial to include emotion regulation modules as part of prevention and treatment programs for violent offenders. © 2015 Wiley Periodicals, Inc.

On the tidal interaction between protoplanets and the primordial solar nebula. II - Self-consistent nonlinear interaction

NASA Technical Reports Server (NTRS)

Lin, D. N. C.; Papaloizou, J.

1986-01-01

A method to analyze the full nonlinear response and physical processes associated with the tidal interaction between a binary system and a thin disk in the steady state is presented. Using this approach, density wave propagation, induced by tidal interaction, may be studied for a wide range of sound speeds and viscosities. The effect of self-gravity may also be incorporated. The results of several calculations relevant to the tidal interaction between a protoplanet and the primordial solar nebula are also presented.

Alexithymia and Mood: Recognition of Emotion in Self and Others.

PubMed

Lyvers, Michael; Kohlsdorf, Susan M; Edwards, Mark S; Thorberg, Fred Arne

2017-01-01

The present study explored relationships between alexithymia-a trait characterized by difficulties identifying and describing feelings and an external thinking style-and negative moods, negative mood regulation expectancies, facial recognition of emotions, emotional empathy, and alcohol consumption. The sample consisted of 102 university (primarily psychology) students (13 men, 89 women) aged 18 to 50 years (M = 22.18 years). Participants completed the Toronto Alexithymia Scale (TAS-20), Negative Mood Regulation Scale (NMRS), Depression Anxiety Stress Scales (DASS-21), Reading the Mind in the Eyes Test (RMET), Interpersonal Reactivity Index (IRI), and Alcohol Use Disorders Identification Test (AUDIT). Results were consistent with previous findings of positive relationships of TAS-20 alexithymia scores with both alcohol use (AUDIT) and negative moods (DASS-21) and a negative relationship with emotional self-regulation as indexed by NMRS. Predicted negative associations of both overall TAS-20 alexithymia scores and the externally oriented thinking (EOT) subscale of the TAS-20 with both RMET facial recognition of emotions and the empathic concern (EC) subscale of the IRI were supported. The mood self-regulation index NMRS fully mediated the relationship between alexithymia and negative moods. Hierarchical linear regressions revealed that, after other relevant variables were controlled for, the EOT subscale of the TAS-20 predicted RMET and EC. The concrete thinking or EDT facet of alexithymia thus appears to be associated with diminished facial recognition of emotions and reduced emotional empathy. The negative moods associated with alexithymia appear to be linked to subjective difficulties in self-regulation of emotions.

Illness beliefs and self-management in children and young people with chronic illness: a systematic review.

PubMed

Law, Gary Urquhart; Tolgyesi, Charlotte Sarah; Howard, Ruth A

2014-01-01

To review the extent to which illness representations, based on Leventhal's Common Sense Model, relate to self-management in children and young people with chronic physical health conditions. A systematic literature review was carried out to identify relevant studies and each included paper was assessed for risk of bias. Fifteen papers met criteria for inclusion within the review. The majority of studies were cross-sectional, and small sample sizes for some studies made it difficult to generalise findings. The method of measuring both illness representations and outcomes varied. Timeline, identity, control and consequences beliefs were the most frequently assessed domains of illness representations included within the studies. While there is variability, there are indications that control beliefs, specifically treatment control beliefs, are more consistently and strongly associated with self-management than other representation domains. Control beliefs should be targeted for intervention in studies trying to improve adolescent self-management. In addition, the relationship between illness representations and self-management needs to be considered within both developmental and systemic contexts. It is likely that the variation in self-management will be more fully explained in future research that explores the combined effects of individual representations and the influence of wider contexts.

A chirality-based metrics for free-energy calculations in biomolecular systems.

PubMed

Pietropaolo, Adriana; Branduardi, Davide; Bonomi, Massimiliano; Parrinello, Michele

2011-09-01

In this work, we exploit the chirality index introduced in (Pietropaolo et al., Proteins 2008, 70, 667) as an effective descriptor of the secondary structure of proteins to explore their complex free-energy landscape. We use the chirality index as an alternative metrics in the path collective variables (PCVs) framework and we show in the prototypical case of the C-terminal domain of immunoglobulin binding protein GB1 that relevant configurations can be efficiently sampled in combination with well-tempered metadynamics. While the projections of the configurations found onto a variety of different descriptors are fully consistent with previously reported calculations, this approach provides a unifying perspective of the folding mechanism which was not possible using metadynamics with the previous formulation of PCVs. Copyright © 2011 Wiley Periodicals, Inc.

An approach for coupled-code multiphysics core simulations from a common input

DOE PAGES

Schmidt, Rodney; Belcourt, Kenneth; Hooper, Russell; ...

2014-12-10

This study describes an approach for coupled-code multiphysics reactor core simulations that is being developed by the Virtual Environment for Reactor Applications (VERA) project in the Consortium for Advanced Simulation of Light-Water Reactors (CASL). In this approach a user creates a single problem description, called the “VERAIn” common input file, to define and setup the desired coupled-code reactor core simulation. A preprocessing step accepts the VERAIn file and generates a set of fully consistent input files for the different physics codes being coupled. The problem is then solved using a single-executable coupled-code simulation tool applicable to the problem, which ismore » built using VERA infrastructure software tools and the set of physics codes required for the problem of interest. The approach is demonstrated by performing an eigenvalue and power distribution calculation of a typical three-dimensional 17 × 17 assembly with thermal–hydraulic and fuel temperature feedback. All neutronics aspects of the problem (cross-section calculation, neutron transport, power release) are solved using the Insilico code suite and are fully coupled to a thermal–hydraulic analysis calculated by the Cobra-TF (CTF) code. The single-executable coupled-code (Insilico-CTF) simulation tool is created using several VERA tools, including LIME (Lightweight Integrating Multiphysics Environment for coupling codes), DTK (Data Transfer Kit), Trilinos, and TriBITS. Parallel calculations are performed on the Titan supercomputer at Oak Ridge National Laboratory using 1156 cores, and a synopsis of the solution results and code performance is presented. Finally, ongoing development of this approach is also briefly described.« less

Ab initio quantum chemical calculation of electron transfer matrix elements for large molecules

NASA Astrophysics Data System (ADS)

Zhang, Linda Yu; Friesner, Richard A.; Murphy, Robert B.

1997-07-01

Using a diabatic state formalism and pseudospectral numerical methods, we have developed an efficient ab initio quantum chemical approach to the calculation of electron transfer matrix elements for large molecules. The theory is developed at the Hartree-Fock level and validated by comparison with results in the literature for small systems. As an example of the power of the method, we calculate the electronic coupling between two bacteriochlorophyll molecules in various intermolecular geometries. Only a single self-consistent field (SCF) calculation on each of the monomers is needed to generate coupling matrix elements for all of the molecular pairs. The largest calculations performed, utilizing 1778 basis functions, required ˜14 h on an IBM 390 workstation. This is considerably less cpu time than would be necessitated with a supermolecule adiabatic state calculation and a conventional electronic structure code.

The Relationship among Self-Determination, Self-Concept, and Academic Achievement for Students with Learning Disabilities

ERIC Educational Resources Information Center

Zheng, Chunmei; Gaumer Erickson, Amy; Kingston, Neal M.; Noonan, Patricia M.

2014-01-01

Research suggests that self-determination skills are positively correlated with factors that have been shown to improve academic achievement, but the direct relationship among self-determination, self-concept, and academic achievement is not fully understood. This study offers an empirical explanation of how self-determination and self-concept…

Numerical modelling of instantaneous plate tectonics

NASA Technical Reports Server (NTRS)

Minster, J. B.; Haines, E.; Jordan, T. H.; Molnar, P.

1974-01-01

Assuming lithospheric plates to be rigid, 68 spreading rates, 62 fracture zones trends, and 106 earthquake slip vectors are systematically inverted to obtain a self-consistent model of instantaneous relative motions for eleven major plates. The inverse problem is linearized and solved iteratively by a maximum-likelihood procedure. Because the uncertainties in the data are small, Gaussian statistics are shown to be adequate. The use of a linear theory permits (1) the calculation of the uncertainties in the various angular velocity vectors caused by uncertainties in the data, and (2) quantitative examination of the distribution of information within the data set. The existence of a self-consistent model satisfying all the data is strong justification of the rigid plate assumption. Slow movement between North and South America is shown to be resolvable.

Self-consistent method for quantifying indium content from X-ray spectra of thick compound semiconductor specimens in a transmission electron microscope.

PubMed

Walther, T; Wang, X

2016-05-01

Based on Monte Carlo simulations of X-ray generation by fast electrons we calculate curves of effective sensitivity factors for analytical transmission electron microscopy based energy-dispersive X-ray spectroscopy including absorption and fluorescence effects, as a function of Ga K/L ratio for different indium and gallium containing compound semiconductors. For the case of InGaN alloy thin films we show that experimental spectra can thus be quantified without the need to measure specimen thickness or density, yielding self-consistent values for quantification with Ga K and Ga L lines. The effect of uncertainties in the detector efficiency are also shown to be reduced. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

Strong interplay between structure and electronic properties in CuIn(S,Se){2}: a first-principles study.

PubMed

Vidal, Julien; Botti, Silvana; Olsson, Pär; Guillemoles, Jean-François; Reining, Lucia

2010-02-05

We present a first-principles study of the electronic properties of CuIn(S,Se){2} (CIS) using state-of-the-art self-consistent GW and hybrid functionals. The calculated band gap depends strongly on the anion displacement u, an internal structural parameter that measures lattice distortion. This contrasts with the observed stability of the band gap of CIS solar panels under operating conditions, where a relatively large dispersion of values for u occurs. We solve this apparent paradox considering the coupled effect on the band gap of copper vacancies and lattice distortions. The correct treatment of d electrons in these materials requires going beyond density functional theory, and GW self-consistency is critical to evaluate the quasiparticle gap and the valence band maximum.

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc

PubMed Central

Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

2015-01-01

Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between and is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc. PMID:26206417

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Post-Newtonian and numerical calculations of the gravitational self-force for circular orbits in the Schwarzschild geometry

NASA Astrophysics Data System (ADS)

Blanchet, Luc; Detweiler, Steven; Le Tiec, Alexandre; Whiting, Bernard F.

2010-03-01

The problem of a compact binary system whose components move on circular orbits is addressed using two different approximation techniques in general relativity. The post-Newtonian (PN) approximation involves an expansion in powers of v/c≪1, and is most appropriate for small orbital velocities v. The perturbative self-force analysis requires an extreme mass ratio m1/m2≪1 for the components of the binary. A particular coordinate-invariant observable is determined as a function of the orbital frequency of the system using these two different approximations. The post-Newtonian calculation is pushed up to the third post-Newtonian (3PN) order. It involves the metric generated by two point particles and evaluated at the location of one of the particles. We regularize the divergent self-field of the particle by means of dimensional regularization. We show that the poles ∝(d-3)-1 appearing in dimensional regularization at the 3PN order cancel out from the final gauge invariant observable. The 3PN analytical result, through first order in the mass ratio, and the numerical self-force calculation are found to agree well. The consistency of this cross cultural comparison confirms the soundness of both approximations in describing compact binary systems. In particular, it provides an independent test of the very different regularization procedures invoked in the two approximation schemes.

Energy states, transport, and magnetotransport in diluted magnetic semiconductor (Ga, Mn)As with quantum well InGaAs.

PubMed

Shchurova, L Yu; Kulbachinskii, V A

2011-03-01

We investigate energy levels, thermodynamic, transport and magnetotransport properties of holes in GaAs structure with quantum well InGaAs delta-doped by C and Mn. We present self-consistent calculations for energy levels in the quantum well for different degrees of ionization of Mn impurity. The magnetoresistance of holes in the quantum well is calculated. We explain observed negative magnetoresistance by the reduction of spin-flip scattering on magnetic ions due to aligning of spins with magnetic field.

Calculations of kaonic nuclei based on chiral meson-baryon amplitudes

NASA Astrophysics Data System (ADS)

Gazda, Daniel; Mareš, Jiří

2013-09-01

In-medium KbarN scattering amplitudes developed within a chirally motivated coupled-channel model are used to construct K- nuclear potentials for calculations of K- nuclear quasi-bound states. Self-consistent evaluations yield K- potential depths -Re VK(ρ0) of order 100 MeV. Dynamical polarization effects and two-nucleon KbarNN→YN absorption modes are discussed. The widths ΓK of allK- nuclear quasi-bound states are comparable or even larger than the corresponding binding energies BK, exceeding considerably the energy level spacing.

Temperature shift of intraband absorption peak in tunnel-coupled QW structure

NASA Astrophysics Data System (ADS)

Akimov, V.; Firsov, D. A.; Duque, C. A.; Tulupenko, V.; Balagula, R. M.; Vinnichenko, M. Ya.; Vorobjev, L. E.

2017-04-01

An experimental study of the intersubband light absorption by the 100-period GaAs/Al0.25Ga0.75As double quantum well heterostructure doped with silicon is reported and interpreted. Small temperature redshift of the 1-3 intersubband absorption peak is detected. Numerical calculations of the absorption coefficient including self-consistent Hartree calculations of the bottom of the conduction band show good agreement with the observed phenomena. The temperature dependence of energy gap of the material and the depolarization shift should be accounted for to explain the shift.

The future of fully automated vehicles : opportunities for vehicle- and ride-sharing, with cost and emissions savings.

DOT National Transportation Integrated Search

2014-08-01

Fully automated or autonomous vehicles (AVs) hold great promise for the future of transportation. By 2020 : Google, auto manufacturers and other technology providers intend to introduce self-driving cars to the public with : either limited or fully a...

Ion pre-acceleration in fully self-consistent particle-in-cell simulations of supercritical perpendicular reforming shocks in multiple ion species plasmas

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

Rekaa, V. L.; Chapman, S. C.; Dendy, R. O., E-mail: v.l.rekaa@fys.uio.no

2014-08-10

Supernova remnant and heliopause termination shock plasmas may contain significant populations of minority heavy ions, with relative number densities n{sub α}/n{sub i} up to 50%. Preliminary kinetic simulations of collisionless shocks in these environments showed that the reformation cycle and acceleration mechanisms at quasi-perpendicular shocks can depend on the value of n{sub α}/n{sub i} . Shock reformation unfolds on ion spatio-temporal scales, requiring fully kinetic simulations of particle dynamics, together with the self-consistent electric and magnetic fields. This paper presents the first set of particle-in-cell simulations for two ion species, protons (n{sub p} ) and α-particles (n{sub α}), with differingmore » mass and charge-to-mass ratios, that spans the entire range of n{sub α}/n{sub i} from 0% to 100%. The interplay between the differing gyro length scales and timescales of the ion species is crucial to the time-evolving phenomenology of the shocks, the downstream turbulence, and the particle acceleration at different n{sub α}/n{sub i} . We show how the overall energization changes with n{sub α}/n{sub i} , and relate this to the processes individual ions undergo in the shock region and in the downstream turbulence, and to the power spectra of magnetic field fluctuations. The crossover between shocks dominated by the respective ion species happens when n{sub α}/n{sub i} = 25%, and minority ion energization is strongest in this regime. Energization of the majority ion species scales with injection energy. The power spectrum of the downstream turbulence includes peaks at sequential ion cyclotron harmonics, suggestive of ion ring-beam collective instability.« less

A molecularly based theory for electron transfer reorganization energy.

PubMed

Zhuang, Bilin; Wang, Zhen-Gang

2015-12-14

Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus avoiding approximations that are inherent in treating the solvent as a linear dielectric medium. A simple, analytical expression for the free energy is obtained in terms of the equilibrium and nonequilibrium electrostatic potential profiles and electric susceptibilities, which are obtained by solving a set of self-consistent equations. With no adjustable parameters, the DSCFT predicts activation energies and reorganization energies in good agreement with previous experiments and calculations for the electron transfer between metallic ions. Because the DSCFT is able to describe the properties of the solvent in the immediate vicinity of the charges, it is unnecessary to distinguish between the inner-sphere and outer-sphere solvent molecules in the calculation of the reorganization energy as in previous work. Furthermore, examining the nonequilibrium free energy surfaces of electron transfer, we find that the nonequilibrium free energy is well approximated by a double parabola for self-exchange reactions, but the curvature of the nonequilibrium free energy surface depends on the charges of the electron-transferring species, contrary to the prediction by the linear dielectric theory.

Fully packed capillary electrochromatographic microchip with self-assembly colloidal silica beads.

PubMed

Park, Jongman; Lee, Dami; Kim, Won; Horiike, Shigeyoshi; Nishimoto, Takahiro; Lee, Se Hwan; Ahn, Chong H

2007-04-15

A fully packed capillary electrochromatographic (CEC) microchip showing improved solution and chip handling was developed. Microchannels for the CEC microchip were patterned on a cyclic olefin copolymer substrate by injection molding and packed fully with 0.8-microm monodisperse colloidal silica beads utilizing a self-assembly packing technique. The silica packed chip substrate was covered and thermally press-bonded. After fabrication, the chip was filled with buffer solution by self-priming capillary action. The self-assembly packing at each channel served as a built-in nanofilter allowing quick loading of samples and running buffer solution without filtration. Because of a large surface area-to-volume ratio of the silica packing, reproducible control of electroosmotic flow was possible without leveling of the solutions in the reservoirs resulting 1.3% rsd in migration rate. The capillary electrophoretic separation characteristics of the chip were studied using fluorescein isothiocyanate (FITC)-derivatized amino acids as probe molecules. A mixture of FITC and four FITC-derivatized amino acids was successfully separated with 2-mm separation channel length.

Small firm self-insurance under the Affordable Care Act.

PubMed

Buettgens, Matthew; Blumberg, Linda J

2012-11-01

The Affordable Care Act changes the small-group insurance market substan­tially beginning in 2014, but most changes do not apply to self-insured plans. This exemp­tion provides an opening for small employers with healthier workers to avoid broader sharing of health care risk, isolating higher-cost groups in the fully insured market. Private stop-loss or reinsurance plans can mediate the risk of self-insurance for small employ­ers, facilitating the decision to self-insure. We simulate small-employer coverage decisions under the law and find that low-risk stop-loss policies lead to higher premiums in the fully insured small-group market. Average single premiums would be up to 25 percent higher, if stop-loss insurance with no additional risk to employers than fully insuring is allowed--an option available in most states absent further government action. Regulation of stop-loss at the federal or state level can, however, prevent such adverse selection and increase stabil­ity in small-group insurance coverage.

Interplay between proton-neutron pairing and deformation in self-conjugated medium mass nuclei

NASA Astrophysics Data System (ADS)

Gambacurta, Danilo; Lacroix, Denis

2016-05-01

We employ a model combining self-consistent mean-field and shell model techniques to study the competition between particle-like and proton-neutron pairing correlations in fp-shell even-even self-conjugate nuclei. Deformation effects are realistically and microscopically described. The resulting approach can give a precise description of pairing correlations and eventually treat the coexistence of different condensate formed of pairs with different total spin/ isospin. The standard BCS calculations are systematically compared with approaches including correlation effects beyond the independent quasi-particle picture. The competition between proton-neutron correlations in the isoscalar and isovector channels is also analyzed, as well as their dependence on the deformation properties.

Characterization of member of DUF1888 protein family, self-cleaving and self-assembling endopeptidase.

PubMed

Osipiuk, Jerzy; Mulligan, Rory; Bargassa, Monireh; Hamilton, John E; Cunningham, Mark A; Joachimiak, Andrzej

2012-06-01

The crystal structure of SO1698 protein from Shewanella oneidensis was determined by a SAD method and refined to 1.57 Å. The structure is a β sandwich that unexpectedly consists of two polypeptides; the N-terminal fragment includes residues 1-116, and the C-terminal one includes residues 117-125. Electron density also displayed the Lys-98 side chain covalently linked to Asp-116. The putative active site residues involved in self-cleavage were identified; point mutants were produced and characterized structurally and in a biochemical assay. Numerical simulations utilizing molecular dynamics and hybrid quantum/classical calculations suggest a mechanism involving activation of a water molecule coordinated by a catalytic aspartic acid.

Explicit expressions of self-diffusion coefficient, shear viscosity, and the Stokes-Einstein relation for binary mixtures of Lennard-Jones liquids

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

Ohtori, Norikazu, E-mail: ohtori@chem.sc.niigata-u.ac.jp; Ishii, Yoshiki

Explicit expressions of the self-diffusion coefficient, D{sub i}, and shear viscosity, η{sub sv}, are presented for Lennard-Jones (LJ) binary mixtures in the liquid states along the saturated vapor line. The variables necessary for the expressions were derived from dimensional analysis of the properties: atomic mass, number density, packing fraction, temperature, and the size and energy parameters used in the LJ potential. The unknown dependence of the properties on each variable was determined by molecular dynamics (MD) calculations for an equimolar mixture of Ar and Kr at the temperature of 140 K and density of 1676 kg m{sup −3}. The scalingmore » equations obtained by multiplying all the single-variable dependences can well express D{sub i} and η{sub sv} evaluated by the MD simulation for a whole range of compositions and temperatures without any significant coupling between the variables. The equation for D{sub i} can also explain the dual atomic-mass dependence, i.e., the average-mass and the individual-mass dependence; the latter accounts for the “isotope effect” on D{sub i}. The Stokes-Einstein (SE) relation obtained from these equations is fully consistent with the SE relation for pure LJ liquids and that for infinitely dilute solutions. The main differences from the original SE relation are the presence of dependence on the individual mass and on the individual energy parameter. In addition, the packing-fraction dependence turned out to bridge another gap between the present and original SE relations as well as unifying the SE relation between pure liquids and infinitely dilute solutions.« less

Bonding in the first-row diatomic molecules within the local spin-density approximation

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

Painter, G.S.; Averill, F.W.

1982-08-15

The Hohenberg-Kohn-Sham density-functional equations in the local spin-density approximation (LSDA) have been solved with essentially no loss of accuracy for dimers of the first row of the Periodic Table with the use of a fully-self-consistent spin-polarized Gaussian-orbital approach. Spectroscopic constants (binding energies, equilibrium separations, and ground-state vibrational frequencies) have been derived from the calculated potential-energy curves. Intercomparison of results obtained using the exchange-correlation functionals of Slater (scaled exchange or X..cap alpha..), Gunnarsson and Lundqvist (GL), and Vosko, Wilk, and Nusair (VWN) permits assessment of the relative merits of each and serves to identify general shortcomings in the LSDA. Basic trendsmore » are similar for each functional, but the treatment of the spin dependence of the exchange-correlation energy in the GL and VWN functionals yields a variation of the binding energy across the series which is more systematic than that in the X..cap alpha.. approximation. Agreement between the present results and those of Dunlap, Connolly, and Sabin in the X..cap alpha.., approximation confirms the accuracy of the variational charge-density-fit procedure used in the latter work. The refinements in correlation treatment within the VWN functional are reflected in improvements in binding energies which are only slight for most dimers in the series. This behavior is attributed to the error remaining in the exchange channel within the LSDA and demonstrates the necessity for self-interaction corrections for more accurate binding-energy determinations. Within the current LSDA, absolute accuracies of the VWN functional for the first-row dimers are within 2.3 eV for binding energies, 0.07 a.u. for bond lengths, and approx.200 cm/sup -1/ for vibrational frequencies.« less

REVIEW ARTICLE: On correlation effects in electron spectroscopies and the GW approximation

NASA Astrophysics Data System (ADS)

Hedin, Lars

1999-10-01

The GW approximation (GWA) extends the well-known Hartree-Fock approximation (HFA) for the self-energy (exchange potential), by replacing the bare Coulomb potential v by the dynamically screened potential W, e.g. Vex = iGv is replaced by icons/Journals/Common/Sigma" ALT="Sigma" ALIGN="TOP"/>GW = iGW. Here G is the one-electron Green's function. The GWA like the HFA is self-consistent, which allows for solutions beyond perturbation theory, like say spin-density waves. In a first approximation, iGW is a sum of a statically screened exchange potential plus a Coulomb hole (equal to the electrostatic energy associated with the charge pushed away around a given electron). The Coulomb hole part is larger in magnitude, but the two parts give comparable contributions to the dispersion of the quasi-particle energy. The GWA can be said to describe an electronic polaron (an electron surrounded by an electronic polarization cloud), which has great similarities to the ordinary polaron (an electron surrounded by a cloud of phonons). The dynamical screening adds new crucial features beyond the HFA. With the GWA not only bandstructures but also spectral functions can be calculated, as well as charge densities, momentum distributions, and total energies. We will discuss the ideas behind the GWA, and generalizations which are necessary to improve on the rather poor GWA satellite structures in the spectral functions. We will further extend the GWA approach to fully describe spectroscopies like photoemission, x-ray absorption, and electron scattering. Finally we will comment on the relation between the GWA and theories for strongly correlated electronic systems. In collecting the material for this review, a number of new results and perspectives became apparent, which have not been published elsewhere.

Theory of Auger core-valence-valence processes in simple metals. II. Dynamical and surface effects on Auger line shapes

NASA Astrophysics Data System (ADS)

Almbladh, C.-O.; Morales, A. L.

1989-02-01

Auger CVV spectra of simple metals are generally believed to be well described by one-electron-like theories in the bulk which account for matrix elements and, in some cases, also static core-hole screening effects. We present here detailed calculations on Li, Be, Na, Mg, and Al using self-consistent bulk wave functions and proper matrix elements. The resulting spectra differ markedly from experiment and peak at too low energies. To explain this discrepancy we investigate effects of the surface and dynamical effects of the sudden disappearance of the core hole in the final state. To study core-hole effects we solve Mahan-Nozières-De Dominicis (MND) model numerically over the entire band. The core-hole potential and other parameters in the MND model are determined by self-consistent calculations of the core-hole impurity. The results are compared with simpler approximations based on the final-state rule due to von Barth and Grossmann. To study surface and mean-free-path effects we perform slab calculations for Al but use a simpler infinite-barrier model in the remaining cases. The model reproduces the slab spectra for Al with very good accuracy. In all cases investigated either the effects of the surface or the effects of the core hole give important modifications and a much improved agreement with experiment.

Enhanced stiffness of silk-like fibers by loop formation in the corona leads to stronger gels.

PubMed

Rombouts, Wolf H; Domeradzka, Natalia E; Werten, Marc W T; Leermakers, Frans A M; de Vries, Renko J; de Wolf, Frits A; van der Gucht, Jasper

2016-11-01

We study the self-assembly of protein polymers consisting of a silk-like block flanked by two hydrophilic blocks, with a cysteine residue attached to the C-terminal end. The silk blocks self-assemble to form fibers while the hydrophilic blocks form a stabilizing corona. Entanglement of the fibers leads to the formation of hydrogels. Under oxidizing conditions the cysteine residues form disulfide bridges, effectively connecting two corona chains at their ends to form a loop. We find that this leads to a significant increase in the elastic modulus of the gels. Using atomic force microscopy, we show that this stiffening is due to an increase of the persistence length of the fibers. Self-consistent-field calculations indicate a slight decrease of the lateral pressure in the corona upon loop formation. We argue that this small decrease in the repulsive interactions affects the stacking of the silk-like blocks in the core, resulting in a more rigid fiber. © 2016 Wiley Periodicals, Inc.

Chemistry of anthracene-acetylene oligomers XXV: on-surface chirality of a self-assembled molecular network of a fan-blade-shaped anthracene-acetylene macrocycle with a long alkyl chain.

PubMed

Tsuya, Takuya; Iritani, Kohei; Tahara, Kazukuni; Tobe, Yoshito; Iwanaga, Tetsuo; Toyota, Shinji

2015-03-27

An anthracene cyclic dimer with two different linkers and a dodecyl group was synthesized by means of coupling reactions. The calculated structure had a planar macrocyclic π core and a linear alkyl chain. Scanning tunneling microscopy observations at the 1-phenyloctane/graphite interface revealed that the molecules formed a self-assembled monolayer that consisted of linear striped bright and dark bands. In each domain, the molecular network consisted of either Re or Si molecules that differed in the two-dimensional chirality about the macrocyclic faces, which led to a unique conglomerate-type self-assembly. The molecular packing mode and the conformation of the alkyl chains are discussed in terms of the intermolecular interactions and the interactions between the molecules and the graphite surface with the aid of MM3 simulations of a model system. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

An Internet-based intervention for eating disorders consisting of automated computer-tailored feedback with or without supplemented frequent or infrequent support from a coach: study protocol for a randomized controlled trial.

PubMed

Aardoom, Jiska J; Dingemans, Alexandra E; Spinhoven, Philip; Hakkaart-van Roijen, Leona; Van Furth, Eric F

2013-10-17

Several Internet-based interventions for eating disorders have shown their effectiveness. Still, there is a need to refine such interventions given that most existing programs seem to be limited by their static 'one-size-fits-all' approach. 'Featback', an Internet-based intervention for symptoms of eating disorders provides a more individualized approach. It consists of several components (psychoeducation, a fully automated monitoring and feedback system, and support from a coach), which can be matched to participants' needs and preferences. Until now, it is unclear whether online self-help interventions for eating disorders with support are more effective than those without. The aims of the current study are i) to examine the relative effectiveness of (the different components of) Featback; ii) to examine predictors, moderators and mediators of intervention responses; iii) to report on practical experiences with Featback; and iv) to examine the cost-effectiveness of Featback. Individuals aged 16 years or older, with mild to severe eating disorder symptoms will be randomized to one of the four study conditions. In condition one, participants receive the basic version of Featback, consisting of psychoeducation and a fully automated monitoring and feedback system. In conditions two and three, participants receive the basic version of Featback supplemented with the possibility of infrequent (weekly) or frequent (three times a week) e-mail, chat, or Skype support from a coach, respectively. The fourth condition is a waiting list control condition. Participants are assessed at baseline, post-intervention (8 weeks), and at 3- and 6-month follow-up (the latter except for participants in the waiting list control condition). Primary outcome measures are disordered eating behaviors and attitudes. Secondary outcome measures are (eating disorder-related) quality of life, self-stigma of seeking help, self-esteem, mastery and support, symptoms of depression and anxiety, repetitive negative thinking, motivation to change, user satisfaction, compliance, and help-seeking attitudes and behaviors. This study aims to provide more insight into the (cost-) effectiveness of Internet-based interventions for eating disorders, particularly those with and without professional support, as well as different levels of support. NTR3646.

Ab initio treatment of fully open-shell medium-mass nuclei with the IM-SRG

NASA Astrophysics Data System (ADS)

Stroberg, Ragnar; Calci, Angelo; Holt, Jason; Navratil, Petr; Bogner, Scott; Hergert, Heiko; Roth, Robert; Schwenk, Achim

2016-09-01

The in-medium similarity renormalization group (IM-SRG) is a recently-developed theoretical many-body framework which - like the coupled cluster and the self-consistent Green's function approaches - allows for the treatment of medium-mass nuclei using interactions fit at the few-body level. I will give a brief overview of how the IM-SRG may be used to decouple a shell-model type valence space. I will then describe a recent development for the approximate treatment of residual 3N forces in the valence space which extends the reach of IM-SRG to essentially all medium-mass nuclei, and I will present some selected results spanning isotopic chains from beryllium (Z=4) to nickel (Z=28). Finally, I will discuss the consistent treatment of transition operators, highlighting the potential for future applications in electroweak physics.

Theoretical Studies of Spectroscopic Line Mixing in Remote Sensing Applications

NASA Astrophysics Data System (ADS)

Ma, Q.

2015-12-01

The phenomenon of collisional transfer of intensity due to line mixing has an increasing importance for atmospheric monitoring. From a theoretical point of view, all relevant information about the collisional processes is contained in the relaxation matrix where the diagonal elements give half-widths and shifts, and the off-diagonal elements correspond to line interferences. For simple systems such as those consisting of diatom-atom or diatom-diatom, accurate fully quantum calculations based on interaction potentials are feasible. However, fully quantum calculations become unrealistic for more complex systems. On the other hand, the semi-classical Robert-Bonamy (RB) formalism, which has been widely used to calculate half-widths and shifts for decades, fails in calculating the off-diagonal matrix elements. As a result, in order to simulate atmospheric spectra where the effects from line mixing are important, semi-empirical fitting or scaling laws such as the ECS and IOS models are commonly used. Recently, while scrutinizing the development of the RB formalism, we have found that these authors applied the isolated line approximation in their evaluating matrix elements of the Liouville scattering operator given in exponential form. Since the criterion of this assumption is so stringent, it is not valid for many systems of interest in atmospheric applications. Furthermore, it is this assumption that blocks the possibility to calculate the whole relaxation matrix at all. By eliminating this unjustified application, and accurately evaluating matrix elements of the exponential operators, we have developed a more capable formalism. With this new formalism, we are now able not only to reduce uncertainties for calculated half-widths and shifts, but also to remove a once insurmountable obstacle to calculate the whole relaxation matrix. This implies that we can address the line mixing with the semi-classical theory based on interaction potentials between molecular absorber and molecular perturber. We have applied this formalism to address the line mixing for Raman and infrared spectra of molecules such as N2, C2H2, CO2, NH3, and H2O. By carrying out rigorous calculations, our calculated relaxation matrices are in good agreement with both experimental data and results derived from the ECS model.