Ring current Atmosphere interactions Model with Self-Consistent Magnetic field

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

Jordanova, Vania; Jeffery, Christopher; Welling, Daniel

The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eVmore » to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.« less

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.

Self-consistent adjoint analysis for topology optimization of electromagnetic waves

NASA Astrophysics Data System (ADS)

Deng, Yongbo; Korvink, Jan G.

2018-05-01

In topology optimization of electromagnetic waves, the Gâteaux differentiability of the conjugate operator to the complex field variable results in the complexity of the adjoint sensitivity, which evolves the original real-valued design variable to be complex during the iterative solution procedure. Therefore, the self-inconsistency of the adjoint sensitivity is presented. To enforce the self-consistency, the real part operator has been used to extract the real part of the sensitivity to keep the real-value property of the design variable. However, this enforced self-consistency can cause the problem that the derived structural topology has unreasonable dependence on the phase of the incident wave. To solve this problem, this article focuses on the self-consistent adjoint analysis of the topology optimization problems for electromagnetic waves. This self-consistent adjoint analysis is implemented by splitting the complex variables of the wave equations into the corresponding real parts and imaginary parts, sequentially substituting the split complex variables into the wave equations with deriving the coupled equations equivalent to the original wave equations, where the infinite free space is truncated by the perfectly matched layers. Then, the topology optimization problems of electromagnetic waves are transformed into the forms defined on real functional spaces instead of complex functional spaces; the adjoint analysis of the topology optimization problems is implemented on real functional spaces with removing the variational of the conjugate operator; the self-consistent adjoint sensitivity is derived, and the phase-dependence problem is avoided for the derived structural topology. Several numerical examples are implemented to demonstrate the robustness of the derived self-consistent adjoint analysis.

Self-consistent simulation of radio frequency multipactor on micro-grooved dielectric surface

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

Cai, Libing; Wang, Jianguo, E-mail: wanguiuc@mail.xjtu.edu.cn; Northwest Institute of Nuclear Technology, Xi'an, Shaanxi 710024

2015-02-07

The multipactor plays a key role in the surface breakdown on the feed dielectric window irradiated by high power microwave. To study the suppression of multipactor, a 2D electrostatic PIC-MCC simulation code was developed. The space charge field, including surface deposited charge and multipactor electron charge field, is obtained by solving 2D Poisson's equation in time. Therefore, the simulation is self-consistent and does not require presetting a fixed space charge field. By using this code, the self-consistent simulation of the RF multipactor on the periodic micro-grooved dielectric surface is realized. The 2D space distributions of the multipactor electrons and spacemore » charge field are presented. From the simulation results, it can be found that only half slopes have multipactor discharge when the slope angle exceeds a certain value, and the groove presents a pronounced suppression effect on the multipactor.« less

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

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

PubMed

Kurashige, Yuki; Yanai, Takeshi

2011-09-07

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

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

NASA Astrophysics Data System (ADS)

Wu, Xufen; Wang, Yougang; Feix, Martin; Zhao, HongSheng

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N-body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbits with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.

Self-consistency in the phonon space of the particle-phonon coupling model

NASA Astrophysics Data System (ADS)

Tselyaev, V.; Lyutorovich, N.; Speth, J.; Reinhard, P.-G.

2018-04-01

In the paper the nonlinear generalization of the time blocking approximation (TBA) is presented. The TBA is one of the versions of the extended random-phase approximation (RPA) developed within the Green-function method and the particle-phonon coupling model. In the generalized version of the TBA the self-consistency principle is extended onto the phonon space of the model. The numerical examples show that this nonlinear version of the TBA leads to the convergence of results with respect to enlarging the phonon space of the model.

Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters

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

Wu, Xufen; Wang, Yougang; Feix, Martin

2017-08-01

Adopting Schwarzschild’s orbit-superposition technique, we construct a series of self-consistent galaxy models, embedded in the external field of galaxy clusters in the framework of Milgrom’s MOdified Newtonian Dynamics (MOND). These models represent relatively massive ellipticals with a Hernquist radial profile at various distances from the cluster center. Using N -body simulations, we perform a first analysis of these models and their evolution. We find that self-gravitating axisymmetric density models, even under a weak external field, lose their symmetry by instability and generally evolve to triaxial configurations. A kinematic analysis suggests that the instability originates from both box and nonclassified orbitsmore » with low angular momentum. We also consider a self-consistent isolated system that is then placed in a strong external field and allowed to evolve freely. This model, just like the corresponding equilibrium model in the same external field, eventually settles to a triaxial equilibrium as well, but has a higher velocity radial anisotropy and is rounder. The presence of an external field in the MOND universe generically predicts some lopsidedness of galaxy shapes.« less

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.

SPIRiT: Iterative Self-consistent Parallel Imaging Reconstruction from Arbitrary k-Space

PubMed Central

Lustig, Michael; Pauly, John M.

2010-01-01

A new approach to autocalibrating, coil-by-coil parallel imaging reconstruction is presented. It is a generalized reconstruction framework based on self consistency. The reconstruction problem is formulated as an optimization that yields the most consistent solution with the calibration and acquisition data. The approach is general and can accurately reconstruct images from arbitrary k-space sampling patterns. The formulation can flexibly incorporate additional image priors such as off-resonance correction and regularization terms that appear in compressed sensing. Several iterative strategies to solve the posed reconstruction problem in both image and k-space domain are presented. These are based on a projection over convex sets (POCS) and a conjugate gradient (CG) algorithms. Phantom and in-vivo studies demonstrate efficient reconstructions from undersampled Cartesian and spiral trajectories. Reconstructions that include off-resonance correction and nonlinear ℓ1-wavelet regularization are also demonstrated. PMID:20665790

Self-Consistent Chaotic Transport in a High-Dimensional Mean-Field Hamiltonian Map Model

DOE PAGES

Martínez-del-Río, D.; del-Castillo-Negrete, D.; Olvera, A.; ...

2015-10-30

We studied the self-consistent chaotic transport in a Hamiltonian mean-field model. This model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of N coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherentmore » structures. Furthermore, numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of the onset of global transport. A turnstile-type transport mechanism that allows transport across instantaneous KAM invariant circles in non-autonomous systems is discussed. As a first step to understand transport, we study a special type of orbits referred to as sequential periodic orbits. Using symmetry properties we show that, through replication, high-dimensional sequential periodic orbits can be generated starting from low-dimensional periodic orbits. We show that sequential periodic orbits in the self-consistent map can be continued from trivial (uncoupled) periodic orbits of standard-like maps using numerical and asymptotic methods. Normal forms are used to describe these orbits and to find the values of the map parameters that guarantee their existence. Numerical simulations are used to verify the prediction from the asymptotic methods.« less

Self-Consistent Chaotic Transport in a High-Dimensional Mean-Field Hamiltonian Map Model

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

Martínez-del-Río, D.; del-Castillo-Negrete, D.; Olvera, A.

We studied the self-consistent chaotic transport in a Hamiltonian mean-field model. This model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of N coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherentmore » structures. Furthermore, numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of the onset of global transport. A turnstile-type transport mechanism that allows transport across instantaneous KAM invariant circles in non-autonomous systems is discussed. As a first step to understand transport, we study a special type of orbits referred to as sequential periodic orbits. Using symmetry properties we show that, through replication, high-dimensional sequential periodic orbits can be generated starting from low-dimensional periodic orbits. We show that sequential periodic orbits in the self-consistent map can be continued from trivial (uncoupled) periodic orbits of standard-like maps using numerical and asymptotic methods. Normal forms are used to describe these orbits and to find the values of the map parameters that guarantee their existence. Numerical simulations are used to verify the prediction from the asymptotic methods.« less

A self-consistency check for unitary propagation of Hawking quanta

NASA Astrophysics Data System (ADS)

Baker, Daniel; Kodwani, Darsh; Pen, Ue-Li; Yang, I.-Sheng

2017-11-01

The black hole information paradox presumes that quantum field theory in curved space-time can provide unitary propagation from a near-horizon mode to an asymptotic Hawking quantum. Instead of invoking conjectural quantum-gravity effects to modify such an assumption, we propose a self-consistency check. We establish an analogy to Feynman’s analysis of a double-slit experiment. Feynman showed that unitary propagation of the interfering particles, namely ignoring the entanglement with the double-slit, becomes an arbitrarily reliable assumption when the screen upon which the interference pattern is projected is infinitely far away. We argue for an analogous self-consistency check for quantum field theory in curved space-time. We apply it to the propagation of Hawking quanta and test whether ignoring the entanglement with the geometry also becomes arbitrarily reliable in the limit of a large black hole. We present curious results to suggest a negative answer, and we discuss how this loss of naive unitarity in QFT might be related to a solution of the paradox based on the soft-hair-memory effect.

Functional level-set derivative for a polymer self consistent field theory Hamiltonian

NASA Astrophysics Data System (ADS)

Ouaknin, Gaddiel; Laachi, Nabil; Bochkov, Daniil; Delaney, Kris; Fredrickson, Glenn H.; Gibou, Frederic

2017-09-01

We derive functional level-set derivatives for the Hamiltonian arising in self-consistent field theory, which are required to solve free boundary problems in the self-assembly of polymeric systems such as block copolymer melts. In particular, we consider Dirichlet, Neumann and Robin boundary conditions. We provide numerical examples that illustrate how these shape derivatives can be used to find equilibrium and metastable structures of block copolymer melts with a free surface in both two and three spatial dimensions.

Self-consistent Model of Magnetospheric Electric Field, RC and EMIC Waves

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.

2007-01-01

Electromagnetic ion cyclotron (EMIC) waves are an important magnetospheric emission, which is excited near the magnetic equator with frequencies below the proton gyro-frequency. The source of bee energy for wave growth is provided by temperature anisotropy of ring current (RC) ions, which develops naturally during inward convection from the plasma sheet These waves strongly affect the dynamic s of resonant RC ions, thermal electrons and ions, and the outer radiation belt relativistic electrons, leading to non-adiabatic particle heating and/or pitch-angle scattering and loss to the atmosphere. The rate of ion and electron scattering/heating is strongly controlled by the Wave power spectral and spatial distributions, but unfortunately, the currently available observational information regarding EMIC wave power spectral density is poor. So combinations of reliable data and theoretical models should be utilized in order to obtain the power spectral density of EMIC waves over the entire magnetosphere throughout the different storm phases. In this study, we present the simulation results, which are based on two coupled RC models that our group has developed. The first model deals with the large-scale magnetosphere-ionosphere electrodynamic coupling, and provides a self-consistent description of RC ions/electrons and the magnetospheric electric field. The second model is based on a coupled system of two kinetic equations, one equation describes the RC ion dynamics and another equation describes the power spectral density evolution of EMIC waves, and self-consistently treats a micro-scale electrodynamic coupling of RC and EMIC waves. So far, these two models have been applied independently. However, the large-scale magnetosphere-ionosphere electrodynamics controls the convective patterns of both the RC ions and plasmasphere altering conditions for EMIC wave-particle interaction. In turn, the wave induced RC precipitation Changes the local field-aligned current

Trends in space activities in 2014: The significance of the space activities of governments

NASA Astrophysics Data System (ADS)

Paikowsky, Deganit; Baram, Gil; Ben-Israel, Isaac

2016-01-01

This article addresses the principal events of 2014 in the field of space activities, and extrapolates from them the primary trends that can be identified in governmental space activities. In 2014, global space activities centered on two vectors. The first was geopolitical, and the second relates to the matrix between increasing commercial space activities and traditional governmental space activities. In light of these two vectors, the article outlines and analyzes trends of space exploration, human spaceflights, industry and technology, cooperation versus self-reliance, and space security and sustainability. It also reviews the space activities of the leading space-faring nations.

A stochastically forced time delay solar dynamo model: Self-consistent recovery from a maunder-like grand minimum necessitates a mean-field alpha effect

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

Hazra, Soumitra; Nandy, Dibyendu; Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in

Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspotmore » cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.« less

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.

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

DOE PAGES

Banerjee, Amartya S.; Suryanarayana, Phanish; Pask, John E.

2016-01-21

Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure problems. In this work, we propose a simple generalization of DIIS in which Pulay extrapolation is performed at periodic intervals rather than on every self-consistent field iteration, and linear mixing is performed on all other iterations. Lastly, we demonstrate through numerical tests on a wide variety of materials systems in the framework of density functional theory that the proposed generalization of Pulay's method significantly improves its robustness and efficiency.

Self-consistent analysis of radiation and relativistic electron beam dynamics in a helical wiggler using Lienard-Wiechert fields

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

Tecimer, M.; Elias, L.R.

1995-12-31

Lienard-Wiechert (LW) fields, which are exact solutions of the Wave Equation for a point charge in free space, are employed to formulate a self-consistent treatment of the electron beam dynamics and the evolution of the generated radiation in long undulators. In a relativistic electron beam the internal forces leading to the interaction of the electrons with each other can be computed by means of retarded LW fields. The resulting electron beam dynamics enables us to obtain three dimensional radiation fields starting from an initial incoherent spontaneous emission, without introducing a seed wave at start-up. Based on the formalism employed here,more » both the evolution of the multi-bucket electron phase space dynamics in the beam body as well as edges and the relative slippage of the radiation with respect to the electrons in the considered short bunch are naturally embedded into the simulation model. In this paper, we present electromagnetic radiation studies, including multi-bucket electron phase dynamics and angular distribution of radiation in the time and frequency domain produced by a relativistic short electron beam bunch interacting with a circularly polarized magnetic undulator.« less

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

Electron acceleration in combined intense laser fields and self-consistent quasistatic fields in plasma

NASA Astrophysics Data System (ADS)

Qiao, Bin; He, X. T.; Zhu, Shao-ping; Zheng, C. Y.

2005-08-01

The acceleration of plasma electron in intense laser-plasma interaction is investigated analytically and numerically, where the conjunct effect of laser fields and self-consistent spontaneous fields (including quasistatic electric field Esl, azimuthal quasistatic magnetic field Bsθ and the axial one Bsz) is completely considered for the first time. An analytical relativistic electron fluid model using test-particle method has been developed to give an explicit analysis about the effects of each quasistatic fields. The ponderomotive accelerating and scattering effects on electrons are partly offset by Esl, furthermore, Bsθ pinches and Bsz collimates electrons along the laser axis. The dependences of energy gain and scattering angle of electron on its initial radial position, plasma density, and laser intensity are, respectively, studied. The qualities of the relativistic electron beam (REB), such as energy spread, beam divergence, and emitting (scattering) angle, generated by both circularly polarized (CP) and linearly polarized (LP) lasers are studied. Results show CP laser is of clear advantage comparing to LP laser for it can generate a better REB in collimation and stabilization.

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.

A New Self-Consistent Field Model of Polymer/Nanoparticle Mixture

NASA Astrophysics Data System (ADS)

Chen, Kang; Li, Hui-Shu; Zhang, Bo-Kai; Li, Jian; Tian, Wen-De

2016-02-01

Field-theoretical method is efficient in predicting assembling structures of polymeric systems. However, it’s challenging to generalize this method to study the polymer/nanoparticle mixture due to its multi-scale nature. Here, we develop a new field-based model which unifies the nanoparticle description with the polymer field within the self-consistent field theory. Instead of being “ensemble-averaged” continuous distribution, the particle density in the final morphology can represent individual particles located at preferred positions. The discreteness of particle density allows our model to properly address the polymer-particle interface and the excluded-volume interaction. We use this model to study the simplest system of nanoparticles immersed in the dense homopolymer solution. The flexibility of tuning the interfacial details allows our model to capture the rich phenomena such as bridging aggregation and depletion attraction. Insights are obtained on the enthalpic and/or entropic origin of the structural variation due to the competition between depletion and interfacial interaction. This approach is readily extendable to the study of more complex polymer-based nanocomposites or biology-related systems, such as dendrimer/drug encapsulation and membrane/particle assembly.

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.

Self consistent field theory of virus assembly

NASA Astrophysics Data System (ADS)

Li, Siyu; Orland, Henri; Zandi, Roya

2018-04-01

The ground state dominance approximation (GSDA) has been extensively used to study the assembly of viral shells. In this work we employ the self-consistent field theory (SCFT) to investigate the adsorption of RNA onto positively charged spherical viral shells and examine the conditions when GSDA does not apply and SCFT has to be used to obtain a reliable solution. We find that there are two regimes in which GSDA does work. First, when the genomic RNA length is long enough compared to the capsid radius, and second, when the interaction between the genome and capsid is so strong that the genome is basically localized next to the wall. We find that for the case in which RNA is more or less distributed uniformly in the shell, regardless of the length of RNA, GSDA is not a good approximation. We observe that as the polymer-shell interaction becomes stronger, the energy gap between the ground state and first excited state increases and thus GSDA becomes a better approximation. We also present our results corresponding to the genome persistence length obtained through the tangent-tangent correlation length and show that it is zero in case of GSDA but is equal to the inverse of the energy gap when using SCFT.

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.

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory.

PubMed

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

2018-02-13

In multiconfiguration pair-density functional theory (MC-PDFT), multiconfiguration self-consistent-field calculations and on-top density functionals are combined to describe both static and dynamic correlation. Here, we investigate how the MC-PDFT total energy and its components depend on the active space choice in the case of the H 2 and N 2 molecules. The active space dependence of the on-top pair density, the total density, the ratio of on-top pair density to half the square of the electron density, and the satisfaction of the virial theorem are also explored. We find that the density and on-top pair density do not change significantly with changes in the active space. However, the on-top ratio does change significantly with respect to active space change, and this affects the on-top energy. This study provides a foundation for designing on-top density functionals and automatizing the active space choice in MC-PDFT.

Self-Consistent Field Theory of Gaussian Ring Polymers

NASA Astrophysics Data System (ADS)

Kim, Jaeup; Yang, Yong-Biao; Lee, Won Bo

2012-02-01

Ring polymers, being free from chain ends, have fundamental importance in understanding the polymer statics and dynamics which are strongly influenced by the chain end effects. At a glance, their theoretical treatment may not seem particularly difficult, but the absence of chain ends and the topological constraints make the problem non-trivial, which results in limited success in the analytical or semi-analytical formulation of ring polymer theory. Here, I present a self-consistent field theory (SCFT) formalism of Gaussian (topologically unconstrained) ring polymers for the first time. The resulting static property of homogeneous and inhomogeneous ring polymers are compared with the random phase approximation (RPA) results. The critical point for ring homopolymer system is exactly the same as the linear polymer case, χN = 2, since a critical point does not depend on local structures of polymers. The critical point for ring diblock copolymer melts is χN 17.795, which is approximately 1.7 times of that of linear diblock copolymer melts, χN 10.495. The difference is due to the ring structure constraint.

Higher groupoid bundles, higher spaces, and self-dual tensor field equations

NASA Astrophysics Data System (ADS)

Jurčo, Branislav; Sämann, Christian; Wolf, Martin

2016-08-01

We develop a description of higher gauge theory with higher groupoids as gauge structure from first principles. This approach captures ordinary gauge theories and gauged sigma models as well as their categorifications on a very general class of (higher) spaces comprising presentable differentiable stacks, as e.g. orbifolds. We start off with a self-contained review on simplicial sets as models of $(\\infty,1)$-categories. We then discuss principal bundles in terms of simplicial maps and their homotopies. We explain in detail a differentiation procedure, suggested by Severa, that maps higher groupoids to $L_\\infty$-algebroids. Generalising this procedure, we define connections for higher groupoid bundles. As an application, we obtain six-dimensional superconformal field theories via a Penrose-Ward transform of higher groupoid bundles over a twistor space. This construction reduces the search for non-Abelian self-dual tensor field equations in six dimensions to a search for the appropriate (higher) gauge structure. The treatment aims to be accessible to theoretical physicists.

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

NASA Astrophysics Data System (ADS)

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

1997-02-01

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

Self-consistent multidimensional electron kinetic model for inductively coupled plasma sources

NASA Astrophysics Data System (ADS)

Dai, Fa Foster

Inductively coupled plasma (ICP) sources have received increasing interest in microelectronics fabrication and lighting industry. In 2-D configuration space (r, z) and 2-D velocity domain (νθ,νz), a self- consistent electron kinetic analytic model is developed for various ICP sources. The electromagnetic (EM) model is established based on modal analysis, while the kinetic analysis gives the perturbed Maxwellian distribution of electrons by solving Boltzmann-Vlasov equation. The self- consistent algorithm combines the EM model and the kinetic analysis by updating their results consistently until the solution converges. The closed-form solutions in the analytical model provide rigorous and fast computing for the EM fields and the electron kinetic behavior. The kinetic analysis shows that the RF energy in an ICP source is extracted by a collisionless dissipation mechanism, if the electron thermovelocity is close to the RF phase velocities. A criterion for collisionless damping is thus given based on the analytic solutions. To achieve uniformly distributed plasma for plasma processing, we propose a novel discharge structure with both planar and vertical coil excitations. The theoretical results demonstrate improved uniformity for the excited azimuthal E-field in the chamber. Non-monotonic spatial decay in electric field and space current distributions was recently observed in weakly- collisional plasmas. The anomalous skin effect is found to be responsible for this phenomenon. The proposed model successfully models the non-monotonic spatial decay effect and achieves good agreements with the measurements for different applied RF powers. The proposed analytical model is compared with other theoretical models and different experimental measurements. The developed model is also applied to two kinds of ICP discharges used for electrodeless light sources. One structure uses a vertical internal coil antenna to excite plasmas and another has a metal shield to prevent the

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

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.

Self-consistent Simulation of Microparticle and Ion Wakefield Configuration

NASA Astrophysics Data System (ADS)

Sanford, Dustin; Brooks, Beau; Ellis, Naoki; Matthews, Lorin; Hyde, Truell

2017-10-01

In a complex plasma, positively charged ions often have a directed flow with respect to the negatively charged dust grains. The resulting interaction between the dust and the flowing plasma creates an ion wakefield downstream from the dust particles, with the resulting positive space region modifying the interaction between the grains and contributing to the observed dynamics and equilibrium structure of the system. Here we present a proof of concept method that uses a molecular dynamics simulation to model the ion wakefield allowing the dynamics of the dust particles to be determined self-consistently. The trajectory of each ion is calculated including the forces from all other ions, which are treated as ``Yukawa particles'' and shielded from thermal electrons and the forces of the charged dust particles. Both the dust grain charge and the wakefield structure are also self-consistently determined for various particle configurations. The resultant wakefield potentials are then used to provide dynamic simulations of dust particle pairs. These results will be employed to analyze the formation and dynamics of field-aligned chains in CASPER's PK4 experiment onboard the International Space Station, allowing examination of extended dust chains without the masking force of gravity. This work was supported by the National Science Foundation under Grants PHY-1414523 and PHY-1740203.

Self-consistent field theory of polymer-ionic molecule complexation.

PubMed

Nakamura, Issei; Shi, An-Chang

2010-05-21

A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.

Self-Consistent Model of Magnetospheric Electric Field, Ring Current, Plasmasphere, and Electromagnetic Ion Cyclotron Waves: Initial Results

NASA Technical Reports Server (NTRS)

Gamayunov, K. V.; Khazanov, G. V.; Liemohn, M. W.; Fok, M.-C.; Ridley, A. J.

2009-01-01

Further development of our self-consistent model of interacting ring current (RC) ions and electromagnetic ion cyclotron (EMIC) waves is presented. This model incorporates large scale magnetosphere-ionosphere coupling and treats self-consistently not only EMIC waves and RC ions, but also the magnetospheric electric field, RC, and plasmasphere. Initial simulations indicate that the region beyond geostationary orbit should be included in the simulation of the magnetosphere-ionosphere coupling. Additionally, a self-consistent description, based on first principles, of the ionospheric conductance is required. These initial simulations further show that in order to model the EMIC wave distribution and wave spectral properties accurately, the plasmasphere should also be simulated self-consistently, since its fine structure requires as much care as that of the RC. Finally, an effect of the finite time needed to reestablish a new potential pattern throughout the ionosphere and to communicate between the ionosphere and the equatorial magnetosphere cannot be ignored.

Fourier transform-based scattering-rate method for self-consistent simulations of carrier transport in semiconductor heterostructures

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

Schrottke, L., E-mail: lutz@pdi-berlin.de; Lü, X.; Grahn, H. T.

We present a self-consistent model for carrier transport in periodic semiconductor heterostructures completely formulated in the Fourier domain. In addition to the Hamiltonian for the layer system, all expressions for the scattering rates, the applied electric field, and the carrier distribution are treated in reciprocal space. In particular, for slowly converging cases of the self-consistent solution of the Schrödinger and Poisson equations, numerous transformations between real and reciprocal space during the iterations can be avoided by using the presented method, which results in a significant reduction of computation time. Therefore, it is a promising tool for the simulation and efficientmore » design of complex heterostructures such as terahertz quantum-cascade lasers.« less

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.

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.

Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices.

PubMed

Greenman, Loren; Mazziotti, David A

2009-05-14

Using the active-space two-electron reduced density matrix (2-RDM) method, which scales polynomially with the size of the active space [G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008)], we were able to use active spaces as large as 24 electrons in 24 orbitals in computing the ground-state energies and properties of highly multireferenced arynes. Because the conventional complete-active-space self-consistent-field (CASSCF) method scales exponentially with the size of the active space, its application to arynes was mainly limited to active spaces of 12 electrons in 12 orbitals. For these smaller active spaces the active-space 2-RDM method accurately reproduces the results of CASSCF. However, we show that the larger active spaces are necessary for describing changes in energies and properties with aryne chain length such as the emergence of polyradical character. Furthermore, the addition of further electron correlation by multireference perturbation theory is demonstrated to be inadequate for removing the limitations of the smaller active spaces.

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

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.

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 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.

A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.

Individualized Instruction in Science, Time-Space-Matter, Self-Directed Activities.

ERIC Educational Resources Information Center

Kuczma, R. M.

As a supplement to Learning Activity Packages (LAP) on the time-space-matter subject, details are presented for self-directed activities. Major descriptions are given on the background of LAP characteristics, metric system, profile graph construction, spectroscope operation, radiant energy measurement, sunspot effects, density determination,…

Individualized Instruction in Science, Earth-Space Project, Self-Directed Activities.

ERIC Educational Resources Information Center

Kuczma, R. M.

As a supplement to Learning Activity Packages (LAP) of the earth-space project, this manual presents self-directed activities especially designed for individualized instruction. Besides an introduction to LAP characteristics, sets of instructions are given in connection with the metric system, the earth's dimensions, indirect evidence for atomic…

Dynamic Self-Consistent Field Theories for Polymer Blends and Block Copolymers

NASA Astrophysics Data System (ADS)

Kawakatsu, Toshihiro

Understanding the behavior of the phase separated domain structures and rheological properties of multi-component polymeric systems require detailed information on the dynamics of domains and that of conformations of constituent polymer chains. Self-consistent field (SCF) theory is a useful tool to treat such a problem because the conformation entropy of polymer chains in inhomogeneous systems can be evaluated quantitatively using this theory. However, when we turn our attention to the dynamic properties in a non-equilibrium state, the basic assumption of the SCF theory, i.e. the assumption of equilibrium chain conformation, breaks down. In order to avoid such a difficulty, dynamic SCF theories were developed. In this chapter, we give a brief review of the recent developments of dynamic SCF theories, and discuss where the cutting-edge of this theory is.

Self-consistent hybrid functionals for solids: a fully-automated implementation

NASA Astrophysics Data System (ADS)

Erba, A.

2017-08-01

A fully-automated algorithm for the determination of the system-specific optimal fraction of exact exchange in self-consistent hybrid functionals of the density-functional-theory is illustrated, as implemented into the public Crystal program. The exchange fraction of this new class of functionals is self-consistently updated proportionally to the inverse of the dielectric response of the system within an iterative procedure (Skone et al 2014 Phys. Rev. B 89, 195112). Each iteration of the present scheme, in turn, implies convergence of a self-consistent-field (SCF) and a coupled-perturbed-Hartree-Fock/Kohn-Sham (CPHF/KS) procedure. The present implementation, beside improving the user-friendliness of self-consistent hybrids, exploits the unperturbed and electric-field perturbed density matrices from previous iterations as guesses for subsequent SCF and CPHF/KS iterations, which is documented to reduce the overall computational cost of the whole process by a factor of 2.

MCSCF wave functions for excited states of polar molecules - Application to BeO. [Multi-Configuration Self-Consistent Field

NASA Technical Reports Server (NTRS)

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

1980-01-01

A previously reported multi-configuration self-consistent field (MCSCF) algorithm based on the generalized Brillouin theorem is extended in order to treat the excited states of polar molecules. In particular, the algorithm takes into account the proper treatment of nonorthogonality in the space of single excitations and invokes, when necessary, a constrained optimization procedure to prevent the variational collapse of excited states. In addition, a configuration selection scheme (suitable for use in conjunction with extended configuration interaction methods) is proposed for the MCSCF procedure. The algorithm is used to study the low-lying singlet states of BeO, a system which has not previously been studied using an MCSCF procedure. MCSCF wave functions are obtained for three 1 Sigma + and two 1 Pi states. The 1 Sigma + results are juxtaposed with comparable results for MgO in order to assess the generality of the description presented here.

First and second energy derivative analyses for open-shell self-consistent field wavefunctions

NASA Astrophysics Data System (ADS)

Yamaguchi, Yukio; Schaefer, Henry F., III; Frenking, Gernot

A study of first and second derivatives of the orbital, electronic, nuclear and total energies for the self-consistent field (SCF) wavefunction has been applied to general open-shell SCF systems. The diagonal elements of the Lagrangian matrix for the general open-shell SCF wavefunction are adapted as the 'oŕbital' energies. The first and second derivatives of the orbital energies in terms of the normal coordinates are determined via the finite difference method, while those of the electronic, nuclear and total energies are obtained by analytical techniques. Using three low lying states of the CH2 and H2CO molecules as examples, it is demonstrated that the derivatives of the SCF energetic quantities with respect to the normal coordinates provide useful chemical information concerning the respective molecular structures and reactivities. The conventional concept of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been extended to the molecular vibrational motion, and the terminology of vibrationally active MOs (va-MOs), va-HOMO and va-LUMO has been introduced for each normal coordinate. The energy derivative analysis method may be used as a powerful semi-quantitative modelin understanding and interpreting various chemical phenomena.

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.

Towards a Self-Consistent Simulation Capability of Catastrophic Solar Energetic Particle Events

NASA Astrophysics Data System (ADS)

Sokolov, I.; Gombosi, T. I.; Bindi, V.; Borovikov, D.; Kota, J.; Giacalone, J.

2016-12-01

Space weather refers to variations in the space environment that can affect technologies or endanger human life and health. Solar energetic particle (SEP) events can affect communications and airline safety. Satellites are affected by radiation damage to electronics and to components that produce power and provide images. Sun and star sensors are blinded during large SEP events. Protons of ≳30 MeV penetrate spacesuits and spacecraft walls. Events, like that of August 4, 1972, would have been fatal to moon-walking astronauts. Catastrophic events typically are characterized by hard particle energy spectra potentially containing large fluxes of hundreds of MeV-GeV type particles. These super-energetic particles can penetrate even into the "safest" areas of spacecraft and produce induced radioactivity. We describe several technologies which are to be combined into a physics-based, self consistent model to understand and forecast the origin and evolution of SEP events: The Alfvén Wave Solar-wind Model (AWSoM) simulates the chromosphere-to-Earth system using separate electron and ion temperatures and separate parallel and perpendicular temperatures. It solves the energy equations including thermal conduction and coronal heating by Alfvén wave turbulence. It uses adaptive mesh refinement (AMR), which allows us to cover a broad range of spacial scales. The Eruptive Event Generator using the Gibson-Low flux-rope model (EEGGL) allows the user to select an active region on the sun, select the polarity inversion line where the eruption is observed, and insert a Gibson-Low flux-rope to produce eruption. The Multiple-Field-Lines-Advection Model for Particle Acceleration (M-FLAMPA) solves the particle transport equation along a multitude of interplanetary magnetic field lines originating from the Sun, using time-dependent parameters for the shock and magnetic field obtained from the MHD simulation. It includes a self-consistent coupling of Alfvén wave turbulence to the SEPs

Self-consistency in Bicultural Persons: Dialectical Self-beliefs Mediate the Relation between Identity Integration and Self-consistency

PubMed Central

Zhang, Rui; Noels, Kimberly A.; Lalonde, Richard N.; Salas, S. J.

2017-01-01

Prior research differentiates dialectical (e.g., East Asian) from non-dialectical cultures (e.g., North American and Latino) and attributes cultural differences in self-concept consistency to naïve dialecticism. In this research, we explored the effects of managing two cultural identities on consistency within the bicultural self-concept via the role of dialectical beliefs. Because the challenge of integrating more than one culture within the self is common to biculturals of various heritage backgrounds, the effects of bicultural identity integration should not depend on whether the heritage culture is dialectical or not. In four studies across diverse groups of bicultural Canadians, we showed that having an integrated bicultural identity was associated with being more consistent across roles (Studies 1–3) and making less ambiguous self-evaluations (Study 4). Furthermore, dialectical self-beliefs mediated the effect of bicultural identity integration on self-consistency (Studies 2–4). Finally, Latino biculturals reported being more consistent across roles than did East Asian biculturals (Study 2), revealing the ethnic heritage difference between the two groups. We conclude that both the content of heritage culture and the process of integrating cultural identities influence the extent of self-consistency among biculturals. Thus, consistency within the bicultural self-concept can be understood, in part, to be a unique psychological product of bicultural experience. PMID:28326052

Self-consistency in Bicultural Persons: Dialectical Self-beliefs Mediate the Relation between Identity Integration and Self-consistency.

PubMed

Zhang, Rui; Noels, Kimberly A; Lalonde, Richard N; Salas, S J

2017-01-01

Prior research differentiates dialectical (e.g., East Asian) from non-dialectical cultures (e.g., North American and Latino) and attributes cultural differences in self-concept consistency to naïve dialecticism. In this research, we explored the effects of managing two cultural identities on consistency within the bicultural self-concept via the role of dialectical beliefs. Because the challenge of integrating more than one culture within the self is common to biculturals of various heritage backgrounds, the effects of bicultural identity integration should not depend on whether the heritage culture is dialectical or not. In four studies across diverse groups of bicultural Canadians, we showed that having an integrated bicultural identity was associated with being more consistent across roles (Studies 1-3) and making less ambiguous self-evaluations (Study 4). Furthermore, dialectical self-beliefs mediated the effect of bicultural identity integration on self-consistency (Studies 2-4). Finally, Latino biculturals reported being more consistent across roles than did East Asian biculturals (Study 2), revealing the ethnic heritage difference between the two groups. We conclude that both the content of heritage culture and the process of integrating cultural identities influence the extent of self-consistency among biculturals. Thus, consistency within the bicultural self-concept can be understood, in part, to be a unique psychological product of bicultural experience.

Non-orthogonal internally contracted multi-configurational perturbation theory (NICPT): Dynamic electron correlation for large, compact active spaces

NASA Astrophysics Data System (ADS)

Kähler, Sven; Olsen, Jeppe

2017-11-01

A computational method is presented for systems that require high-level treatments of static and dynamic electron correlation but cannot be treated using conventional complete active space self-consistent field-based methods due to the required size of the active space. Our method introduces an efficient algorithm for perturbative dynamic correlation corrections for compact non-orthogonal MCSCF calculations. In the algorithm, biorthonormal expansions of orbitals and CI-wave functions are used to reduce the scaling of the performance determining step from quadratic to linear in the number of configurations. We describe a hierarchy of configuration spaces that can be chosen for the active space. Potential curves for the nitrogen molecule and the chromium dimer are compared for different configuration spaces. Already the most compact spaces yield qualitatively correct potentials that with increasing size of configuration spaces systematically approach complete active space results.

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.

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).

Self-consistent quasi-static parallel electric field associated with substorm growth phase

NASA Astrophysics Data System (ADS)

Le Contel, O.; Pellat, R.; Roux, A.

2000-06-01

A new approach is proposed to calculate the self-consistent parallel electric field associated with the response of a plasma to quasi-static electromagnetic perturbations (ωself-consistently the radial transport of particles during the substorm growth phase. LC00 used an expansion in the small parameter Te/Ti (Te/Ti is typically 0.1 to 0.2 in the plasma sheet) to solve the quasi-neutrality condition (QNC). To the lowest order in Te/Ti<1, they found that the QNC implies (1) the existence of a global electrostatic potential Φ0 which strongly modifies the perpendicular transport of the plasma and (2) the parallel electric field vanishes. In the present study, we solve the QNC to the next order in Te/Ti and show that a field-aligned potential drop proportional to Te/Ti does develop. We compute explicitly this potential drop in the case of the substorm growth phase modeled as in LC00. This potential drop has been calculated analytically for two regimes of parameters, ωd<ω and ωd>ω (ωd being the bounce averaged magnetic drift frequency equal to kyvd, where ky is the wave number in the y direction and vd the bounce averaged magnetic drift velocity). The first regime (ωd<ω) corresponds to small particle

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients

DOE PAGES

Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

2015-08-06

This study describes variational energy expressions and analytical excited state energy gradients for time-dependent self-consistent field methods with polarizable solvent effects. Linear response, vertical excitation, and state-specific solventmodels are examined. Enforcing a variational ground stateenergy expression in the state-specific model is found to reduce it to the vertical excitation model. Variational excited state energy expressions are then provided for the linear response and vertical excitation models and analytical gradients are formulated. Using semiempiricalmodel chemistry, the variational expressions are verified by numerical and analytical differentiation with respect to a static external electric field. Lastly, analytical gradients are further tested by performingmore » microcanonical excited state molecular dynamics with p-nitroaniline.« less

The ideas behind self-consistent expansion

NASA Astrophysics Data System (ADS)

Schwartz, Moshe; Katzav, Eytan

2008-04-01

In recent years we have witnessed a growing interest in various non-equilibrium systems described in terms of stochastic nonlinear field theories. In some of those systems, like KPZ and related models, the interesting behavior is in the strong coupling regime, which is inaccessible by traditional perturbative treatments such as dynamical renormalization group (DRG). A useful tool in the study of such systems is the self-consistent expansion (SCE), which might be said to generate its own 'small parameter'. The self-consistent expansion (SCE) has the advantage that its structure is just that of a regular expansion, the only difference is that the simple system around which the expansion is performed is adjustable. The purpose of this paper is to present the method in a simple and understandable way that hopefully will make it accessible to a wider public working on non-equilibrium statistical physics.

Self-quartic interaction for a scalar field in an extended DFR noncommutative space-time

NASA Astrophysics Data System (ADS)

Abreu, Everton M. C.; Neves, M. J.

2014-07-01

The framework of Dopliche-Fredenhagen-Roberts (DFR) for a noncommutative (NC) space-time is considered as an alternative approach to study the NC space-time of the early Universe. Concerning this formalism, the NC constant parameter, θ, is promoted to coordinate of the space-time and consequently we can describe a field theory in a space-time with extra-dimensions. We will see that there is a canonical momentum associated with this new coordinate in which the effects of a new physics can emerge in the propagation of the fields along the extra-dimensions. The Fourier space of this framework is automatically extended by the addition of the new momenta components. The main concept that we would like to emphasize from the outset is that the formalism demonstrated here will not be constructed by introducing a NC parameter in the system, as usual. It will be generated naturally from an already NC space. We will review that when the components of the new momentum are zero, the (extended) DFR approach is reduced to the usual (canonical) NC case, in which θ is an antisymmetric constant matrix. In this work we will study a scalar field action with self-quartic interaction ϕ4⋆ defined in the DFR NC space-time. We will obtain the Feynman rules in the Fourier space for the scalar propagator and vertex of the model. With these rules we are able to build the radiative corrections to one loop order of the model propagator. The consequences of the NC scale, as well as the propagation of the field in extra-dimensions, will be analyzed in the ultraviolet divergences scenario. We will investigate about the actual possibility that this kμν conjugate momentum has the property of healing the combination of IR/UV divergences that emerges in this recently new NC spacetime quantum field theory.

Self-consistent Bulge/Disk/Halo Galaxy Dynamical Modeling Using Integral Field Kinematics

NASA Astrophysics Data System (ADS)

Taranu, D. S.; Obreschkow, D.; Dubinski, J. J.; Fogarty, L. M. R.; van de Sande, J.; Catinella, B.; Cortese, L.; Moffett, A.; Robotham, A. S. G.; Allen, J. T.; Bland-Hawthorn, J.; Bryant, J. J.; Colless, M.; Croom, S. M.; D'Eugenio, F.; Davies, R. L.; Drinkwater, M. J.; Driver, S. P.; Goodwin, M.; Konstantopoulos, I. S.; Lawrence, J. S.; López-Sánchez, Á. R.; Lorente, N. P. F.; Medling, A. M.; Mould, J. R.; Owers, M. S.; Power, C.; Richards, S. N.; Tonini, C.

2017-11-01

We introduce a method for modeling disk galaxies designed to take full advantage of data from integral field spectroscopy (IFS). The method fits equilibrium models to simultaneously reproduce the surface brightness, rotation, and velocity dispersion profiles of a galaxy. The models are fully self-consistent 6D distribution functions for a galaxy with a Sérsic profile stellar bulge, exponential disk, and parametric dark-matter halo, generated by an updated version of GalactICS. By creating realistic flux-weighted maps of the kinematic moments (flux, mean velocity, and dispersion), we simultaneously fit photometric and spectroscopic data using both maximum-likelihood and Bayesian (MCMC) techniques. We apply the method to a GAMA spiral galaxy (G79635) with kinematics from the SAMI Galaxy Survey and deep g- and r-band photometry from the VST-KiDS survey, comparing parameter constraints with those from traditional 2D bulge-disk decomposition. Our method returns broadly consistent results for shared parameters while constraining the mass-to-light ratios of stellar components and reproducing the H I-inferred circular velocity well beyond the limits of the SAMI data. Although the method is tailored for fitting integral field kinematic data, it can use other dynamical constraints like central fiber dispersions and H I circular velocities, and is well-suited for modeling galaxies with a combination of deep imaging and H I and/or optical spectra (resolved or otherwise). Our implementation (MagRite) is computationally efficient and can generate well-resolved models and kinematic maps in under a minute on modern processors.

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.

Adapting Poisson-Boltzmann to the self-consistent mean field theory: Application to protein side-chain modeling

NASA Astrophysics Data System (ADS)

Koehl, Patrice; Orland, Henri; Delarue, Marc

2011-08-01

We present an extension of the self-consistent mean field theory for protein side-chain modeling in which solvation effects are included based on the Poisson-Boltzmann (PB) theory. In this approach, the protein is represented with multiple copies of its side chains. Each copy is assigned a weight that is refined iteratively based on the mean field energy generated by the rest of the protein, until self-consistency is reached. At each cycle, the variational free energy of the multi-copy system is computed; this free energy includes the internal energy of the protein that accounts for vdW and electrostatics interactions and a solvation free energy term that is computed using the PB equation. The method converges in only a few cycles and takes only minutes of central processing unit time on a commodity personal computer. The predicted conformation of each residue is then set to be its copy with the highest weight after convergence. We have tested this method on a database of hundred highly refined NMR structures to circumvent the problems of crystal packing inherent to x-ray structures. The use of the PB-derived solvation free energy significantly improves prediction accuracy for surface side chains. For example, the prediction accuracies for χ1 for surface cysteine, serine, and threonine residues improve from 68%, 35%, and 43% to 80%, 53%, and 57%, respectively. A comparison with other side-chain prediction algorithms demonstrates that our approach is consistently better in predicting the conformations of exposed side chains.

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.

Discontinuities-free complete-active-space state–specific multi–reference coupled cluster theory for describing bond stretching and dissociation

DOE PAGES

Zaporozhets, Irina A.; Ivanov, Vladimir V.; Lyakh, Dmitry I.; ...

2015-07-13

The earlier proposed multi-reference state-specific coupled-cluster theory with the complete active space reference suffered from a problem of energy discontinuities when the formal reference state was changing in the calculation of the potential energy curve (PEC). A simple remedy to the discontinuity problem is found and is presented in this work. It involves using natural complete active space self-consistent field active orbitals in the complete active space coupled-cluster calculations. As a result, the approach gives smooth PECs for different types of dissociation problems, as illustrated in the calculations of the dissociation of the single bond in the hydrogen fluorine moleculemore » and of the symmetric double-bond dissociation in the water molecule.« less

Aggregate morphologies of amphiphilic ABC triblock copolymer in dilute solution using self-consistent field theory.

PubMed

Wang, Rong; Tang, Ping; Qiu, Feng; Yang, Yuliang

2005-09-15

The complex microstructures of amphiphilic ABC linear triblock copolymers in which one of the end blocks is relatively short and hydrophilic, and the other two blocks B and C are hydrophobic in a dilute solution, have been investigated by the real-space implementation of self-consistent field theory (SCFT) in two dimensions (2D). In contrast to diblock copolymers in solution, the aggregation of triblock copolymers are more complicated due to the presence of the second hydrophobic blocks and, hence, big ranges of parameter space controlling the morphology. By tailoring the hydrophobic degree and its difference between the blocks B and C, the various shapes of vesicles, circlelike and linelike micelles possibly corresponding to spherelike, and rodlike micelles in 3D, and especially, peanutlike micelles not found in diblock copolymers are observed. The transition from vesicles to circlelike micelles occurs with increasing the hydrophobicity of the blocks B and C, while the transition from circlelike micelles to linelike micelles or from the mixture of micelles and vesicles to the long linelike micelles takes place when the repulsive interaction of the end hydrophobic block C is stronger than that of the middle hydrophobic block B. Furthermore, it is favorable for dispersion of the block copolymer in the solvent into aggregates when the repulsion of the solvent to the end hydrophobic block is larger than that of the solvent to the middle hydrophobic block. Especially when the bulk block copolymers are in a weak segregation regime, the competition between the microphase separation and macrophase separation exists and the large compound micelle-like aggregates are found due to the macrophase separation with increasing the hydrophobic degree of blocks B and C, which is absent in diblock copolymer solution. The simulation results successfully reproduce the existing experimental ones.

Active matter beyond mean-field: ring-kinetic theory for self-propelled particles.

PubMed

Chou, Yen-Liang; Ihle, Thomas

2015-02-01

Recently, Hanke et al. [Phys. Rev. E 88, 052309 (2013)] showed that mean-field kinetic theory fails to describe collective motion in soft active colloids and that correlations must not be neglected. Correlation effects are also expected to be essential in systems of biofilaments driven by molecular motors and in swarms of midges. To obtain correlations in an active matter system from first principles, we derive a ring-kinetic theory for Vicsek-style models of self-propelled agents from the exact N-particle evolution equation in phase space. The theory goes beyond mean-field and does not rely on Boltzmann's approximation of molecular chaos. It can handle precollisional correlations and cluster formation, which are both important to understand the phase transition to collective motion. We propose a diagrammatic technique to perform a small-density expansion of the collision operator and derive the first two equations of the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. An algorithm is presented that numerically solves the evolution equation for the two-particle correlations on a lattice. Agent-based simulations are performed and informative quantities such as orientational and density correlation functions are compared with those obtained by ring-kinetic theory. Excellent quantitative agreement between simulations and theory is found at not-too-small noises and mean free paths. This shows that there are parameter ranges in Vicsek-like models where the correlated closure of the BBGKY hierarchy gives correct and nontrivial results. We calculate the dependence of the orientational correlations on distance in the disordered phase and find that it seems to be consistent with a power law with an exponent around -1.8, followed by an exponential decay. General limitations of the kinetic theory and its numerical solution are discussed.

Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks

DOE PAGES

Park, Jong-Kyu; Logan, Nikolas C.

2017-03-01

Toroidal torque is one of the most important consequences of non-axisymmetric fields in tokamaks. The well-known neoclassical toroidal viscosity (NTV) is due to the second-order toroidal force from anisotropic pressure tensor in the presence of these asymmetries. This work shows that the first-order toroidal force originating from the same anisotropic pressure tensor, despite having no flux surface average, can significantly modify the local perturbed force balance and thus must be included in perturbed equilibrium self-consistent with NTV. The force operator with an anisotropic pressure tensor is not self-adjoint when the NTV torque is finite and thus is solved directly formore » each component. This approach yields a modified, non-self-adjoint Euler-Lagrange equation that can be solved using a variety of common drift-kinetic models in generalized tokamak geometry. The resulting energy and torque integral provides a unique way to construct a torque response matrix, which contains all the information of self-consistent NTV torque profiles obtainable by applying non-axisymmetric fields to the plasma. This torque response matrix can then be used to systematically optimize non-axisymmetric field distributions for desired NTV profiles. Published by AIP Publishing.« less

Self-consistent asset pricing models

NASA Astrophysics Data System (ADS)

Malevergne, Y.; Sornette, D.

2007-08-01

We discuss the foundations of factor or regression models in the light of the self-consistency condition that the market portfolio (and more generally the risk factors) is (are) constituted of the assets whose returns it is (they are) supposed to explain. As already reported in several articles, self-consistency implies correlations between the return disturbances. As a consequence, the alphas and betas of the factor model are unobservable. Self-consistency leads to renormalized betas with zero effective alphas, which are observable with standard OLS regressions. When the conditions derived from internal consistency are not met, the model is necessarily incomplete, which means that some sources of risk cannot be replicated (or hedged) by a portfolio of stocks traded on the market, even for infinite economies. Analytical derivations and numerical simulations show that, for arbitrary choices of the proxy which are different from the true market portfolio, a modified linear regression holds with a non-zero value αi at the origin between an asset i's return and the proxy's return. Self-consistency also introduces “orthogonality” and “normality” conditions linking the betas, alphas (as well as the residuals) and the weights of the proxy portfolio. Two diagnostics based on these orthogonality and normality conditions are implemented on a basket of 323 assets which have been components of the S&P500 in the period from January 1990 to February 2005. These two diagnostics show interesting departures from dynamical self-consistency starting about 2 years before the end of the Internet bubble. Assuming that the CAPM holds with the self-consistency condition, the OLS method automatically obeys the resulting orthogonality and normality conditions and therefore provides a simple way to self-consistently assess the parameters of the model by using proxy portfolios made only of the assets which are used in the CAPM regressions. Finally, the factor decomposition with the

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

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

PubMed

Vogiatzis, Konstantinos D; Li Manni, Giovanni; Stoneburner, Samuel J; Ma, Dongxia; Gagliardi, Laura

2015-07-14

The applicability and accuracy of the generalized active space self-consistent field, (GASSCF), and (SplitGAS) methods are presented. The GASSCF method enables the exploration of larger active spaces than with the conventional complete active space SCF, (CASSCF), by fragmentation of a large space into subspaces and by controlling the interspace excitations. In the SplitGAS method, the GAS configuration interaction, CI, expansion is further partitioned in two parts: the principal, which includes the most important configuration state functions, and an extended, containing less relevant but not negligible ones. An effective Hamiltonian is then generated, with the extended part acting as a perturbation to the principal space. Excitation energies of ozone, furan, pyrrole, nickel dioxide, and copper tetrachloride dianion are reported. Various partitioning schemes of the GASSCF and SplitGAS CI expansions are considered and compared with the complete active space followed by second-order perturbation theory, (CASPT2), and multireference CI method, (MRCI), or available experimental data. General guidelines for the optimum applicability of these methods are discussed together with their current limitations.

Persistence length of wormlike micelles composed of ionic surfactants: self-consistent-field predictions.

PubMed

Lauw, Y; Leermakers, F A M; Stuart, M A Cohen

2007-07-19

The persistence length of a wormlike micelle composed of ionic surfactants C(n)E(m)X(k) in an aqueous solvent is predicted by means of the self-consistent-field theory where C(n)E(m) is the conventional nonionic surfactant and X(k) is an additional sequence of k weakly charged (pH-dependent) segments. By considering a toroidal micelle at infinitesimal curvature, we evaluate the bending modulus of the wormlike micelle that corresponds to the total persistence length, consisting of an elastic/intrinsic and an electrostatic contribution. The total persistence length increases with pH and decreases with increasing background salt concentration. We estimate that the electrostatic persistence length l(p,e)(0) scales with respect to the Debye length kappa(-1) as l(p,e)(0) approximately kappa(-p) where p approximately 1.98 for wormlike micelles consisting of C(20)E(10)X(1) surfactants and p approximately 1.54 for wormlike micelles consisting of C(20)E(10)X(2) surfactants. The total persistence length l(p,t)(0) is a weak function of the head group length m but scales with the tail length n as l(p,t)(0) approximately n(x) where x approximately 2-2.6, depending on the corresponding head group length. Interestingly, l(p,t)(0) varies nonmonotonically with the number of charged groups k due to the opposing trends in the electrostatic and elastic bending rigidities upon variation of k.

Self-consistent formation of electron $\\kappa$ distribution: 1. Theory

NASA Astrophysics Data System (ADS)

Yoon, Peter H.; Rhee, Tongnyeol; Ryu, Chang-Mo

2006-09-01

Since the early days of plasma physics research suprathermal electrons were observed to be generated during beam-plasma laboratory experiments. Energetic electrons, often modeled by κ distributions, are also ubiquitously observed in space. Various particle acceleration mechanisms have been proposed to explain such a feature, but all previous theories rely on either qualitative analytical method or on non-self-consistent approaches. This paper discusses the self-consistent acceleration of electrons to suprathermal energies by weak turbulence processes which involve the Langmuir/ion-sound turbulence and the beam-plasma interaction. It is discussed that the spontaneous scatttering process, which is absent in the purely collisionless theory, is singularly responsible for the generation of κ distributions. The conclusion is that purely collisionless Vlasov theory cannot produce suprathermal population.

Streamlined design and self reliant hardware for active control of precision space structures

NASA Technical Reports Server (NTRS)

Hyland, David C.; King, James A.; Phillips, Douglas J.

1994-01-01

Precision space structures may require active vibration control to satisfy critical performance requirements relating to line-of-sight pointing accuracy and the maintenance of precise, internal alignments. In order for vibration control concepts to become operational, it is necessary that their benefits be practically demonstrated in large scale ground-based experiments. A unique opportunity to carry out such demonstrations on a wide variety of experimental testbeds was provided by the NASA Control-Structure Integration (CSI) Guest Investigator (GI) Program. This report surveys the experimental results achieved by the Harris Corporation GI team on both Phases 1 and 2 of the program and provides a detailed description of Phase 2 activities. The Phase 1 results illustrated the effectiveness of active vibration control for space structures and demonstrated a systematic methodology for control design, implementation test. In Phase 2, this methodology was significantly streamlined to yield an on-site, single session design/test capability. Moreover, the Phase 2 research on adaptive neural control techniques made significant progress toward fully automated, self-reliant space structure control systems. As a further thrust toward productized, self-contained vibration control systems, the Harris Phase II activity concluded with experimental demonstration of new vibration isolation hardware suitable for a wide range of space-flight and ground-based commercial applications.The CSI GI Program Phase 1 activity was conducted under contract NASA1-18872, and the Phase 2 activity was conducted under NASA1-19372.

Self-consistent field theory simulations of polymers on arbitrary domains

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

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu; Laachi, Nabil; Delaney, Kris

2016-12-15

We introduce a framework for simulating the mesoscale self-assembly of block copolymers in arbitrary confined geometries subject to Neumann boundary conditions. We employ a hybrid finite difference/volume approach to discretize the mean-field equations on an irregular domain represented implicitly by a level-set function. The numerical treatment of the Neumann boundary conditions is sharp, i.e. it avoids an artificial smearing in the irregular domain boundary. This strategy enables the study of self-assembly in confined domains and enables the computation of physically meaningful quantities at the domain interface. In addition, we employ adaptive grids encoded with Quad-/Oc-trees in parallel to automatically refinemore » the grid where the statistical fields vary rapidly as well as at the boundary of the confined domain. This approach results in a significant reduction in the number of degrees of freedom and makes the simulations in arbitrary domains using effective boundary conditions computationally efficient in terms of both speed and memory requirement. Finally, in the case of regular periodic domains, where pseudo-spectral approaches are superior to finite differences in terms of CPU time and accuracy, we use the adaptive strategy to store chain propagators, reducing the memory footprint without loss of accuracy in computed physical observables.« less

Self-consistent simulation of CdTe solar cells with active defects

DOE PAGES

Brinkman, Daniel; Guo, Da; Akis, Richard; ...

2015-07-21

We demonstrate a self-consistent numerical scheme for simulating an electronic device which contains active defects. As a specific case, we consider copper defects in cadmium telluride solar cells. The presence of copper has been shown experimentally to play a crucial role in predicting device performance. The primary source of this copper is migration away from the back contact during annealing, which likely occurs predominantly along grain boundaries. We introduce a mathematical scheme for simulating this effect in 2D and explain the numerical implementation of the system. Lastly, we will give numerical results comparing our results to known 1D simulations tomore » demonstrate the accuracy of the solver and then show results unique to the 2D case.« less

Self-consistent simulation of an electron beam for a new autoresonant x-ray generator based on TE 102 rectangular mode

NASA Astrophysics Data System (ADS)

Dugar-Zhabon, V. D.; Orozco, E. A.; Herrera, A. M.

2016-02-01

The space cyclotron autoresonance interaction of an electron beam with microwaves of TE 102 rectangular mode is simulated. It is shown that in these conditions the beam electrons can achieve energies which are sufficient to generate hard x-rays. The physical model consists of a rectangular cavity fed by a magnetron oscillator through a waveguide with a ferrite isolator, an iris window and a system of dc current coils which generates an axially symmetric magnetic field. The 3D magnetic field profile is that which maintains the electron beam in the space autoresonance regime. To simulate the beam dynamics, a full self-consistent electromagnetic particle-in-cell code is developed. It is shown that the injected 12keV electron beam of 0.5A current is accelerated to energy of 225keV at a distance of an order of 17cm by 2.45GHz standing microwave field with amplitude of 14kV/cm.

Spontaneous membrane formation and self-encapsulation of active rods in an inhomogeneous motility field

NASA Astrophysics Data System (ADS)

Grauer, Jens; Löwen, Hartmut; Janssen, Liesbeth M. C.

2018-02-01

We study the collective dynamics of self-propelled rods in an inhomogeneous motility field. At the interface between two regions of constant but different motility, a smectic rod layer is spontaneously created through aligning interactions between the active rods, reminiscent of an artificial, semipermeable membrane. This "active membrane" engulfes rods which are locally trapped in low-motility regions and thereby further enhances the trapping efficiency by self-organization, an effect which we call "self-encapsulation." Our results are gained by computer simulations of self-propelled rod models confined on a two-dimensional planar or spherical surface with a stepwise constant motility field, but the phenomenon should be observable in any geometry with sufficiently large spatial inhomogeneity. We also discuss possibilities to verify our predictions of active-membrane formation in experiments of self-propelled colloidal rods and vibrated granular matter.

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

Self-consistent-field study of conduction through conjugated molecules

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-07-01

Current-voltage (I-V) characteristics of individual molecules connected by metallic leads are studied theoretically. Using the Pariser-Parr-Pople quantum chemical method to model the molecule enables us to include electron-electron interactions in the Hartree approximation. The self-consistent-field method is used to calculate charging together with other properties for the total system under bias. Thereafter the Landauer formula is used to calculate the current from the transmission amplitudes. The most important parameter to understand charging is the position of the chemical potentials of the leads in relation to the molecular levels. At finite bias, the main part of the potential drop is located at the molecule-lead junctions. Also, the potential of the molecule is shown to partially follow the chemical potential closest to the highest occupied molecular orbital (HOMO). Therefore, the resonant tunneling steps in the I-V curves are smoothed giving a I-V resembling a ``Coulomb-gap.'' However, the charge of the molecule is not quantized since the molecule is small with quite strong interactions with the leads. The calculations predict an increase in the current at the bias corresponding to the energy gap of the molecule irrespective of the metals used in the leads. When the bias is increased further, charge is redistributed from the HOMO level to the lowest unoccupied molecular orbital of the molecule. This gives a step in the I-V curves and a corresponding change in the potential profile over the molecule. Calculations were mainly performed on polyene molecules. Molecules asymmetrically coupled to the leads model the I-V curves for molecules contacted by a scanning tunneling microscopy tip. I-V curves for pentapyrrole and another molecule that show negative differential conductance are also analyzed. The charging of these two systems depends on the shape of the molecular wave functions.

Quantitative verification of ab initio self-consistent laser theory.

PubMed

Ge, Li; Tandy, Robert J; Stone, A D; Türeci, Hakan E

2008-10-13

We generalize and test the recent "ab initio" self-consistent (AISC) time-independent semiclassical laser theory. This self-consistent formalism generates all the stationary lasing properties in the multimode regime (frequencies, thresholds, internal and external fields, output power and emission pattern) from simple inputs: the dielectric function of the passive cavity, the atomic transition frequency, and the transverse relaxation time of the lasing transition.We find that the theory gives excellent quantitative agreement with full time-dependent simulations of the Maxwell-Bloch equations after it has been generalized to drop the slowly-varying envelope approximation. The theory is infinite order in the non-linear hole-burning interaction; the widely used third order approximation is shown to fail badly.

An overview of self-consistent methods for fiber-reinforced composites

NASA Technical Reports Server (NTRS)

Gramoll, Kurt C.; Freed, Alan D.; Walker, Kevin P.

1991-01-01

The Walker et al. (1989) self-consistent method to predict both the elastic and the inelastic effective material properties of composites is examined and compared with the results of other self-consistent and elastically based solutions. The elastic part of their method is shown to be identical to other self-consistent methods for non-dilute reinforced composite materials; they are the Hill (1965), Budiansky (1965), and Nemat-Nasser et al. (1982) derivations. A simplified form of the non-dilute self-consistent method is also derived. The predicted, elastic, effective material properties for fiber reinforced material using the Walker method was found to deviate from the elasticity solution for the v sub 31, K sub 12, and mu sub 31 material properties (fiber is in the 3 direction) especially at the larger volume fractions. Also, the prediction for the transverse shear modulus, mu sub 12, exceeds one of the accepted Hashin bounds. Only the longitudinal elastic modulus E sub 33 agrees with the elasticity solution. The differences between the Walker and the elasticity solutions are primarily due to the assumption used in the derivation of the self-consistent method, i.e., the strain fields in the inclusions and the matrix are assumed to remain constant, which is not a correct assumption for a high concentration of inclusions.

Selection of active spaces for multiconfigurational wavefunctions

NASA Astrophysics Data System (ADS)

Keller, Sebastian; Boguslawski, Katharina; Janowski, Tomasz; Reiher, Markus; Pulay, Peter

2015-06-01

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximate the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F2, ozone, and NO2), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr2). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential solutions are discussed

Some aspects of self-consistent higher-order interactions

NASA Astrophysics Data System (ADS)

Sakamoto, Hideo

2018-05-01

After a brief review of the formalism of the self-consistent higher-order interactions, applications of a ([Q 3 Q 3](2) · Q 2) type of three-body interaction to the quadrupole moment of the 3‑ state in 208Pb and the energy splitting of the septuplet of states (h 9/23‑)I with I = 3/2, 5/2, …, 15/2 in 209Bi are discussed. It is shown that if the contribution of the three-body interaction is included, the theoretical value of the Qel (3‑) moment becomes rather small compared to the experiment, but the observed small energy splitting of the septuplet can essentially be understood within the particle-vibration coupling model. Roles of non-linear field couplings provided by the self-consistent higher-order interactions are also discussed.

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.

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.

Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles

NASA Astrophysics Data System (ADS)

Lindhoud, Saskia; Stuart, Martien A. Cohen; Norde, Willem; Leermakers, Frans A. M.

2009-11-01

Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using Flory-Huggins χ parameters. The strong qualitative comparison with experimental data proves that the Flory-Huggins approach is reasonable. The free energy of insertion of a proteinlike molecule into the micelle is nonmonotonic: there is (i) a small repulsion when the protein is inside the corona; the height of the insertion barrier is determined by the local osmotic pressure and the elastic deformation of the core, (ii) a local minimum occurs when the protein molecule is at the core-corona interface; the depth (a few kBT ’s) is related to the interfacial tension at the core-corona interface and (iii) a steep repulsion (several kBT ) when part of the protein molecule is dragged into the core. Hence, the protein molecules reside preferentially at the core-corona interface and the absorption as well as the release of the protein molecules has annealed rather than quenched characteristics. Upon an increase of the ionic strength it is possible to reach a critical micellization ionic (CMI) strength. With increasing ionic strength the aggregation numbers decrease strongly and only few proteins remain associated with the micelles near the CMI.

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.

Effect of tail plasma sheet conditions on the penetration of the convection electric field in the inner magnetosphere: RCM simulations with self-consistent magnetic field

NASA Astrophysics Data System (ADS)

Gkioulidou, M.; Wang, C.; Lyons, L. R.; Wolf, R.

2009-12-01

Transport of plasma sheet particles into the inner magnetosphere is strongly affected by the penetration of the convection electric field, which is the result of the large-scale magnetosphere ionosphere electromagnetic coupling. This transport, on the other hand, results in plasma heating and magnetic field stretching, which become very significant in the inner plasma sheet (inside 20 RE). We have previously run simulations with the Rice Convection Model (RCM), using the Tsyganenko 96 magnetic field model, to investigate how the earthward penetration of electric field depends on plasma sheet conditions. Outer proton and electron sources at r ~20 RE, are based on 11 years of Geotail data, and realistically represent the mixture of cold and hot plasma sheet population as a function of MLT and interplanetary conditions. We found that shielding of the inner magnetosphere electric field is more efficient for a colder and denser plasma sheet, which is found following northward IMF, than for the hotter and more tenuous plasma sheet found following southward IMF. Our simulation results so far indicate further earthward penetration of plasma sheet particles in response to enhanced convection if the preceding IMF is southward, which leads to weaker electric field shielding. Recently we have integrated the RCM with a magnetic field solver to obtain magnetic fields that are in force balance with given plasma pressures in the equatorial plane. We expect the self-consistent magnetic field to have a pronounced dawn dusk asymmetry due to the asymmetric inner magnetospheric pressure. This should affect the radial distance and MLT of plasma sheet penetration into the inner magnetosphere. We are currently using this force-balanced and self-consistent model with our realistic boundary conditions to evaluate the dependence of the shielding timescale on pre-existing plasma sheet number density and temperature and to more quantitatively determine the correlation between the plasma sheet

Effect of self-consistent magnetic field on plasma sheet penetration to the inner magnetosphere under enhanced convection: RCM simulations combined with force-balance magnetic field solver

NASA Astrophysics Data System (ADS)

Gkioulidou, M.; Wang, C.; Lyons, L. R.; Wolf, R. A.

2010-12-01

Transport of plasma sheet particles into the inner magnetosphere is strongly affected by the penetration of the convection electric field, which is the result of the large-scale magnetosphere-ionosphere electromagnetic coupling. This transport, on the other hand, results in plasma heating and magnetic field stretching, which become very significant in the inner plasma sheet (inside 20 RE). We have previously run simulations with the Rice Convection Model (RCM) to investigate how the earthward penetration of convection electric field, and therefore plasma sheet population, depends on plasma sheet boundary conditions. Outer boundary conditions at r ~20 RE are a function of MLT and interplanetary conditions based on 11 years of Geotail data. In the previous simulations, Tsyganenko 96 magnetic field model (T96) was used so force balance between plasma pressure and magnetic fields was not maintained. We have now integrated the RCM with a magnetic field solver (Liu et al., 2006) to obtain the required force balance in the equatorial plane. We have run the self-consistent simulations under enhanced convection with different boundary conditions in which we kept different parameters (flux tube particle content, plasma pressure, plasma beta, or magnetic fields) at the outer boundary to be MLT-dependent but time independent. Different boundary conditions result in qualitatively similar plasma sheet profiles. The results show that magnetic field has a dawn dusk asymmetry with field lines being more stretched in the pre-midnight sector, due to relatively higher plasma pressure there. The asymmetry in the magnetic fields in turn affects the radial distance and MLT of plasma sheet penetration into the inner magnetosphere. In comparison with results using the T96, plasma transport under self-consistent magnetic field results in proton and electron plasma sheet inner edges that are located in higher latitudes, weaker pressure gradients, and more efficient shielding of the near

Transport across nanogaps using self-consistent boundary conditions

NASA Astrophysics Data System (ADS)

Biswas, D.; Kumar, R.

2012-06-01

Charge particle transport across nanogaps is studied theoretically within the Schrodinger-Poisson mean field framework. The determination of self-consistent boundary conditions across the gap forms the central theme in order to allow for realistic interface potentials (such as metal-vacuum) which are smooth at the boundary and do not abruptly assume a constant value at the interface. It is shown that a semiclassical expansion of the transmitted wavefunction leads to approximate but self consistent boundary conditions without assuming any specific form of the potential beyond the gap. Neglecting the exchange and correlation potentials, the quantum Child-Langmuir law is investigated. It is shown that at zero injection energy, the quantum limiting current density (Jc) is found to obey the local scaling law Jc ~ Vgα/D5-2α with the gap separation D and voltage Vg. The exponent α > 1.1 with α → 3/2 in the classical regime of small de Broglie wavelengths.

Analysis of a high brightness photo electron beam with self field and wake field effects

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

Parsa, Z.

High brightness sources are the basic ingredients in the new accelerator developments such as Free-Electron Laser experiments. The effects of the interactions between the highly charged particles and the fields in the accelerating structure, e.g. R.F., Space charge and Wake fields can be detrimental to the beam and the experiments. We present and discuss the formulation used, some simulation and results for the Brookhaven National Laboratory high brightness beam that illustrates effects of the accelerating field, space charge forces (e.g. due to self field of the bunch), and the wake field (e.g. arising from the interaction of the cavity surfacemore » and the self field of the bunch).« less

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

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

Zunger, A.; Cohen, M.L.

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

Ion Scattering in a Self-Consistent Cylindrical Plasma Sheath

DTIC Science & Technology

2005-04-01

ELEMENT NUMBER 61102F 6. AUTHORS 5d. PROJECT NUMBER Shana S. Figueroa , D.L. Cooke, and Nikos A. Gatsonis* 5021 59. TASK NUMBER RS 5f. WORK UNIT... Adrian WheelockPAGES 19B. TELEPHONE NUMBER (include area code) UNCL UNCL UNCL Standard Form 298 (Rev. 8/98) Prescribed by ANSI Std. Z39.18 AFRL-VS-HA-TR...1007-1095 Ion scattering in a Self-consistent Cylindrical Plasma Sheath Shana S. Figueroa and David L. Cooke Air Force Research Laboratory, Space

Self-consistency in Capital Markets

NASA Astrophysics Data System (ADS)

Benbrahim, Hamid

2013-03-01

Capital Markets are considered, at least in theory, information engines whereby traders contribute to price formation with their diverse perspectives. Regardless whether one believes in efficient market theory on not, actions by individual traders influence prices of securities, which in turn influence actions by other traders. This influence is exerted through a number of mechanisms including portfolio balancing, margin maintenance, trend following, and sentiment. As a result market behaviors emerge from a number of mechanisms ranging from self-consistency due to wisdom of the crowds and self-fulfilling prophecies, to more chaotic behavior resulting from dynamics similar to the three body system, namely the interplay between equities, options, and futures. This talk will address questions and findings regarding the search for self-consistency in capital markets.

Modeling self-consistent multi-class dynamic traffic flow

NASA Astrophysics Data System (ADS)

Cho, Hsun-Jung; Lo, Shih-Ching

2002-09-01

In this study, we present a systematic self-consistent multiclass multilane traffic model derived from the vehicular Boltzmann equation and the traffic dispersion model. The multilane domain is considered as a two-dimensional space and the interaction among vehicles in the domain is described by a dispersion model. The reason we consider a multilane domain as a two-dimensional space is that the driving behavior of road users may not be restricted by lanes, especially motorcyclists. The dispersion model, which is a nonlinear Poisson equation, is derived from the car-following theory and the equilibrium assumption. Under the concept that all kinds of users share the finite section, the density is distributed on a road by the dispersion model. In addition, the dynamic evolution of the traffic flow is determined by the systematic gas-kinetic model derived from the Boltzmann equation. Multiplying Boltzmann equation by the zeroth, first- and second-order moment functions, integrating both side of the equation and using chain rules, we can derive continuity, motion and variance equation, respectively. However, the second-order moment function, which is the square of the individual velocity, is employed by previous researches does not have physical meaning in traffic flow. Although the second-order expansion results in the velocity variance equation, additional terms may be generated. The velocity variance equation we propose is derived from multiplying Boltzmann equation by the individual velocity variance. It modifies the previous model and presents a new gas-kinetic traffic flow model. By coupling the gas-kinetic model and the dispersion model, a self-consistent system is presented.

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

Functional consistency across two behavioural modalities: fire-setting and self-harm in female special hospital patients.

PubMed

Miller, Sarah; Fritzon, Katarina

2007-01-01

Fire-setting and self-harm behaviours among women in high security special hospitals may be understood using Shye's Action System Theory (AST) in which four functional modes are recognized: 'adaptive', 'expressive', 'integrative', and 'conservative'. To test for relationships between different forms of fire-setting and self-harm behaviours and AST modes among women in special hospital, and for consistency within modes across the two behaviours. Clinical case files evidencing both fire-setting and self-harm behaviours (n = 50) were analysed for content, focusing on incident characteristics. A total of 29 fire-setting and 22 self-harm variables were analysed using Smallest Space Analysis (SSA). Chi-square and Spearman's rho (rho) analyses were used to determine functional consistency across behavioural modes. Most women showed one predominant AST mode in fire-setting (n = 39) and self-harm (n = 35). Significant positive correlations were found between integrative and adaptive modes of functioning. The lack of correlation between conservative and expressive modes reflects the differing behaviours used in each activity. Despite this, significant cross-tabulations revealed that each woman had parallel fire-setting and self-harm styles. Findings suggest that, for some women, setting fires and self harm fulfil a similar underlying function. Support is given to AST as a way of furthering understanding of damaging behaviours, whether self- or other-inflicted. Copyright 2007 John Wiley & Sons, Ltd.

Nonlinear unitary transformations of space-variant polarized light fields from self-induced geometric-phase optical elements

NASA Astrophysics Data System (ADS)

Kravets, Nina; Brasselet, Etienne

2018-01-01

We propose to couple the optical orientational nonlinearities of liquid crystals with their ability to self-organize to tailor them to control space-variant-polarized optical fields in a nonlinear manner. Experimental demonstration is made using a liquid crystal light valve that behaves like a light-driven geometric phase optical element. We also unveil two original nonlinear optical processes, namely self-induced separability and nonseparability. These results contribute to the advancement of nonlinear singular optics that is still in its infancy despite 25 years of effort, which may foster the development of nonlinear protocols to manipulate high-dimensional optical information both in the classical and quantum regimes.

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard model

DOE PAGES

Kutepov, A. L.

2015-07-22

Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ₁ from the first-order perturbation theory, and the exact vertex Γ E). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. Results obtained with the exact vertex are directly related to the present open question—which approximation is more advantageous for future implementations, GW + DMFT or QPGW +more » DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on Perturbation Theory systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.« less

Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: exactly solvable two-site Hubbard model.

PubMed

Kutepov, A L

2015-08-12

Self-consistent solutions of Hedin's equations (HE) for the two-site Hubbard model (HM) have been studied. They have been found for three-point vertices of increasing complexity (Γ = 1 (GW approximation), Γ1 from the first-order perturbation theory, and the exact vertex Γ(E)). Comparison is made between the cases when an additional quasiparticle (QP) approximation for Green's functions is applied during the self-consistent iterative solving of HE and when QP approximation is not applied. The results obtained with the exact vertex are directly related to the present open question-which approximation is more advantageous for future implementations, GW + DMFT or QPGW + DMFT. It is shown that in a regime of strong correlations only the originally proposed GW + DMFT scheme is able to provide reliable results. Vertex corrections based on perturbation theory (PT) systematically improve the GW results when full self-consistency is applied. The application of QP self-consistency combined with PT vertex corrections shows similar problems to the case when the exact vertex is applied combined with QP sc. An analysis of Ward Identity violation is performed for all studied in this work's approximations and its relation to the general accuracy of the schemes used is provided.

Consistency relations in effective field theory

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

Munshi, Dipak; Regan, Donough, E-mail: D.Munshi@sussex.ac.uk, E-mail: D.Regan@sussex.ac.uk

The consistency relations in large scale structure relate the lower-order correlation functions with their higher-order counterparts. They are direct outcome of the underlying symmetries of a dynamical system and can be tested using data from future surveys such as Euclid. Using techniques from standard perturbation theory (SPT), previous studies of consistency relation have concentrated on continuity-momentum (Euler)-Poisson system of an ideal fluid. We investigate the consistency relations in effective field theory (EFT) which adjusts the SPT predictions to account for the departure from the ideal fluid description on small scales. We provide detailed results for the 3D density contrast δmore » as well as the scaled divergence of velocity θ-bar . Assuming a ΛCDM background cosmology, we find the correction to SPT results becomes important at k ∼> 0.05 h/Mpc and that the suppression from EFT to SPT results that scales as square of the wave number k , can reach 40% of the total at k ≈ 0.25 h/Mpc at z = 0. We have also investigated whether effective field theory corrections to models of primordial non-Gaussianity can alter the squeezed limit behaviour, finding the results to be rather insensitive to these counterterms. In addition, we present the EFT corrections to the squeezed limit of the bispectrum in redshift space which may be of interest for tests of theories of modified gravity.« less

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.

Selection of active spaces for multiconfigurational wavefunctions

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

Keller, Sebastian; Boguslawski, Katharina; Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch

2015-06-28

The efficient and accurate description of the electronic structure of strongly correlated systems is still a largely unsolved problem. The usual procedures start with a multiconfigurational (usually a Complete Active Space, CAS) wavefunction which accounts for static correlation and add dynamical correlation by perturbation theory, configuration interaction, or coupled cluster expansion. This procedure requires the correct selection of the active space. Intuitive methods are unreliable for complex systems. The inexpensive black-box unrestricted natural orbital (UNO) criterion postulates that the Unrestricted Hartree-Fock (UHF) charge natural orbitals with fractional occupancy (e.g., between 0.02 and 1.98) constitute the active space. UNOs generally approximatemore » the CAS orbitals so well that the orbital optimization in CAS Self-Consistent Field (CASSCF) may be omitted, resulting in the inexpensive UNO-CAS method. A rigorous testing of the UNO criterion requires comparison with approximate full configuration interaction wavefunctions. This became feasible with the advent of Density Matrix Renormalization Group (DMRG) methods which can approximate highly correlated wavefunctions at affordable cost. We have compared active orbital occupancies in UNO-CAS and CASSCF calculations with DMRG in a number of strongly correlated molecules: compounds of electronegative atoms (F{sub 2}, ozone, and NO{sub 2}), polyenes, aromatic molecules (naphthalene, azulene, anthracene, and nitrobenzene), radicals (phenoxy and benzyl), diradicals (o-, m-, and p-benzyne), and transition metal compounds (nickel-acetylene and Cr{sub 2}). The UNO criterion works well in these cases. Other symmetry breaking solutions, with the possible exception of spatial symmetry, do not appear to be essential to generate the correct active space. In the case of multiple UHF solutions, the natural orbitals of the average UHF density should be used. The problems of the UNO criterion and their potential

Magnetic field extrapolation with MHD relaxation using AWSoM

NASA Astrophysics Data System (ADS)

Shi, T.; Manchester, W.; Landi, E.

2017-12-01

Coronal mass ejections are known to be the major source of disturbances in the solar wind capable of affecting geomagnetic environments. In order for accurate predictions of such space weather events, a data-driven simulation is needed. The first step towards such a simulation is to extrapolate the magnetic field from the observed field that is only at the solar surface. Here we present results of a new code of magnetic field extrapolation with direct magnetohydrodynamics (MHD) relaxation using the Alfvén Wave Solar Model (AWSoM) in the Space Weather Modeling Framework. The obtained field is self-consistent with our model and can be used later in time-dependent simulations without modifications of the equations. We use the Low and Lou analytical solution to test our results and they reach a good agreement. We also extrapolate the magnetic field from the observed data. We then specify the active region corona field with this extrapolation result in the AWSoM model and self-consistently calculate the temperature of the active region loops with Alfvén wave dissipation. Multi-wavelength images are also synthesized.

The trust-region self-consistent field method in Kohn-Sham density-functional theory.

PubMed

Thøgersen, Lea; Olsen, Jeppe; Köhn, Andreas; Jørgensen, Poul; Sałek, Paweł; Helgaker, Trygve

2005-08-15

The trust-region self-consistent field (TRSCF) method is extended to the optimization of the Kohn-Sham energy. In the TRSCF method, both the Roothaan-Hall step and the density-subspace minimization step are replaced by trust-region optimizations of local approximations to the Kohn-Sham energy, leading to a controlled, monotonic convergence towards the optimized energy. Previously the TRSCF method has been developed for optimization of the Hartree-Fock energy, which is a simple quadratic function in the density matrix. However, since the Kohn-Sham energy is a nonquadratic function of the density matrix, the local energy functions must be generalized for use with the Kohn-Sham model. Such a generalization, which contains the Hartree-Fock model as a special case, is presented here. For comparison, a rederivation of the popular direct inversion in the iterative subspace (DIIS) algorithm is performed, demonstrating that the DIIS method may be viewed as a quasi-Newton method, explaining its fast local convergence. In the global region the convergence behavior of DIIS is less predictable. The related energy DIIS technique is also discussed and shown to be inappropriate for the optimization of the Kohn-Sham energy.

A finite element approach to self-consistent field theory calculations of multiblock polymers

NASA Astrophysics Data System (ADS)

Ackerman, David M.; Delaney, Kris; Fredrickson, Glenn H.; Ganapathysubramanian, Baskar

2017-02-01

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.

A finite element approach to self-consistent field theory calculations of multiblock polymers

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

Ackerman, David M.; Delaney, Kris; Fredrickson, Glenn H.

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibriummore » polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.« less

Computer Analysis of Electromagnetic Field Exposure Hazard for Space Station Astronauts during Extravehicular Activity

NASA Technical Reports Server (NTRS)

Hwu, Shian U.; Kelley, James S.; Panneton, Robert B.; Arndt, G. Dickey

1995-01-01

In order to estimate the RF radiation hazards to astronauts and electronics equipment due to various Space Station transmitters, the electric fields around the various Space Station antennas are computed using the rigorous Computational Electromagnetics (CEM) techniques. The Method of Moments (MoM) was applied to the UHF and S-band low gain antennas. The Aperture Integration (AI) method and the Geometrical Theory of Diffraction (GTD) method were used to compute the electric field intensities for the S- and Ku-band high gain antennas. As a result of this study, The regions in which the electric fields exceed the specified exposure levels for the Extravehicular Mobility Unit (EMU) electronics equipment and Extravehicular Activity (EVA) astronaut are identified for various Space Station transmitters.

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.

Lagrangian Form of the Self-Dual Equations for SU(N) Gauge Fields on Four-Dimensional Euclidean Space

NASA Astrophysics Data System (ADS)

Hou, Boyu; Song, Xingchang

1998-04-01

By compactifying the four-dimensional Euclidean space into S2 × S2 manifold and introducing two topological relevant Wess-Zumino terms to Hn ≡ SL(n,c)/SU(n) nonlinear sigma model, we construct a Lagrangian form for SU(n) self-dual Yang-Mills field, from which the self-dual equations follow as the Euler-Lagrange equations. The project supported in part by the NSF Contract No. PHY-81-09110-A-01. One of the authors (X.C. SONG) was supported by a Fung King-Hey Fellowship through the Committee for Educational Exchange with China

Aeronautics and Space Report of the President: Fiscal Year 2005 Activities

NASA Technical Reports Server (NTRS)

2007-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1 , 2004, through September 30, 2005.

Aeronautics and Space Report of the President: Fiscal Year 2001 Activities

NASA Technical Reports Server (NTRS)

2001-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a 'comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year.' In recent years the reports have been prepared on a fiscal-year basis consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2000, through September 30, 2001.

Aeronautics and Space Report of the President: Fiscal Year 2003 Activities

NASA Technical Reports Server (NTRS)

2003-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year. In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2002, through September 30, 2003.

Aeronautics and Space Report of the President: Fiscal Year 2000 Activities

NASA Technical Reports Server (NTRS)

2000-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 1999, through September 30, 2000.

Aeronautics and Space Report of the President: Fiscal Year 2007 Activities

NASA Technical Reports Server (NTRS)

2009-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2006, through September 30, 2007.

Aeronautics and Space Report of the President - Fiscal Year 2008 Activities

NASA Technical Reports Server (NTRS)

2009-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2007, through September 30, 2008.

Aeronautics and Space Report of the President - Fiscal Year 2010 Activities

NASA Technical Reports Server (NTRS)

2011-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal-year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 2009, through September 30, 2010.

Aeronautics and Space Report of the President: Fiscal Year 1999 Activities

NASA Technical Reports Server (NTRS)

1999-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year." In recent years, the reports have been prepared on a fiscal year basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 1998, through September 30, 1999.

Coarse-Graining Polymer Field Theory for Fast and Accurate Simulations of Directed Self-Assembly

NASA Astrophysics Data System (ADS)

Liu, Jimmy; Delaney, Kris; Fredrickson, Glenn

To design effective manufacturing processes using polymer directed self-assembly (DSA), the semiconductor industry benefits greatly from having a complete picture of stable and defective polymer configurations. Field-theoretic simulations are an effective way to study these configurations and predict defect populations. Self-consistent field theory (SCFT) is a particularly successful theory for studies of DSA. Although other models exist that are faster to simulate, these models are phenomenological or derived through asymptotic approximations, often leading to a loss of accuracy relative to SCFT. In this study, we employ our recently-developed method to produce an accurate coarse-grained field theory for diblock copolymers. The method uses a force- and stress-matching strategy to map output from SCFT simulations into parameters for an optimized phase field model. This optimized phase field model is just as fast as existing phenomenological phase field models, but makes more accurate predictions of polymer self-assembly, both in bulk and in confined systems. We study the performance of this model under various conditions, including its predictions of domain spacing, morphology and defect formation energies. Samsung Electronics.

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.

Systematic design of active spaces for multi-reference calculations of singlet-triplet gaps of organic diradicals, with benchmarks against doubly electron-attached coupled-cluster data

NASA Astrophysics Data System (ADS)

Stoneburner, Samuel J.; Shen, Jun; Ajala, Adeayo O.; Piecuch, Piotr; Truhlar, Donald G.; Gagliardi, Laura

2017-10-01

Singlet-triplet gaps in diradical organic π-systems are of interest in many applications. In this study, we calculate them in a series of molecules, including cyclobutadiene and its derivatives and cyclopentadienyl cation, by using correlated participating orbitals within the complete active space (CAS) and restricted active space (RAS) self-consistent field frameworks, followed by second-order perturbation theory (CASPT2 and RASPT2). These calculations are evaluated by comparison with the results of doubly electron-attached (DEA) equation-of-motion (EOM) coupled-cluster (CC) calculations with up to 4-particle-2-hole (4p-2h) excitations. We find active spaces that can accurately reproduce the DEA-EOMCC(4p-2h) data while being small enough to be applicable to larger organic diradicals.

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.

Sign Switch of Gaussian Bending Modulus for Microemulsions: A Self-Consistent Field Analysis Exploring Scale Invariant Curvature Energies

NASA Astrophysics Data System (ADS)

Varadharajan, Ramanathan; Leermakers, Frans A. M.

2018-01-01

Bending rigidities of tensionless balanced liquid-liquid interfaces as occurring in microemulsions are predicted using self-consistent field theory for molecularly inhomogeneous systems. Considering geometries with scale invariant curvature energies gives unambiguous bending rigidities for systems with fixed chemical potentials: the minimal surface I m 3 m cubic phase is used to find the Gaussian bending rigidity κ ¯, and a torus with Willmore energy W =2 π2 allows for direct evaluation of the mean bending modulus κ . Consistent with this, the spherical droplet gives access to 2 κ +κ ¯. We observe that κ ¯ tends to be negative for strong segregation and positive for weak segregation, a finding which is instrumental for understanding phase transitions from a lamellar to a spongelike microemulsion. Invariably, κ remains positive and increases with increasing strength of segregation.

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.

Spinor Field Nonlinearity and Space-Time Geometry

NASA Astrophysics Data System (ADS)

Saha, Bijan

2018-03-01

Within the scope of Bianchi type VI,VI0,V, III, I, LRSBI and FRW cosmological models we have studied the role of nonlinear spinor field on the evolution of the Universe and the spinor field itself. It was found that due to the presence of non-trivial non-diagonal components of the energy-momentum tensor of the spinor field in the anisotropic space-time, there occur some severe restrictions both on the metric functions and on the components of the spinor field. In this report we have considered a polynomial nonlinearity which is a function of invariants constructed from the bilinear spinor forms. It is found that in case of a Bianchi type-VI space-time, depending of the sign of self-coupling constants, the model allows either late time acceleration or oscillatory mode of evolution. In case of a Bianchi VI 0 type space-time due to the specific behavior of the spinor field we have two different scenarios. In one case the invariants constructed from bilinear spinor forms become trivial, thus giving rise to a massless and linear spinor field Lagrangian. This case is equivalent to the vacuum solution of the Bianchi VI 0 type space-time. The second case allows non-vanishing massive and nonlinear terms and depending on the sign of coupling constants gives rise to accelerating mode of expansion or the one that after obtaining some maximum value contracts and ends in big crunch, consequently generating space-time singularity. In case of a Bianchi type-V model there occur two possibilities. In one case we found that the metric functions are similar to each other. In this case the Universe expands with acceleration if the self-coupling constant is taken to be a positive one, whereas a negative coupling constant gives rise to a cyclic or periodic solution. In the second case the spinor mass and the spinor field nonlinearity vanish and the Universe expands linearly in time. In case of a Bianchi type-III model the space-time remains locally rotationally symmetric all the time

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.

Thermodynamically self-consistent theory for the Blume-Capel model.

PubMed

Grollau, S; Kierlik, E; Rosinberg, M L; Tarjus, G

2001-04-01

We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magnetic field. In particular, the coordinates of the tricritical point are in very good agreement with the best estimates from simulation or series expansion. Numerical and analytical analysis strongly suggest that the theory predicts a universal Ising-like critical behavior along the lambda line and the wing critical lines, and a tricritical behavior governed by mean-field exponents.

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).

PubMed

Maurer, Reinhard J; Reuter, Karsten

2013-07-07

Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)] presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.

Self-consistent field for fragmented quantum mechanical model of large molecular systems.

PubMed

Jin, Yingdi; Su, Neil Qiang; Xu, Xin; Hu, Hao

2016-01-30

Fragment-based linear scaling quantum chemistry methods are a promising tool for the accurate simulation of chemical and biomolecular systems. Because of the coupled inter-fragment electrostatic interactions, a dual-layer iterative scheme is often employed to compute the fragment electronic structure and the total energy. In the dual-layer scheme, the self-consistent field (SCF) of the electronic structure of a fragment must be solved first, then followed by the updating of the inter-fragment electrostatic interactions. The two steps are sequentially carried out and repeated; as such a significant total number of fragment SCF iterations is required to converge the total energy and becomes the computational bottleneck in many fragment quantum chemistry methods. To reduce the number of fragment SCF iterations and speed up the convergence of the total energy, we develop here a new SCF scheme in which the inter-fragment interactions can be updated concurrently without converging the fragment electronic structure. By constructing the global, block-wise Fock matrix and density matrix, we prove that the commutation between the two global matrices guarantees the commutation of the corresponding matrices in each fragment. Therefore, many highly efficient numerical techniques such as the direct inversion of the iterative subspace method can be employed to converge simultaneously the electronic structure of all fragments, reducing significantly the computational cost. Numerical examples for water clusters of different sizes suggest that the method shall be very useful in improving the scalability of fragment quantum chemistry methods. © 2015 Wiley Periodicals, Inc.

Largely reduced grid densities in a vibrational self-consistent field treatment do not significantly impact the resultingwavenumbers.

PubMed

Lutz, Oliver M D; Rode, Bernd M; Bonn, Günther K; Huck, Christian W

2014-12-17

Especially for larger molecules relevant to life sciences, vibrational self-consistent field (VSCF) calculations can become unmanageably demanding even when only first and second order potential coupling terms are considered. This paper investigates to what extent the grid density of the VSCF's underlying potential energy surface can be reduced without sacrificing accuracy of the resulting wavenumbers. Including single-mode and pair contributions, a reduction to eight points per mode did not introduce a significant deviation but improved the computational efficiency by a factor of four. A mean unsigned deviation of 1.3% from the experiment could be maintained for the fifteen molecules under investigation and the approach was found to be applicable to rigid, semi-rigid and soft vibrational problems likewise. Deprotonated phosphoserine, stabilized by two intramolecular hydrogen bonds, was investigated as an exemplary application.

Study of magnetic field expansion using a plasma generator for space radiation active protection

NASA Astrophysics Data System (ADS)

Jia, Xiang-Hong; Jia, Shao-Xia; Xu, Feng; Bai, Yan-Qiang; Wan, Jun; Liu, Hong-Tao; Jiang, Rui; Ma, Hong-Bo; Wang, Shou-Guo

2013-09-01

There are many active protecting methods including Electrostatic Fields, Confined Magnetic Field, Unconfined Magnetic Field and Plasma Shielding etc. for defending the high-energy solar particle events (SPE) and Galactic Cosmic Rays (GCR) in deep space exploration. The concept of using cold plasma to expand a magnetic field is the best one of all possible methods so far. The magnetic field expansion caused by plasma can improve its protective efficiency of space particles. One kind of plasma generator has been developed and installed into the cylindrical permanent magnet in the eccentric. A plasma stream is produced using a helical-shaped antenna driven by a radio-frequency (RF) power supply of 13.56 MHz, which exits from both sides of the magnet and makes the magnetic field expand on one side. The discharging belts phenomenon is similar to the Earth's radiation belt, but the mechanism has yet to be understood. A magnetic probe is used to measure the magnetic field expansion distributions, and the results indicate that the magnetic field intensity increases under higher increments of the discharge power.

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.

Propulsion of Active Colloids by Self-Induced Field Gradients.

PubMed

Boymelgreen, Alicia; Yossifon, Gilad; Miloh, Touvia

2016-09-20

Previously, metallodielectric Janus particles have been shown to travel with their dielectric hemisphere forward under low frequency applied electric fields as a result of asymmetric induced-charge electroosmotic flow. Here, it is demonstrated that at high frequencies, well beyond the charge relaxation time of the electric double layer induced around the particle, rather than the velocity decaying to zero, the Janus particles reverse direction, traveling with their metallic hemisphere forward. It is proposed that such motion is the result of a surface force, arising from localized nonuniform electric field gradients, induced by the dual symmetry-breaking of an asymmetric particle adjacent to a wall, which act on the induced dipole of the particle to drive net motion even in a uniform AC field. Although the field is external, since the driving gradient is induced on the particle level, it may be considered an active colloid. We have thus termed this propulsion mechanism "self-dielectrophoresis", to distinguish from traditional dielectrophoresis where the driving nonuniform field is externally fixed and the particle direction is restricted. It is demonstrated theoretically and experimentally that the critical frequency at which the particle reverses direction can be characterized by a nondimensional parameter which is a function of electrolyte concentration and particle size.

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.

Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

NASA Technical Reports Server (NTRS)

Walker, Kevin P.; Freed, Alan D.; Jordan, Eric H.

1993-01-01

Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

International cooperation in the field of space life sciences: European Space Agency's (ESA) perspectives.

PubMed

Oser, H

1989-08-01

International cooperation in life sciences, as in any other of the space research fields, takes place at two distinct levels: scientist to scientist, or agency to agency. This article is more concerned with the agency to agency level, which involves the arrangements made between two partners for the flying of experiments and/or hardware on space missions. International cooperation is inherent to the European Space Agency (ESA), since it consists of 13 member states (Austria, Belgium, Denmark, France, Ireland, Italy, the Netherlands, Norway, Spain, Sweden, Switzerland, United Kingdom, and West Germany) and one associated member, Finland. ESA also has special cooperative arrangements with Canada. Life sciences research in ESA is carried out within the Microgravity Research Program, an optional program to which member states (in this case all but Austria and Ireland) contribute "a la carte," and receive their "share" accordingly. Therefore, many of the activities are naturally linked to international arrangements within the member states, and also to arrangements between the agencies, with life sciences being the dominant activity between NASA and ESA.

Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program

NASA Astrophysics Data System (ADS)

Colò, Gianluca; Cao, Ligang; Van Giai, Nguyen; Capelli, Luigi

2013-01-01

Random Phase Approximation (RPA) calculations are nowadays an indispensable tool in nuclear physics studies. We present here a complete version implemented with Skyrme-type interactions, with the spherical symmetry assumption, that can be used in cases where the effects of pairing correlations and of deformation can be ignored. The full self-consistency between the Hartree-Fock mean field and the RPA excitations is enforced, and it is numerically controlled by comparison with energy-weighted sum rules. The main limitations are that charge-exchange excitations and transitions involving spin operators are not included in this version. Program summaryProgram title: skyrme_rpa (v 1.00) Catalogue identifier: AENF_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENF_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 5531 No. of bytes in distributed program, including test data, etc.: 39435 Distribution format: tar.gz Programming language: FORTRAN-90/95; easily downgradable to FORTRAN-77. Computer: PC with Intel Celeron, Intel Pentium, AMD Athlon and Intel Core Duo processors. Operating system: Linux, Windows. RAM: From 4 MBytes to 150 MBytes, depending on the size of the nucleus and of the model space for RPA. Word size: The code is written with a prevalent use of double precision or REAL(8) variables; this assures 15 significant digits. Classification: 17.24. Nature of problem: Systematic observations of excitation properties in finite nuclear systems can lead to improved knowledge of the nuclear matter equation of state as well as a better understanding of the effective interaction in the medium. This is the case of the nuclear giant resonances and low-lying collective excitations, which can be described as small amplitude collective motions in the framework of

Self field electromagnetism and quantum phenomena

NASA Astrophysics Data System (ADS)

Schatten, Kenneth H.

1994-07-01

Quantum Electrodynamics (QED) has been extremely successful inits predictive capability for atomic phenomena. Thus the greatest hope for any alternative view is solely to mimic the predictive capability of quantum mechanics (QM), and perhaps its usefulness will lie in gaining a better understanding of microscopic phenomena. Many ?paradoxes? and problematic situations emerge in QED. To combat the QED problems, the field of Stochastics Electrodynamics (SE) emerged, wherein a random ?zero point radiation? is assumed to fill all of space in an attmept to explain quantum phenomena, without some of the paradoxical concerns. SE, however, has greater failings. One is that the electromagnetic field energy must be infinit eto work. We have examined a deterministic side branch of SE, ?self field? electrodynamics, which may overcome the probelms of SE. Self field electrodynamics (SFE) utilizes the chaotic nature of electromagnetic emissions, as charges lose energy near atomic dimensions, to try to understand and mimic quantum phenomena. These fields and charges can ?interact with themselves? in a non-linear fashion, and may thereby explain many quantum phenomena from a semi-classical viewpoint. Referred to as self fields, they have gone by other names in the literature: ?evanesccent radiation?, ?virtual photons?, and ?vacuum fluctuations?. Using self fields, we discuss the uncertainty principles, the Casimir effects, and the black-body radiation spectrum, diffraction and interference effects, Schrodinger's equation, Planck's constant, and the nature of the electron and how they might be understood in the present framework. No new theory could ever replace QED. The self field view (if correct) would, at best, only serve to provide some understanding of the processes by which strange quantum phenomena occur at the atomic level. We discuss possible areas where experiments might be employed to test SFE, and areas where future work may lie.

The self-consistent parallel electric field due to electrostatic ion-cyclotron turbulence in downward auroral-current regions of the Earth's magnetosphere. IV

NASA Astrophysics Data System (ADS)

Jasperse, John R.; Basu, Bamandas; Lund, Eric J.; Grossbard, Neil

2010-06-01

The physical processes that determine the self-consistent electric field (E∥) parallel to the magnetic field have been an unresolved problem in magnetospheric physics for over 40 years. Recently, a new multimoment fluid theory was developed for inhomogeneous, nonuniformly magnetized plasma in the guiding-center and gyrotropic approximation that includes the effect of electrostatic, turbulent, wave-particle interactions (see Jasperse et al. [Phys. Plasmas 13, 072903 (2006); Jasperse et al., Phys. Plasmas13, 112902 (2006)]). In the present paper and its companion paper [Jasperse et al., Phys. Plasmas 17, 062903 (2010)], which are intended as sequels to the earlier work, a fundamental model for downward, magnetic field-aligned (Birkeland) currents for quasisteady conditions is presented. The model includes the production of electrostatic ion-cyclotron turbulence in the long-range potential region by an electron, bump-on-tail-driven ion-cyclotron instability. Anomalous momentum transfer (anomalous resistivity) by itself is found to produce a very small contribution to E∥; however, the presence of electrostatic, ion-cyclotron turbulence has a very large effect on the altitude dependence of the entire quasisteady solution. Anomalous energy transfer (anomalous heating and cooling) modifies the density, drift, and temperature altitude profiles and hence the generalized parallel-pressure gradients and mirror forces in the electron and ion momentum-balance equations. As a result, |E∥| is enhanced by nearly a factor of 40 compared to its value when turbulence is absent. The space-averaged potential increase associated with the strong double layer at the bottom of the downward-current sheet is estimated using the FAST satellite data and the multimoment fluid theory.

The concept of coupling impedance in the self-consistent plasma wake field excitation

NASA Astrophysics Data System (ADS)

Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.

2016-09-01

Within the framework of the Vlasov-Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.

Self-consistent current sheet structures in the quiet-time magnetotail

NASA Technical Reports Server (NTRS)

Holland, Daniel L.; Chen, James

1993-01-01

The structure of the quiet-time magnetotail is studied using a test particle simulation. Vlasov equilibria are obtained in the regime where v(D) = E(y) c/B(z) is much less than the ion thermal velocity and are self-consistent in that the current and magnetic field satisfy Ampere's law. Force balance between the plasma and magnetic field is satisfied everywhere. The global structure of the current sheet is found to be critically dependent on the source distribution function. The pressure tensor is nondiagonal in the current sheet with anisotropic temperature. A kinetic mechanism is proposed whereby changes in the source distribution results in a thinning of the current sheet.

A Simulation Model for Drift Resistive Ballooning Turbulence Examining the Influence of Self-consistent Zonal Flows

NASA Astrophysics Data System (ADS)

Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

2015-11-01

Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. 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 (LLNL-ABS-674950).

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors

NASA Astrophysics Data System (ADS)

Fales, B. Scott; Shu, Yinan; Levine, Benjamin G.; Hohenstein, Edward G.

2017-09-01

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

Complete active space configuration interaction from state-averaged configuration interaction singles natural orbitals: Analytic first derivatives and derivative coupling vectors.

PubMed

Fales, B Scott; Shu, Yinan; Levine, Benjamin G; Hohenstein, Edward G

2017-09-07

A new complete active space configuration interaction (CASCI) method was recently introduced that uses state-averaged natural orbitals from the configuration interaction singles method (configuration interaction singles natural orbital CASCI, CISNO-CASCI). This method has been shown to perform as well or better than state-averaged complete active space self-consistent field for a variety of systems. However, further development and testing of this method have been limited by the lack of available analytic first derivatives of the CISNO-CASCI energy as well as the derivative coupling between electronic states. In the present work, we present a Lagrangian-based formulation of these derivatives as well as a highly efficient implementation of the resulting equations accelerated with graphical processing units. We demonstrate that the CISNO-CASCI method is practical for dynamical simulations of photochemical processes in molecular systems containing hundreds of atoms.

Self-assembly behavior of pH- and thermosensitive amphiphilic triblock copolymers in solution: experimental studies and self-consistent field theory simulations.

PubMed

Cai, Chunhua; Zhang, Liangshun; Lin, Jiaping; Wang, Liquan

2008-10-09

We investigated, both experimentally and theoretically, the self-assembly behaviors of pH- and thermosensitive poly(L-glutamic acid)- b-poly(propylene oxide)-b-poly(L-glutamic acid) (PLGA-b-PPO-b-PLGA) triblock copolymers in aqueous solution by means of transmission electron microscopy (TEM), scanning electron microscopy (SEM), dynamic light scattering (DLS), circular dichroism (CD), and self-consistent field theory (SCFT) simulations. Vesicles were observed when the hydrophilic PLGA block length is shorter or the pH value of solution is lower. The vesicles were found to transform to spherical micelles when the PLGA block length increases or its conformation changes from helix to coil with increasing the pH value. In addition, increasing temperature gives rise to a decrease in the size of aggregates, which is related to the dehydration of the PPO segments at higher temperatures. The SCFT simulation results show that the vesicles transform to the spherical micelles with increasing the fraction or statistical length of A block in model ABA triblock copolymer, which corresponds to the increase in the PLGA length or its conformation change from helix to coil in experiments, respectively. The SCFT calculations also provide chain distribution information in the aggregates. On the basis of both experimental and SCFT results, the mechanism of the structure change of the PLGA- b-PPO- b-PLGA aggregates was proposed.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction.

PubMed

Granovsky, Alexander A

2015-12-21

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Communication: An efficient approach to compute state-specific nuclear gradients for a generic state-averaged multi-configuration self consistent field wavefunction

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

Granovsky, Alexander A., E-mail: alex.granovsky@gmail.com

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometry optimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

Twistor encoding of Lienard--Wiechert fields in Minkowski space-time

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

Porter, J.R.

1985-03-01

The twistor encoding of the anti-self-dual Lienard--Wiechert field on Minkowski space-time yields a considerably richer structure than that of the Coulomb field encoding due to the presence of a nonzero radiation field. The combination of advanced and retarded transverse fields together with the longitudinal field and the individual aspects of these fields provides this structure. Higher-order longitudinal moments can be incorporated so that general longitudinal fields can be given a twistor description.

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.

A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field Convergence.

PubMed

Li, Haichen; Yaron, David J

2016-11-08

A least-squares commutator in the iterative subspace (LCIIS) approach is explored for accelerating self-consistent field (SCF) calculations. LCIIS is similar to direct inversion of the iterative subspace (DIIS) methods in that the next iterate of the density matrix is obtained as a linear combination of past iterates. However, whereas DIIS methods find the linear combination by minimizing a sum of error vectors, LCIIS minimizes the Frobenius norm of the commutator between the density matrix and the Fock matrix. This minimization leads to a quartic problem that can be solved iteratively through a constrained Newton's method. The relationship between LCIIS and DIIS is discussed. Numerical experiments suggest that LCIIS leads to faster convergence than other SCF convergence accelerating methods in a statistically significant sense, and in a number of cases LCIIS leads to stable SCF solutions that are not found by other methods. The computational cost involved in solving the quartic minimization problem is small compared to the typical cost of SCF iterations and the approach is easily integrated into existing codes. LCIIS can therefore serve as a powerful addition to SCF convergence accelerating methods in computational quantum chemistry packages.

A Redshift Survey of IRAS Galaxies. II. Methods for Determining Self-consistent Velocity and Density Fields: Erratum

NASA Astrophysics Data System (ADS)

Yahil, Amos; Strauss, Michael A.; Davis, Marc; Huchra, John P.

1991-11-01

In the paper, "A Redshift Survey of IRAS Galaxies. II. Methods for Determining Self-consistent Velocity and Density Fields" by Amos Yahil, Michael A. Strauss, Marc Davis, and John P. Huchra (ApJ, 372,380 [1991]), Figures 14 and 15 were presented out of order, with their legends reversed. Thus, the figure at the bottom of page 391 is Figure 15, and should have the legend: "Fig. 15.-As in Fig. 13, for the method 3 results." The figure at the top of page 392 is Figure 14, and should have the legend: "Fig. 14.-Plot in Galactic coordinates of the quantity V_diff_ for galaxies within 3000 km s^-1^ of the LG. The symbol size is proportional to V_diff_ - 400 km s^-1^, which measures the deviation of the redshift- distance relation along the line of sight to that galaxy from pure Hubble flow."

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.

Shape, zonal winds and gravitational field of Jupiter: a fully self-consistent, multi-layered model

NASA Astrophysics Data System (ADS)

Schubert, Gerald; Kong, Dali; Zhang, Keke

2016-10-01

We construct a three-dimensional, finite-element, fully self-consistent, multi-layered,non-spheroidal model of Jupiter consisting of an inner core, a metallic electrically conducting dynamo region and an outer molecular electrically insulating envelope. We assume that the Jovian zonal winds are on cylinders parallel to the rotation axis but, due to the effect of magnetic braking, are confined within the outer molecular envelope. Two related calculations are carried out. The first provides an accurate description of the shape and internal density profile of Jupiter; the effect of rotational distortion is not treated as a small perturbation on a spherically symmetric state. This calculation determines the density, size and shape of the inner core, the irregular shape of the 1-bar pressure level, and the internal structure of Jupiter; the full effect of rotational distortion, without the influence of the zonal winds, is accounted for. Our multi-layered model is able to produce the known mass, the known equatorial and polar radii, and the known zonal gravitational coefficient J2 of Jupiter within their error bars; it also yields the coefficients J4 and J6 within about 5% accuracy, and the core equatorial radius 0.09RJ containing 3.73 Earth masses.The second calculation determines the variation of the gravitational field caused solely by the effect of the zonal winds on the rotationally distorted non-spheroidal Jupiter. Four different cases, ranging from a deep wind profile to a very shallow profile, are considered and implications for accurate interpretation of the zonal gravitational coefficients expected from the Juno mission are discussed.

Space activities in 2009/2010

NASA Astrophysics Data System (ADS)

Pagkratis, Spyros

2011-09-01

The global financial crisis of 2008 has created an economic environment unfavourable to public and corporate economic activity alike, which could not have left space activities unaffected. However, the effects of the crisis upon the space sector have been so far less damaging than anticipated. The following paper presents recent developments in the field of space policies, institutional budgets and commercial activity worldwide, in an effort to improve the understanding of the new trends in commercial and public space activities. It particularly explores the strategies followed by space stakeholders in different countries and regions in order to pursue their planned space programmes in view of difficult financial conditions. Finally, it highlights the differences in the outlook of space activities between established and emerging space-faring nations and attempts to explore their medium-term consequences on an international level. For this purpose, it was based on research conducted in the framework of a recent ESPI report on "Space Policies, Issues and trends in 2009/2010".

A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

NASA Astrophysics Data System (ADS)

Ochsenfeld, Christian; Head-Gordon, Martin

1997-05-01

To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size ( M), in case of D-CPSCF for all O( M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms.

Magnetic space-based field measurements

NASA Technical Reports Server (NTRS)

Langel, R. A.

1981-01-01

Because the near Earth magnetic field is a complex combination of fields from outside the Earth of fields from its core and of fields from its crust, measurements from space prove to be the only practical way to obtain timely, global surveys. Due to difficulty in making accurate vector measurements, early satellites such as Sputnik and Vanguard measured only the magnitude survey. The attitude accuracy was 20 arc sec. Both the Earth's core fields and the fields arising from its crust were mapped from satellite data. The standard model of the core consists of a scalar potential represented by a spherical harmonics series. Models of the crustal field are relatively new. Mathematical representation is achieved in localized areas by arrays of dipoles appropriately located in the Earth's crust. Measurements of the Earth's field are used in navigation, to map charged particles in the magnetosphere, to study fluid properties in the Earth's core, to infer conductivity of the upper mantels, and to delineate regional scale geological features.

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

Latin American space activities based on different infrastructures

NASA Astrophysics Data System (ADS)

Gall, Ruth

The paper deals with recent basic space research and space applications in several Latin-American countries. It links space activities with national scientific and institutional infrastructures and stresses the importance of interdisciplinary space programs, that can play a major role in the developing countries achievement of self reliance in space matters.

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

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

Liang, Yufeng; Vinson, John; Pemmaraju, Sri

Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can bemore » rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.« less

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory

DOE PAGES

Liang, Yufeng; Vinson, John; Pemmaraju, Sri; ...

2017-03-03

Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can bemore » rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.« less

Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.

PubMed

Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David

2017-03-03

Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

Liking for Evaluators: Consistency and Self-Esteem Theories

ERIC Educational Resources Information Center

Regan, Judith Weiner

1976-01-01

Consistency and self-esteem theories make contrasting predictions about the relationship between a person's self-evaluation and his liking for an evaluator. Laboratory experiments confirmed predictions about these theories. (Editor/RK)

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.

Artificial magnetic field for the space station (Protecting space stations in future space missions)

NASA Astrophysics Data System (ADS)

Ahmadi Tara, Miss

Problem Explanation Strong solar storms and cosmic rays make great disturbances for equip-ment outside the magnetosphere. Also these disturbances are so harmful for biological process of living cells. If one decides to stay more outside the Earth, one's healthy is in a great danger. To investigate space station situation against strong solar storms, 5 recent strong solar storms have been selected. Dst of these storms are more than -300 nT. Each one of these storms has an accurate danger percentage. These data has been shown in Tab I. Tab I. strong solar storms during 1989-2003 and their danger percentage for space equipments and astronauts on outside the magnetic field As has been shown in Tab I. these strong storms are so dangerous and make problem for human outside the Earth layers. Basic on [13] solar activities in next century will be more than this century. That paper shows that the average number of sunspots in this century is less than 77 and this average will be more than 150 sunspots in a century. So we have only 70 years to prepare a suitable space station in other wise building this centre wills has many problem such as health security and long travels. Method explanation Only method to face with energetic particles is magnetic field. Space station is bereft of strong magnetic field to protect herself from energetic particles that released from the Sun and other types of stars in other galaxies (cosmic rays). Therefore the existence of an artificial magnetic field is necessary, this is not important that this field will be for the space station or its inner space because this field performs as magnetosphere. It does not allow energetic particles to enter the field. Also this field loads up to solar magnetic field as magnetosphere. Position of this artificial field is not important because basic on the simulations this field could repulse 85.6Modeling Important feature of this artificial field is its situation against solar magnetic field, i.e. these

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

Peripersonal space as the space of the bodily self.

PubMed

Noel, Jean-Paul; Pfeiffer, Christian; Blanke, Olaf; Serino, Andrea

2015-11-01

Bodily self-consciousness (BSC) refers to experience of one's self as located within an owned body (self-identification) and as occupying a specific location in space (self-location). BSC can be altered through multisensory stimulation, as in the Full Body Illusion (FBI). If participants view a virtual body from a distance being stroked, while receiving synchronous tactile stroking on their physical body, they feel as if the virtual body were their own and they experience, subjectively, to drift toward the virtual body. Here we hypothesized that--while normally the experience of the body in space depends on the integration of multisensory body-related signals within a limited space surrounding the body (i.e. peripersonal space, PPS)--during the FBI the boundaries of PPS would shift toward the virtual body, that is, toward the position of experienced self-location. To test this hypothesis, we used synchronous visuo-tactile stroking to induce the FBI, as contrasted with a control condition of asynchronous stroking. Concurrently, we applied an audio-tactile interaction paradigm to estimate the boundaries of PPS. PPS was measured in front of and behind the participants' body as the distance where tactile information interacted with auditory stimuli looming in space toward the participant's physical body. We found that during synchronous stroking, i.e. when participants experienced the FBI, PPS boundaries extended in the front-space, toward the avatar, and concurrently shrunk in the back-space, as compared to the asynchronous stroking control condition, when FBI was induced. These findings support the view that during the FBI, PPS boundaries translate toward the virtual body, such that the PPS representation shifts from being centered at the location of the physical body to being now centered at the subjectively experienced location of the self. Copyright © 2015 Elsevier B.V. All rights reserved.

Peripersonal Space as the space of the Bodily Self

PubMed Central

Noel, Jean-Paul; Pfeiffer, Christian; Blanke, Olaf; Serino, Andrea

2016-01-01

Bodily self-consciousness (BSC) refers to experience of our self as located within an owned body (self-identification) and as occupying a specific location in space (self-location). BSC can be altered through multisensory stimulation, as in the Full Body Illusion (FBI). If participants view a virtual body from a distance being stroked, while receiving synchronous tactile stroking on their physical body, they feel such as the virtual body were their own and they experience, subjectively, to drift toward the virtual body. Here we hypothesized that - while normally the experience of the body in space depends on the integration of multisensory body-related signals within a limited space surrounding the body (i.e. peripersonal space, PPS) - during the FBI the boundaries of PPS would shift toward the virtual body, that is toward the position of self-location. To test this hypothesis, we used synchronous visuo-tactile stroking to induce the FBI, as contrasted with a control condition of asynchronous stroking. Concurrently, we applied an audio-tactile interaction paradigm to estimate the boundaries of PPS. PPS was measured in front of and behind the participants' body as the distance where tactile information interacted with auditory stimuli looming in space toward the participant's physical body. We found that during synchronous stroking, i.e. when participants experienced the FBI, PPS boundaries extended in the front-space, toward the avatar, and concurrently shrunk in the back-space, as compared to the asynchronous stroking control condition, where no FBI was induced. These findings support the view that during the FBI, PPS boundaries translate toward the virtual body, such that the PPS representation shifts from being centered at the location of the physical body to being now centered at the subjectively experienced location of the self. PMID:26231086

The context of empowerment and self-care within the field of diabetes.

PubMed

Scambler, Sasha; Newton, Paul; Asimakopoulou, Koula

2014-11-01

There is a growing emphasis within the diabetes literature on the importance of empowerment as a way of encouraging people to take control of and responsibility for the successful management of their disease. Patients are actively encouraged to become active participants in their care, and there is an expectation that health-care professionals will facilitate this process. This article uses Bourdieu's concept of field, as a bounded social space in which actors conduct their lives day-to-day, to explore the context within which issues of empowerment are addressed and negotiated. The practice of empowerment within the biologically defined and biomedically 'policed' field of diabetes is explored using empirical data from a study of diabetes health-care professionals' understanding and practices around empowerment. It is concluded that rather than promoting active self-management and empowerment, the nature of the field of diabetes, and in particular its privileging of the biomedical, can mitigate against people with diabetes negotiating the field effectively and taking control of the disease and its management. © The Author(s) 2014.

Self-Consistent Theory of Shot Noise Suppression in Ballistic Conductors

NASA Astrophysics Data System (ADS)

Bulashenko, O. M.; Rubí, J. M.; Kochelap, V. A.

Shot-noise measurements become a fundamental tool to probe carrier interactions in mesoscopic systems [1]. A matter of particular interest is the significance of Coulomb interaction which may keep nearby electrons more regularly spaced rather than strictly at random and lead to the noise reduction. That effect occurs in different physical situations. Among them are charge-limited ballistic transport, resonant tunneling, single-electron tunneling, etc. In this communication we address the problem of Coulomb correlations in ballistic conductors under the space-charge-limited transport conditions, and present for the first time a semiclassical self-consistent theory of shot noise in these conductors by solving analytically the kinetic equation coupled self-consistently with a Poisson equation. Basing upon this theory, exact results for current noise in a two-terminal ballistic conductor under the action of long-range Coulomb correlations has been derived. The noise reduction factor (in respect to the uncorrelated value) is obtained in a closed analytical form for a full range of biases ranging from thermal to shot-noise limits which describe perfectly the results of the Monte Carlo simulations for a nondegenerate electron gas [2]. The magnitude of the noise reduction exceeds 0.01, which is of interest from the point of view of possible applications. Using these analytical results one may estimate a relative contribution to the noise from different groups of carriers (in energy space and/or real space) and to investigate in great detail the correlations between different groups of carriers. This leads us to suggest an electron energy spectroscopy experiment to probe the Coulomb correlations in ballistic conductors. Indeed, while the injected carriers are uncorrelated, those in the volume of the conductor are strongly correlated, as follows from the derived formulas for the fluctuation of the distribution function. Those correlations may be observed experimentally by

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.

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.

Phase-field simulation of microstructure formation in technical castings - A self-consistent homoenthalpic approach to the micro-macro problem

NASA Astrophysics Data System (ADS)

Böttger, B.; Eiken, J.; Apel, M.

2009-10-01

Performing microstructure simulation of technical casting processes suffers from the strong interdependency between latent heat release due to local microstructure formation and heat diffusion on the macroscopic scale: local microstructure formation depends on the macroscopic heat fluxes and, in turn, the macroscopic temperature solution depends on the latent heat release, and therefore on the microstructure formation, in all parts of the casting. A self-consistent homoenthalpic approximation to this micro-macro problem is proposed, based on the assumption of a common enthalpy-temperature relation for the whole casting which is used for the description of latent heat production on the macroscale. This enthalpy-temperature relation is iteratively obtained by phase-field simulations on the microscale, thus taking into account the specific morphological impact on the latent heat production. This new approach is discussed and compared to other approximations for the coupling of the macroscopic heat flux to complex microstructure models. Simulations are performed for the binary alloy Al-3at%Cu, using a multiphase-field solidification model which is coupled to a thermodynamic database. Microstructure formation is simulated for several positions in a simple model plate casting, using a one-dimensional macroscopic temperature solver which can be directly coupled to the microscopic phase-field simulation tool.

A self-consistent two-fluid model of a magnetized plasma-wall transition

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

Gyergyek, T.; Jožef Stefan Institute, Jamova 39, P.O. Box 100, 1000 Ljubljana; Kovačič, J.

A self-consistent one-dimensional two-fluid model of the magnetized plasma-wall transition is presented. The model includes magnetic field, elastic collisions between ions and electrons, and creation/annihilation of charged particles. Two systems of differential equations are derived. The first system describes the whole magnetized plasma-wall transition region, which consists of the pre-sheath, the magnetized pre-sheath (Chodura layer), and the sheath, which is not neutral, but contains a positive space charge. The second system of equations describes only the neutral part of the plasma-wall transition region—this means only the pre-sheath and the Chodura layer, but not also the sheath. Both systems are solvedmore » numerically. The first system of equations has two singularities. The first occurs when ion velocity in the direction perpendicularly to the wall drops below the ion thermal velocity. The second occurs when the electron velocity in the direction perpendicularly to the wall exceeds the electron thermal velocity. The second system of differential equations only has one singularity, which has also been derived analytically. For finite electron to ion mass ratio, the integration of the second system always breaks down before the Bohm criterion is fulfilled. Some properties of the first system of equations are examined. It is shown that the increased collision frequency demagnetizes the plasma. On the other hand, if the magnetic field is so strong that the ion Larmor radius and the Debye length are comparable, the electron velocity in the direction perpendicularly to the wall reaches the electron thermal velocity before the ion velocity in the direction perpendicularly to the wall reaches the ion sound velocity. In this case, the integration of the model equations breaks down before the Bohm criterion is fulfilled and the sheath is formed.« less

Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory

NASA Astrophysics Data System (ADS)

Phillips, Jordan J.; Zgid, Dominika

2014-06-01

We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.

Self-Consistent Field Theories for the Role of Large Length-Scale Architecture in Polymers

NASA Astrophysics Data System (ADS)

Wu, David

At large length-scales, the architecture of polymers can be described by a coarse-grained specification of the distribution of branch points and monomer types within a molecule. This includes molecular topology (e.g., cyclic or branched) as well as distances between branch points or chain ends. Design of large length-scale molecular architecture is appealing because it offers a universal strategy, independent of monomer chemistry, to tune properties. Non-linear analogs of linear chains differ in molecular-scale properties, such as mobility, entanglements, and surface segregation in blends that are well-known to impact rheological, dynamical, thermodynamic and surface properties including adhesion and wetting. We have used Self-Consistent Field (SCF) theories to describe a number of phenomena associated with large length-scale polymer architecture. We have predicted the surface composition profiles of non-linear chains in blends with linear chains. These predictions are in good agreement with experimental results, including from neutron scattering, on a range of well-controlled branched (star, pom-pom and end-branched) and cyclic polymer architectures. Moreover, the theory allows explanation of the segregation and conformations of branched polymers in terms of effective surface potentials acting on the end and branch groups. However, for cyclic chains, which have no end or junction points, a qualitatively different topological mechanism based on conformational entropy drives cyclic chains to a surface, consistent with recent neutron reflectivity experiments. We have also used SCF theory to calculate intramolecular and intermolecular correlations for polymer chains in the bulk, dilute solution, and trapped at a liquid-liquid interface. Predictions of chain swelling in dilute star polymer solutions compare favorably with existing PRISM theory and swelling at an interface helps explain recent measurements of chain mobility at an oil-water interface. In collaboration

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.

Open-ended formulation of self-consistent field response theory with the polarizable continuum model for solvation.

PubMed

Di Remigio, Roberto; Beerepoot, Maarten T P; Cornaton, Yann; Ringholm, Magnus; Steindal, Arnfinn Hykkerud; Ruud, Kenneth; Frediani, Luca

2016-12-21

The study of high-order absorption properties of molecules is a field of growing importance. Quantum-chemical studies can help design chromophores with desirable characteristics. Given that most experiments are performed in solution, it is important to devise a cost-effective strategy to include solvation effects in quantum-chemical studies of these properties. We here present an open-ended formulation of self-consistent field (SCF) response theory for a molecular solute coupled to a polarizable continuum model (PCM) description of the solvent. Our formulation relies on the open-ended, density matrix-based quasienergy formulation of SCF response theory of Thorvaldsen, et al., [J. Chem. Phys., 2008, 129, 214108] and the variational formulation of the PCM, as presented by Lipparini et al., [J. Chem. Phys., 2010, 133, 014106]. Within the PCM approach to solvation, the mutual solute-solvent polarization is represented by means of an apparent surface charge (ASC) spread over the molecular cavity defining the solute-solvent boundary. In the variational formulation, the ASC is an independent, variational degree of freedom. This allows us to formulate response theory for molecular solutes in the fixed-cavity approximation up to arbitrary order and with arbitrary perturbation operators. For electric dipole perturbations, pole and residue analyses of the response functions naturally lead to the identification of excitation energies and transition moments. We document the implementation of this approach in the Dalton program package using a recently developed open-ended response code and the PCMSolver libraries and present results for one-, two-, three-, four- and five-photon absorption processes of three small molecules in solution.

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.

Aeronautics and Space Report of the President: Fiscal Year 1998 Activities

NASA Technical Reports Server (NTRS)

1999-01-01

The National Aeronautics and Space Act of 1958 directed the annual Aeronautics and Space Report to include a "comprehensive description of the programmed activities and the accomplishments of all agencies of the United States in the field of aeronautics and space activities during the preceding calendar year. In recent years, the reports have been prepared on a fiscal year (FY) basis, consistent with the budgetary period now used in programs of the Federal Government. This year's report covers activities that took place from October 1, 1997, through September 30, 1998. The activities of agencies included are NASA, the Department of Defense, The Federal Aviation Administration, the Department of Commerce, the Department of the Interior, the Federal Communications Commission, the Department of Agriculture, the National Science Foundation, the Department of State, the Department of Energy, the Smithsonian Institution, the Arms Control and Disarmament Agency, the Environmental Protection Agency, and the U.S. Information Agency. Appendices cover the U.S. Government Spacecraft Record, World Record of Space Launches Successful in Attaining Earth Orbit or Beyond , Successful Launches to Orbit on U.S. Launch Vehicles, October 1, 1997-September 30, 1998, U.S. and Russian Human Space Flights, 1961-September 30, 1998, U.S. Space Launch Vehicles, Space Activities of the U.S. Government-Historical Budget Summary, Space Activities of the U.S. Government-Budget Authority in Equivalent FY 1998 Dollars, Federal Space Activities Budget, Federal Aeronautics Budget, and a glossary

The Nonlinear Field Space Theory

NASA Astrophysics Data System (ADS)

Mielczarek, Jakub; Trześniewski, Tomasz

2016-08-01

In recent years the idea that not only the configuration space of particles, i.e. spacetime, but also the corresponding momentum space may have nontrivial geometry has attracted significant attention, especially in the context of quantum gravity. The aim of this letter is to extend this concept to the domain of field theories, by introducing field spaces (i.e. phase spaces of field values) that are not affine spaces. After discussing the motivation and general aspects of our approach we present a detailed analysis of the prototype (quantum) Nonlinear Field Space Theory of a scalar field on the Minkowski background. We show that the nonlinear structure of a field space leads to numerous interesting predictions, including: non-locality, generalization of the uncertainty relations, algebra deformations, constraining of the maximal occupation number, shifting of the vacuum energy and renormalization of the charge and speed of propagation of field excitations. Furthermore, a compact field space is a natural way to implement the ;Principle of finiteness; of physical theories, which once motivated the Born-Infeld theory. Thus the presented framework has a variety of potential applications in the theories of fundamental interactions (e.g. quantum gravity), as well as in condensed matter physics (e.g. continuous spin chains), and can shed new light on the issue of divergences in quantum field theories.

Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme.

PubMed

Hrdá, Marcela; Kulich, Tomáš; Repiský, Michal; Noga, Jozef; Malkina, Olga L; Malkin, Vladimir G

2014-09-05

A recently developed Thouless-expansion-based diagonalization-free approach for improving the efficiency of self-consistent field (SCF) methods (Noga and Šimunek, J. Chem. Theory Comput. 2010, 6, 2706) has been adapted to the four-component relativistic scheme and implemented within the program package ReSpect. In addition to the implementation, the method has been thoroughly analyzed, particularly with respect to cases for which it is difficult or computationally expensive to find a good initial guess. Based on this analysis, several modifications of the original algorithm, refining its stability and efficiency, are proposed. To demonstrate the robustness and efficiency of the improved algorithm, we present the results of four-component diagonalization-free SCF calculations on several heavy-metal complexes, the largest of which contains more than 80 atoms (about 6000 4-spinor basis functions). The diagonalization-free procedure is about twice as fast as the corresponding diagonalization. Copyright © 2014 Wiley Periodicals, Inc.

Efficient self-consistency for magnetic tight binding

NASA Astrophysics Data System (ADS)

Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.

2011-06-01

Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very

Computation of the bluff-body sound generation by a self-consistent mean flow formulation

NASA Astrophysics Data System (ADS)

Fani, A.; Citro, V.; Giannetti, F.; Auteri, F.

2018-03-01

The sound generated by the flow around a circular cylinder is numerically investigated by using a finite-element method. In particular, we study the acoustic emissions generated by the flow past the bluff body at low Mach and Reynolds numbers. We perform a global stability analysis by using the compressible linearized Navier-Stokes equations. The resulting direct global mode provides detailed information related to the underlying hydrodynamic instability and data on the acoustic field generated. In order to recover the intensity of the produced sound, we apply the self-consistent model for non-linear saturation proposed by Mantič-Lugo, Arratia, and Gallaire ["Self-consistent mean flow description of the nonlinear saturation of the vortex shedding in the cylinder wake," Phys. Rev. Lett. 113, 084501 (2014)]. The application of this model allows us to compute the amplitude of the resulting linear mode and the effects of saturation on the mode structure and acoustic field. Our results show excellent agreement with those obtained by a full compressible simulation direct numerical simulation and those derived by the application of classical acoustic analogy formulations.

Generalized Landau Equation for a System with a Self-Consistent Mean Field - Derivation from an N-Particle Liouville Equation

NASA Astrophysics Data System (ADS)

Kandrup, H.

1981-02-01

Assume that the evolution of a system is determined by an N-particle Liouville equation. Suppose, moreover, that the particles which compose the system interact via a long range force like gravity so that the system will be spatially inhomogeneous. In this case, the mean force acting upon a test particle does not vanish, so that one wishes to isolate a self-consistent mean field and distinguish its "systematic" effects from the effects of "fluctuations." This is done here. The time-dependent projection operator formalism of Willis and Picard is used to obtain an exact equation for the time evolution of an appropriately defined one-particle probability density. If one implements the assumption that the "fluctuation" time scale is much shorter than both the relaxation and dynamical time scales, this exact equation can be approximated as a closed Markovian equation. In the limiting case of spatial homogeneity, one recovers precisely the standard Landau equation, which is customarily derived by a stochastic binary-encounter argument. This equation is contrasted with the standard heuristic equation for a mean field theory, as formulated for a Newtonian r-1 gravitational potential in stellar dynamics.

Computationally efficient simulation of electrical activity at cell membranes interacting with self-generated and externally imposed electric fields

NASA Astrophysics Data System (ADS)

Agudelo-Toro, Andres; Neef, Andreas

2013-04-01

Objective. We present a computational method that implements a reduced set of Maxwell's equations to allow simulation of cells under realistic conditions: sub-micron cell morphology, a conductive non-homogeneous space and various ion channel properties and distributions. Approach. While a reduced set of Maxwell's equations can be used to couple membrane currents to extra- and intracellular potentials, this approach is rarely taken, most likely because adequate computational tools are missing. By using these equations, and introducing an implicit solver, numerical stability is attained even with large time steps. The time steps are limited only by the time development of the membrane potentials. Main results. This method allows simulation times of tens of minutes instead of weeks, even for complex problems. The extracellular fields are accurately represented, including secondary fields, which originate at inhomogeneities of the extracellular space and can reach several millivolts. We present a set of instructive examples that show how this method can be used to obtain reference solutions for problems, which might not be accurately captured by the traditional approaches. This includes the simulation of realistic magnitudes of extracellular action potential signals in restricted extracellular space. Significance. The electric activity of neurons creates extracellular potentials. Recent findings show that these endogenous fields act back onto the neurons, contributing to the synchronization of population activity. The influence of endogenous fields is also relevant for understanding therapeutic approaches such as transcranial direct current, transcranial magnetic and deep brain stimulation. The mutual interaction between fields and membrane currents is not captured by today's concepts of cellular electrophysiology, including the commonly used activation function, as those concepts are based on isolated membranes in an infinite, isopotential extracellular space. The

A high-performance electric field detector for space missions

NASA Astrophysics Data System (ADS)

Badoni, D.; Ammendola, R.; Bertello, I.; Cipollone, P.; Conti, L.; De Santis, C.; Diego, P.; Masciantonio, G.; Picozza, P.; Sparvoli, R.; Ubertini, P.; Vannaroni, G.

2018-04-01

We present the prototype of an Electric Field Detector (EFD) for space applications, that has been developed in the framework of the Chinese-Italian collaboration on the CSES (China Seismo-Electromagnetic Satellite) forthcoming missions. In particular CSES-1 will be placed in orbit in the early 2018. The detector consists of spherical probes designed to be installed at the tips of four booms deployed from a 3-axes stabilized satellite. The instrument has been conceived for space-borne measurements of electromagnetic phenomena such as ionospheric waves, lithosphere-atmosphere-ionosphere-magnetosphere coupling and anthropogenic electromagnetic emissions. The detector allows to measure electric fields in a wide band of frequencies extending from quasi-DC up to about 4 MHz , with a sensitivity of the order of 1 μV / m in the ULF band. With these bandwidth and sensitivity, the described electric field detector represents a very performing and updated device for electric field measurements in space.

Canadian Activities in Space Debris Mitigation Technologies

NASA Astrophysics Data System (ADS)

Nikanpour, Darius; Jiang, Xin Xiang; Goroshin, Samuel; Haddad, Emile; Kruzelecky, Roman; Hoa, Suong; Merle, Philippe; Kleiman, Jacob; Gendron, Stephane; Higgins, Andrew; Jamroz, Wes

The space environment, and in particular the Low Earth Orbit (LEO), is becoming increasingly populated with space debris which include fragments of dysfunctional spacecraft parts and materials traveling at speeds up to 15 km per second. These pose an escalating potential threat to LEO spacecraft, the international space station, and manned missions. This paper presents the Canadian activities to address the concerns over space debris in terms of debris mitigation measures and technologies; these include novel spacecraft demise technologies to safely decommission the spacecraft at the end of the mission, integrated self-healing material technologies for spacecraft structures to facilitate self-repair and help maintain the spacecraft structural and thermal performance, hypervelocity ground test capability to predict the impact of space debris on spacecraft performance, and ways of raising awareness within the space community through participation in targeted Science and Technology conferences and international forums.

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

NASA Astrophysics Data System (ADS)

Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

2017-10-01

We present a code implementing the linearized quasiparticle self-consistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method. Program Files doi:http://dx.doi.org/10.17632/cpchkfty4w.1 Licensing provisions: GNU General Public License Programming language: Fortran 90 External routines/libraries: BLAS, LAPACK, MPI (optional) Nature of problem: Direct implementation of the GW method scales as N4 with the system size, which quickly becomes prohibitively time consuming even in the modern computers. Solution method: We implemented the GW approach using a method that switches between real space and momentum space representations. Some operations are faster in real space, whereas others are more computationally efficient in the reciprocal space. This makes our approach scale as N3. Restrictions: The limiting factor is usually the memory available in a computer. Using 10 GB/core of memory allows us to study the systems up to 15 atoms per unit cell.

Polarizable continuum model associated with the self-consistent-reaction field for molecular adsorbates at the interface.

PubMed

Wang, Jing-Bo; Ma, Jian-Yi; Li, Xiang-Yuan

2010-01-07

In this work, a new procedure has been developed in order to realize the self-consistent-reaction field computation for interfacial molecules. Based on the extension of the dielectric polarizable continuum model, the quantum-continuum calculations for interfacial molecules have been carried out. This work presents an investigation into how the molecular structure influences the adsorbate-solvent interaction and consequently alters the orientation angle at the air/water interface. Taking both electrostatic and non-electrostatic energies into account, we investigate the orientation behavior of three interfacial molecules, 2,6-dimethyl-4-hydroxy-benzonitrile, 3,5-dimethyl-4-hydroxy-benzonitrile and p-cyanophenol, at the air/water interface. The results show that the hydrophilic hydroxyl groups in 2,6-dimethyl-4-hydroxy-benzonitrile and in p-cyanophenol point from the air to the water side, but the hydroxyl group in 3,5-dimethyl-4-hydroxy-benzonitrile takes the opposite direction. Our detailed analysis reveals that the opposite orientation of 3,5-dimethyl-4-hydroxy-benzonitrile results mainly from the cavitation energy. The different orientations of the hydrophilic hydroxyl group indicate the competition of electrostatic and cavitation energies. The theoretical prediction gives a satisfied explanation of the most recent sum frequency generation measurement for these molecules at the interface.

Singular trajectories: space-time domain topology of developing speckle fields

NASA Astrophysics Data System (ADS)

Vasil'ev, Vasiliy; Soskin, Marat S.

2010-02-01

It is shown the space-time dynamics of optical singularities is fully described by singularities trajectories in space-time domain, or evolution of transverse coordinates(x, y) in some fixed plane z0. The dynamics of generic developing speckle fields was realized experimentally by laser induced scattering in LiNbO3:Fe photorefractive crystal. The space-time trajectories of singularities can be divided topologically on two classes with essentially different scenario and duration. Some of them (direct topological reactions) consist from nucleation of singularities pair at some (x, y, z0, t) point, their movement and annihilation. They possess form of closed loops with relatively short time of existence. Another much more probable class of trajectories are chain topological reactions. Each of them consists from sequence of links, i.e. of singularities nucleation in various points (xi yi, ti) and following annihilation of both singularities in other space-time points with alien singularities of opposite topological indices. Their topology and properties are established. Chain topological reactions can stop on the borders of a developing speckle field or go to infinity. Examples of measured both types of topological reactions for optical vortices (polarization C points) in scalar (elliptically polarized) natural developing speckle fields are presented.

The Helioseismic and Magnetic Imager (HMI) Vector Magnetic Field Pipeline: SHARPs - Space-Weather HMI Active Region Patches

NASA Astrophysics Data System (ADS)

Bobra, M. G.; Sun, X.; Hoeksema, J. T.; Turmon, M.; Liu, Y.; Hayashi, K.; Barnes, G.; Leka, K. D.

2014-09-01

A new data product from the Helioseismic and Magnetic Imager (HMI) onboard the Solar Dynamics Observatory (SDO) called Space-weather HMI Active Region Patches ( SHARPs) is now available. SDO/HMI is the first space-based instrument to map the full-disk photospheric vector magnetic field with high cadence and continuity. The SHARP data series provide maps in patches that encompass automatically tracked magnetic concentrations for their entire lifetime; map quantities include the photospheric vector magnetic field and its uncertainty, along with Doppler velocity, continuum intensity, and line-of-sight magnetic field. Furthermore, keywords in the SHARP data series provide several parameters that concisely characterize the magnetic-field distribution and its deviation from a potential-field configuration. These indices may be useful for active-region event forecasting and for identifying regions of interest. The indices are calculated per patch and are available on a twelve-minute cadence. Quick-look data are available within approximately three hours of observation; definitive science products are produced approximately five weeks later. SHARP data are available at jsoc.stanford.edu and maps are available in either of two different coordinate systems. This article describes the SHARP data products and presents examples of SHARP data and parameters.

Electron beam charging of insulators: A self-consistent flight-drift model

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

Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.

2006-06-01

Electron beam irradiation and the self-consistent charge transport in bulk insulating samples are described by means of a new flight-drift model and an iterative computer simulation. Ballistic secondary electron and hole transport is followed by electron and hole drifts, their possible recombination and/or trapping in shallow and deep traps. The trap capture cross sections are the Poole-Frenkel-type temperature and field dependent. As a main result the spatial distributions of currents j(x,t), charges {rho}(x,t), the field F(x,t), and the potential slope V(x,t) are obtained in a self-consistent procedure as well as the time-dependent secondary electron emission rate {sigma}(t) and the surfacemore » potential V{sub 0}(t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and {sigma}=1. Especially for low electron beam energies E{sub 0}<4 keV the incorporation of mainly positive charges can be controlled by the potential V{sub G} of a vacuum grid in front of the target surface. For high beam energies E{sub 0}=10, 20, and 30 keV high negative surface potentials V{sub 0}=-4, -14, and -24 kV are obtained, respectively. Besides open nonconductive samples also positive ion-covered samples and targets with a conducting and grounded layer (metal or carbon) on the surface have been considered as used in environmental scanning electron microscopy and common SEM in order to prevent charging. Indeed, the potential distributions V(x) are considerably small in magnitude and do not affect the incident electron beam neither by retarding field effects in front of the surface nor within the bulk insulating sample. Thus the spatial scattering and excitation distributions are almost not affected.« less

A self-consistent field method for galactic dynamics

NASA Technical Reports Server (NTRS)

Hernquist, Lars; Ostriker, Jeremiah P.

1992-01-01

The present study describes an algorithm for evolving collisionless stellar systems in order to investigate the evolution of systems with density profiles like the R exp 1/4 law, using only a few terms in the expansions. A good fit is obtained for a truncated isothermal distribution, which renders the method appropriate for galaxies with flat rotation curves. Calculations employing N of about 10 exp 6-7 are straightforward on existing supercomputers, making possible simulations having significantly smoother fields than with direct methods such as tree-codes. Orbits are found in a given static or time-dependent gravitational field; the potential, phi(r, t) is revised from the resultant density, rho(r, t). Possible scientific uses of this technique are discussed, including tidal perturbations of dwarf galaxies, the adiabatic growth of central masses in spheroidal galaxies, instabilities in realistic galaxy models, and secular processes in galactic evolution.

IASM: Individualized activity space modeler

NASA Astrophysics Data System (ADS)

Hasanzadeh, Kamyar

2018-01-01

Researchers from various disciplines have long been interested in analyzing and describing human mobility patterns. Activity space (AS), defined as an area encapsulating daily human mobility and activities, has been at the center of this interest. However, given the applied nature of research in this field and the complexity that advanced geographical modeling can pose to its users, the proposed models remain simplistic and inaccurate in many cases. Individualized Activity Space Modeler (IASM) is a geographic information system (GIS) toolbox, written in Python programming language using ESRI's Arcpy module, comprising four tools aiming to facilitate the use of advanced activity space models in empirical research. IASM provides individual-based and context-sensitive tools to estimate home range distances, delineate activity spaces, and model place exposures using individualized geographical data. In this paper, we describe the design and functionality of IASM, and provide an example of how it performs on a spatial dataset collected through an online map-based survey.

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.

Consistency restrictions on maximal electric-field strength in quantum field theory.

PubMed

Gavrilov, S P; Gitman, D M

2008-09-26

Quantum field theory with an external background can be considered as a consistent model only if backreaction is relatively small with respect to the background. To find the corresponding consistency restrictions on an external electric field and its duration in QED and QCD, we analyze the mean-energy density of quantized fields for an arbitrary constant electric field E, acting during a large but finite time T. Using the corresponding asymptotics with respect to the dimensionless parameter eET2, one can see that the leading contributions to the energy are due to the creation of particles by the electric field. Assuming that these contributions are small in comparison with the energy density of the electric background, we establish the above-mentioned restrictions, which determine, in fact, the time scales from above of depletion of an electric field due to the backreaction.

Quantum space and quantum completeness

NASA Astrophysics Data System (ADS)

Jurić, Tajron

2018-05-01

Motivated by the question whether quantum gravity can "smear out" the classical singularity we analyze a certain quantum space and its quantum-mechanical completeness. Classical singularity is understood as a geodesic incompleteness, while quantum completeness requires a unique unitary time evolution for test fields propagating on an underlying background. Here the crucial point is that quantum completeness renders the Hamiltonian (or spatial part of the wave operator) to be essentially self-adjoint in order to generate a unique time evolution. We examine a model of quantum space which consists of a noncommutative BTZ black hole probed by a test scalar field. We show that the quantum gravity (noncommutative) effect is to enlarge the domain of BTZ parameters for which the relevant wave operator is essentially self-adjoint. This means that the corresponding quantum space is quantum complete for a larger range of BTZ parameters rendering the conclusion that in the quantum space one observes the effect of "smearing out" the singularity.

The self-consistent multiparticle-multihole configuration mixing. Motivations, state of the art and perspectives

NASA Astrophysics Data System (ADS)

Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.

2017-03-01

The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.

Self-consistent description of a system of interacting phonons

NASA Astrophysics Data System (ADS)

Poluektov, Yu. M.

2015-11-01

A proposal for a method of self-consistent description of phonon systems. This method generalizes the Debye model to account for phonon-phonon interaction. The idea of "self-consistent" phonons is introduced; their speed depends on the temperature and is determined by solving a non-linear equation. The Debye energy is also a function of the temperature within the framework of the proposed approach. The thermodynamics of "self-consistent" phonon gas are built. It is shown that at low temperatures the cubic law temperature dependence of specific heat acquires an additional term that is proportional to the seventh power of the temperature. This seems to explain the reason why the cubic law for specific heat is observed only at relatively low temperatures. At high temperatures, the theory predicts a linear deviation with respect to temperature from the Dulong-Petit law, which is observed experimentally. A modification to the melting criteria is considered, to account for the phonon-phonon interaction.

Self-Consistent Frequency Sweeping of TAE mode

NASA Astrophysics Data System (ADS)

Wang, Ge

2012-03-01

We have extended our intuitive Toroidal Alfven Wave (TAE) model [1] for describing spontaneous frequency sweeping by a destabilizing component of energetic particles. Now a fully developed self-consistent description for frequency sweeping of an isolated TAE mode has been developed. As in [1], we use the Rosenbluth, Berk,Van Dam tip theory [2], valid for low beta, large aspect ratio, circular tokamaks, to describe the evolution of the TAE wave equation. The wave is coupled to the particle dynamics that uses the Berk, Breizman, Ye map model [3] to construct the particle/wave Lagrangian associated with a phase space dependent mode structure. Then together with the appropriate Vlasov equation for describing the particle dynamics, a set of equations determining the dynamics of the system has been formulated. Adiabatic solutions have been obtained and work is underway in simulating the exact nonlinear dynamics. A status report of our results will be given at the meeting. [4pt] [1] G. Wang and H. L. Berk, Communication in Nonlinear Science and Numerical Simulation 17, 2179 (2012) [0pt] [2] M. N. Rosenbluth,; H. L. Berk, J. Van Dam and D. M. Lingberg, Phys. Rev. Lett. 68, 596 (1992). [0pt] [3] Berk, H.L.; Breizman, B.N.; Ye, H. In: Physics of Fluids B 51993, 1506 (1993)

Linking lipid architecture to bilayer structure and mechanics using self-consistent field modelling.

PubMed

Pera, H; Kleijn, J M; Leermakers, F A M

2014-02-14

To understand how lipid architecture determines the lipid bilayer structure and its mechanics, we implement a molecularly detailed model that uses the self-consistent field theory. This numerical model accurately predicts parameters such as Helfrichs mean and Gaussian bending modulus kc and k̄ and the preferred monolayer curvature J(0)(m), and also delivers structural membrane properties like the core thickness, and head group position and orientation. We studied how these mechanical parameters vary with system variations, such as lipid tail length, membrane composition, and those parameters that control the lipid tail and head group solvent quality. For the membrane composition, negatively charged phosphatidylglycerol (PG) or zwitterionic, phosphatidylcholine (PC), and -ethanolamine (PE) lipids were used. In line with experimental findings, we find that the values of kc and the area compression modulus kA are always positive. They respond similarly to parameters that affect the core thickness, but differently to parameters that affect the head group properties. We found that the trends for k̄ and J(0)(m) can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k̄ and J(0)(m) change sign with relevant parameter changes. Although typically k̄ < 0, membranes can form stable cubic phases when the Gaussian bending modulus becomes positive, which occurs with membranes composed of PC lipids with long tails. Similarly, negative monolayer curvatures appear when a small head group such as PE is combined with long lipid tails, which hints towards the stability of inverse hexagonal phases at the cost of the bilayer topology. To prevent the destabilisation of bilayers, PG lipids can be mixed into these PC or PE lipid membranes. Progressive loading of bilayers with PG lipids lead to highly charged membranes, resulting in J(0)(m) > 0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as

Particles decorated by an ionizable thermoresponsive polymer brush in water: experiments and self-consistent field modeling.

PubMed

Alves, S P C; Pinheiro, J P; Farinha, J P S; Leermakers, F A M

2014-03-20

We have synthesized anionic multistimuli responsive core-shell polymer nanoparticles with low size dispersity composed of glassy poly(methyl methacrylate) (PMMA) cores of ca. 40 nm radius and poly(N-isopropylacrylamide) (PNIPAM) anionic brush-like shells with methacrylic acid comonomers. Using dynamic light scattering, we observed a volume phase transition upon an increase in temperature and this response was pH and ionic strength dependent. Already at room temperature we observed a pronounced polyelectrolyte effect, that is, a shift of the apparent pKa extracted from the degree of dissociation of the acids as a function of the pH. The multiresponsive behavior of the hydrophobic polyelectrolyte brush has been modeled using the Scheutjens-Fleer self-consistent field (SF-SCF) approach. Using a phenomenological relation between the Flory-Huggins χ parameter and the temperature, we confront the predicted change in the brush height with the observed change of the hydrodynamic radius and degree of dissociation and obtain estimates for the average chain lengths (number of Kuhn segments) of the corona chains, the grafting density and charge density distributions. The theory reveals a rich internal structure of the hydrophobic polyelectrolyte brush, especially near the collapse transition, where we find a microphase segregated structure. Considering this complexity, it is fair to state that the theoretical predictions follow the experimental data semiquantitatively, and it is attractive to attribute the observed disparity between theory and experiments to the unknown polydispersity of the chains, the unknown distribution of the charges, or other experimental complications. More likely, however, the deviations point to significant problems of the mean field theory, which focuses solely on the radial distributions and ignores the possibility of the formation of lateral (local) inhomogeneities in partially collapsed polyelectrolyte brushes. We argue that the PNIPAM brush at

Functional visual fields: relationship of visual field areas to self-reported function.

PubMed

Subhi, Hikmat; Latham, Keziah; Myint, Joy; Crossland, Michael D

2017-07-01

The aim of this study is to relate areas of the visual field to functional difficulties to inform the development of a binocular visual field assessment that can reflect the functional consequences of visual field loss. Fifty-two participants with peripheral visual field loss undertook binocular assessment of visual fields using the 30-2 and 60-4 SITA Fast programs on the Humphrey Field Analyser, and mean thresholds were derived. Binocular visual acuity, contrast sensitivity and near reading performance were also determined. Self-reported overall and mobility function were assessed using the Dutch ICF Activity Inventory. Greater visual field loss (0-60°) was associated with worse self-reported function both overall (R 2 = 0.50; p < 0.0001), and for mobility (R 2 = 0.64; p < 0.0001). Central (0-30°) and peripheral (30-60°) visual field areas were similarly related to mobility function (R 2 = 0.61, p < 0.0001 and R 2 = 0.63, p < 0.0001 respectively), although the peripheral (30-60°) visual field was the best predictor of mobility self-reported function in multiple regression analyses. Superior and inferior visual field areas related similarly to mobility function (R 2 = 0.56, p < 0.0001 and R 2 = 0.67, p < 0.0001 respectively). The inferior field was found to be the best predictor of mobility function in multiple regression analysis. Mean threshold of the binocular visual field to 60° eccentricity is a good predictor of self-reported function overall, and particularly of mobility function. Both the central (0-30°) and peripheral (30-60°) mean threshold are good predictors of self-reported function, but the peripheral (30-0°) field is a slightly better predictor of mobility function, and should not be ignored when considering functional consequences of field loss. The inferior visual field is a slightly stronger predictor of perceived overall and mobility function than the superior field. © 2017 The Authors Ophthalmic & Physiological Optics © 2017 The

Lagrangian space consistency relation for large scale structure

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

Horn, Bart; Hui, Lam; Xiao, Xiao

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias & Riotto and Peloso & Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » Furthermore, the simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

Lagrangian space consistency relation for large scale structure

DOE PAGES

Horn, Bart; Hui, Lam; Xiao, Xiao

2015-09-29

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias & Riotto and Peloso & Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » Furthermore, the simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

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

Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa, E-mail: thg@berkeley.edu

2015-11-07

We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the coursemore » of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.« less

An eigenvalue approach to quantum plasmonics based on a self-consistent hydrodynamics method

NASA Astrophysics Data System (ADS)

Ding, Kun; Chan, C. T.

2018-02-01

Plasmonics has attracted much attention not only because it has useful properties such as strong field enhancement, but also because it reveals the quantum nature of matter. To handle quantum plasmonics effects, ab initio packages or empirical Feibelman d-parameters have been used to explore the quantum correction of plasmonic resonances. However, most of these methods are formulated within the quasi-static framework. The self-consistent hydrodynamics model offers a reliable approach to study quantum plasmonics because it can incorporate the quantum effect of the electron gas into classical electrodynamics in a consistent manner. Instead of the standard scattering method, we formulate the self-consistent hydrodynamics method as an eigenvalue problem to study quantum plasmonics with electrons and photons treated on the same footing. We find that the eigenvalue approach must involve a global operator, which originates from the energy functional of the electron gas. This manifests the intrinsic nonlocality of the response of quantum plasmonic resonances. Our model gives the analytical forms of quantum corrections to plasmonic modes, incorporating quantum electron spill-out effects and electrodynamical retardation. We apply our method to study the quantum surface plasmon polariton for a single flat interface.

History and Evolution of Active Learning Spaces

ERIC Educational Resources Information Center

Beichner, Robert J.

2014-01-01

This chapter examines active learning spaces as they have developed over the years. Consistently well-designed classrooms can facilitate active learning even though the details of implementing pedagogies may differ.

Development of the Self-Powered Extravehicular Mobility Unit Extravehicular Activity Data Recorder

NASA Technical Reports Server (NTRS)

Bernard, Craig; Hill, Terry R.; Murray, Sean; Wichowski, Robert; Rosenbush, David

2012-01-01

The Self-Powered Extravehicular Mobility Unit (EMU) Extravehicular Activity (EVA) Data Recorder (SPEEDR) is a field-programmable gate array (FPGA)-based device designed to collect high-rate EMU Primary Life Support Subsystem (PLSS) data for download at a later time. During EVA, the existing EMU PLSS data downlink capability is one data packet every 2 minutes and is subject to bad packets or loss of signal. Higher-rate PLSS data is generated by the Enhanced Caution and Warning System but is not normally captured or distributed. Access to higher-rate data will increase the capability of EMU anomaly resolution team to pinpoint issues remotely, saving crew time by reducing required call-down Q&A and on-orbit diagnostic activities. With no Space Shuttle flights post Fiscal Year 2011 (FY11), and potentially limited down-mass capability, the ISS crew and ground support personnel will have to be capable of on-orbit operations to maintain, diagnose, repair, and return to service EMU hardware, possibly through 2028. Collecting high-rate EMU PLSS data during both intravehicular activity (IVA) and EVA operations will provide trending analysis for life extension and/or predictive performance. The SPEEDR concept has generated interest as a tool/technology that could be used for other International Space Station subsystems or future exploration-class space suits where hardware reliability/availability is critical and low/variable bandwidth may require store then forward methodology. Preliminary work in FY11 produced a functional prototype consisting of an FPGA evaluation board, custom memory/interface circuit board, and custom software. The SPEEDR concept includes a stand-alone battery that is recharged by a computer Universal Serial Bus (USB) port while data are being downloaded.

Self-dual phase space for (3 +1 )-dimensional lattice Yang-Mills theory

NASA Astrophysics Data System (ADS)

Riello, Aldo

2018-01-01

I propose a self-dual deformation of the classical phase space of lattice Yang-Mills theory, in which both the electric and magnetic fluxes take value in the compact gauge Lie group. A local construction of the deformed phase space requires the machinery of "quasi-Hamiltonian spaces" by Alekseev et al., which is reviewed here. The results is a full-fledged finite-dimensional and gauge-invariant phase space, the self-duality properties of which are largely enhanced in (3 +1 ) spacetime dimensions. This enhancement is due to a correspondence with the moduli space of an auxiliary noncommutative flat connection living on a Riemann surface defined from the lattice itself, which in turn equips the duality between electric and magnetic fluxes with a neat geometrical interpretation in terms of a Heegaard splitting of the space manifold. Finally, I discuss the consequences of the proposed deformation on the quantization of the phase space, its quantum gravitational interpretation, as well as its relevance for the construction of (3 +1 )-dimensional topological field theories with defects.

"Who I'd Like to Meet: Lil Wayne and God" Self-Disclosure in Emerging Adults' MySpace Profiles

ERIC Educational Resources Information Center

Bobkowski, Piotr Szymon

2010-01-01

Self-disclosure--the communication of information about oneself to another--is fundamental to the construction of a personal online presence. In many online venues (e.g., MySpace, Facebook) users self-disclose themselves into being. This study examined who said what about themselves on MySpace and how consistently they did so in comparison to…

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

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

Zhang, Du; Yang, Weitao

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

DOE PAGES

Zhang, Du; Yang, Weitao

2016-10-13

An efficient method for calculating excitation energies based on the particle-particle random phase approximation (ppRPA) is presented. Neglecting the contributions from the high-lying virtual states and the low-lying core states leads to the significantly smaller active-space ppRPA matrix while keeping the error to within 0.05 eV from the corresponding full ppRPA excitation energies. The resulting computational cost is significantly reduced and becomes less than the construction of the non-local Fock exchange potential matrix in the self-consistent-field (SCF) procedure. With only a modest number of active orbitals, the original ppRPA singlet-triplet (ST) gaps as well as the low-lying single and doublemore » excitation energies can be accurately reproduced at much reduced computational costs, up to 100 times faster than the iterative Davidson diagonalization of the original full ppRPA matrix. For high-lying Rydberg excitations where the Davidson algorithm fails, the computational savings of active-space ppRPA with respect to the direct diagonalization is even more dramatic. The virtues of the underlying full ppRPA combined with the significantly lower computational cost of the active-space approach will significantly expand the applicability of the ppRPA method to calculate excitation energies at a cost of O(K^{4}), with a prefactor much smaller than a single SCF Hartree-Fock (HF)/hybrid functional calculation, thus opening up new possibilities for the quantum mechanical study of excited state electronic structure of large systems.« less

Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method [Non-Adiabatic Ab Initio Molecular Dynamics with Floating Occupation Molecular Orbitals CASCI Method

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

Hollas, Daniel; Sistik, Lukas; Hohenstein, Edward G.

Here, we show that the floating occupation molecular orbital complete active space configuration interaction (FOMO-CASCI) method is a promising alternative to the widely used complete active space self-consistent field (CASSCF) method in direct nonadiabatic dynamics simulations. We have simulated photodynamics of three archetypal molecules in photodynamics: ethylene, methaniminium cation, and malonaldehyde. We compared the time evolution of electronic populations and reaction mechanisms as revealed by the FOMO-CASCI and CASSCF approaches. Generally, the two approaches provide similar results. Some dynamical differences are observed, but these can be traced back to energetically minor differences in the potential energy surfaces. We suggest thatmore » the FOMO-CASCI method represents, due to its efficiency and stability, a promising approach for direct ab initio dynamics in the excited state.« less

Image-based optimization of coronal magnetic field models for improved space weather forecasting

NASA Astrophysics Data System (ADS)

Uritsky, V. M.; Davila, J. M.; Jones, S. I.; MacNeice, P. J.

2017-12-01

The existing space weather forecasting frameworks show a significant dependence on the accuracy of the photospheric magnetograms and the extrapolation models used to reconstruct the magnetic filed in the solar corona. Minor uncertainties in the magnetic field magnitude and direction near the Sun, when propagated through the heliosphere, can lead to unacceptible prediction errors at 1 AU. We argue that ground based and satellite coronagraph images can provide valid geometric constraints that could be used for improving coronal magnetic field extrapolation results, enabling more reliable forecasts of extreme space weather events such as major CMEs. In contrast to the previously developed loop segmentation codes designed for detecting compact closed-field structures above solar active regions, we focus on the large-scale geometry of the open-field coronal regions up to 1-2 solar radii above the photosphere. By applying the developed image processing techniques to high-resolution Mauna Loa Solar Observatory images, we perform an optimized 3D B-line tracing for a full Carrington rotation using the magnetic field extrapolation code developed S. Jones at al. (ApJ 2016, 2017). Our tracing results are shown to be in a good qualitative agreement with the large-scale configuration of the optical corona, and lead to a more consistent reconstruction of the large-scale coronal magnetic field geometry, and potentially more accurate global heliospheric simulation results. Several upcoming data products for the space weather forecasting community will be also discussed.

Discretely Self-Similar Solutions to the Navier-Stokes Equations with Besov Space Data

NASA Astrophysics Data System (ADS)

Bradshaw, Zachary; Tsai, Tai-Peng

2018-07-01

We construct self-similar solutions to the three dimensional Navier-Stokes equations for divergence free, self-similar initial data that can be large in the critical Besov space \\dot{B}_{p,∞}^{3/p-1} where 3 < p < 6. We also construct discretely self-similar solutions for divergence free initial data in \\dot{B}_{p,∞}^{3/p-1} for 3 < p < 6 that is discretely self-similar for some scaling factor λ > 1. These results extend those of Bradshaw and Tsai (Ann Henri Poincaré 2016. https://doi.org/10.1007/s00023-016-0519-0) which dealt with initial data in L 3 w since {L^3_w\\subsetneq \\dot{B}_{p,∞}^{3/p-1}} for p > 3. We also provide several concrete examples of vector fields in the relevant function spaces.

Lagrangian space consistency relation for large scale structure

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

Horn, Bart; Hui, Lam; Xiao, Xiao, E-mail: bh2478@columbia.edu, E-mail: lh399@columbia.edu, E-mail: xx2146@columbia.edu

Consistency relations, which relate the squeezed limit of an (N+1)-point correlation function to an N-point function, are non-perturbative symmetry statements that hold even if the associated high momentum modes are deep in the nonlinear regime and astrophysically complex. Recently, Kehagias and Riotto and Peloso and Pietroni discovered a consistency relation applicable to large scale structure. We show that this can be recast into a simple physical statement in Lagrangian space: that the squeezed correlation function (suitably normalized) vanishes. This holds regardless of whether the correlation observables are at the same time or not, and regardless of whether multiple-streaming is present.more » The simplicity of this statement suggests that an analytic understanding of large scale structure in the nonlinear regime may be particularly promising in Lagrangian space.« less

Consistency of Self-Ratings Across Measurement Conditions and Test Administrations.

ERIC Educational Resources Information Center

Froberg, Debra G.

1984-01-01

Using participants in a continuing education conference, an experiment was conducted to examine: (1) the consistency of self-ratings of ability across four different measurement conditions; and, (2) the relative leniency of retrospective pretest self-ratings compared to pretest self-ratings. Implications for evaluators are discussed. (Author/BS)

Non-Gaussianity from self-ordering scalar fields

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

Figueroa, Daniel G.; Instituto de Fisica Teorica UAM/CSIC, Universidad Autonoma de Madrid, 28049 Madrid; Caldwell, Robert R.

The Universe may harbor relics of the post-inflationary epoch in the form of a network of self-ordered scalar fields. Such fossils, while consistent with current cosmological data at trace levels, may leave too weak an imprint on the cosmic microwave background and the large-scale distribution of matter to allow for direct detection. The non-Gaussian statistics of the density perturbations induced by these fields, however, permit a direct means to probe for these relics. Here we calculate the bispectrum that arises in models of self-ordered scalar fields. We find a compact analytic expression for the bispectrum, evaluate it numerically, and providemore » a simple approximation that may be useful for data analysis. The bispectrum is largest for triangles that are aligned (have edges k{sub 1{approx_equal}}2k{sub 2{approx_equal}}2k{sub 3}) as opposed to the local-model bispectrum, which peaks for squeezed triangles (k{sub 1{approx_equal}}k{sub 2}>>k{sub 3}), and the equilateral bispectrum, which peaks at k{sub 1{approx_equal}}k{sub 2{approx_equal}}k{sub 3}. We estimate that this non-Gaussianity should be detectable by the Planck satellite if the contribution from self-ordering scalar fields to primordial perturbations is near the current upper limit.« less

The high-performance electric field detector EFD for space-based measurements

NASA Astrophysics Data System (ADS)

Badoni, Davide

2016-04-01

We present the prototype of a new electric field detector (EFD) for space applications, that has been built and fully tested in laboratory in the framework of the LIMADOU collaboration between Italy and China aimed at developing the CSES (China Seismo-Electromagnetic Satellite) space mission (launch scheduled by the end of 2016). Investigations of the electromagnetic near-Earth space environment represent an important field of research as demonstrated by the satellite missions, already accomplished and/or planned to be launched in the near future, devoted to such issue (e.g. INJUN-5; POLAR, DEMETER, THEMIS, TARANIS, CSES, etc.). The payload of these satellites includes several instruments to measure electric fields in a broad frequency band along with magnetic field, plasma parameters and high energy particles fluxes. Even though these phenomena are mainly dominated by the solar activity, they are also conditioned by atmospheric and ionospheric processes, seismic activity, and human electromagnetic sources. The CSES mission will prosecute the exploratory study performed by the DEMETER satellite, by studying the electromagnetic, plasma and particle perturbations caused by seismicity in the ionosphere, magnetosphere and inner Van Allen belts. This task will be carried out through a detailed investigation of the anomalous electromagnetic field fluctuations, ionospheric plasma perturbations and instabilities accompanying earthquakes of moderate and strong magnitude, as observed by numerous satellite. As a secondary objective, the CSES satellite will also investigate the influence of the electromagnetic emissions of anthropogenic origin on the ionosphere and magnetosphere. The EFD detector consists of four probes designed to be installed on four booms deployed from the 3-axes stabilized satellite. The instrument has been conceived for space-borne measurements of electromagnetic phenomena such as magnetospheric waves, seimo-electromagnetic perturbations, anthropogenic

Self-consistent Monte Carlo study of high-field carrier transport in graded heterostructures

NASA Astrophysics Data System (ADS)

Al-Omar, A.; Krusius, J. P.

1987-11-01

Hot-electron transport over graded heterostructures was investigated. A new formulation of the carrier transport, based on the effective mass theorem, a position-dependent Hamiltonian, scattering rates that included overlap integrals with correct symmetry, and ohmic contact models preserving the stochastic nature of carrier injection, was developed and implemented into the self-consistent ensemble Monte Carlo method. Hot-carrier transport in a graded Al(x)Ga(1-x)As device was explored with the following results: (1) the transport across compositionally graded semiconductor structures cannot be described with drift and diffusion concepts; (2) although heterostructure launchers generate a ballistic electron fraction as high as 15 percent and 40 percent of the total electron population for 300 and 77 K, respectively, they simultaneously reduce macroscopic average currents and carrier velocities; and (3) the width of the ballistic electron distribution and the magnitude of the ballistic fraction are primarily determined by material parameters and operating voltages rather than details of the device structure.

Semiclassical theory of the self-consistent vibration-rotation fields and its application to the bending-rotation interaction in the H{sub 2}O molecule

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

Skalozub, A.S.; Tsaune, A.Ya.

1994-12-01

A new approach for analyzing the highly excited vibration-rotation (VR) states of nonrigid molecules is suggested. It is based on the separation of the vibrational and rotational terms in the molecular VR Hamiltonian by introducing periodic auxiliary fields. These fields transfer different interactions within a molecule and are treated in terms of the mean-field approximation. As a result, the solution of the stationary Schroedinger equation with the VR Hamiltonian amounts to a quantization of the Berry phase in a problem of the molecular angular-momentum motion in a certain periodic VR field (rotational problem). The quantization procedure takes into account themore » motion of the collective vibrational variables in the appropriate VR potentials (vibrational problem). The quantization rules, the mean-field configurations of auxiliary interactions, and the solutions to the Schrodinger equations for the vibrational and rotational problems are self-consistently connected with one another. The potentialities of the theory are demonstrated by the bending-rotation interaction modeled by the Bunker-Landsberg potential function in the H{sub 2} molecule. The calculations are compared with both the results of the exact computations and those of other approximate methods. 32 refs., 4 tabs.« less

Particle acceleration in the dynamic magnetotail: Orbits in self-consistent three-dimensional MHD fields

NASA Technical Reports Server (NTRS)

Birn, Joachim; Hesse, Michael

1994-01-01

The acceleration of protons in a dynamically evolving magnetotail is investigated by tracing particles in the fields obtained from a three-dimensional resistive magnetohydrodynamic (MHD) simulation. The MHD simulation, representing plasmoid formation and ejection through a near-Earth reconnection process, leads to cross-tail electric fields of up to approximately 4 mV/m with integrated voltages across the tail of up to approximately 200 kV. Energization of particles takes place over a wide range along the tail, due to the large spatial extent of the increased electric field together with the finite cross-tail extent of the electric field region. Such accelerated particles appear earthward of the neutral line over a significant portion of the closed field line region inside of the separatrix, not just in the vicinity of the separatrix. Two different acceleration processes are identified: a 'quasi-potential' acceleration, due to particle motion in the direction of the cross-tail electric field, and a 'quasi-betatron' effect, which consists of multiple energy gains from repeated crossings of the acceleration region, mostly on Speiser-type orbits, in the spatially varying induced electric field. The major source region for accelerated particles in the hundreds of keV range is the central plasma sheet at the dawn flank outside the reconnection site. Since this source plasma is already hot and dense, its moderate energization by a factor of approximately 2 may be sufficient to explain the observed increases in the energetic particle fluxes. Particles from the tail are the source of beams at the plasma sheet/lobe boundary. The temporal increase in the energetic particle fluxes, estimated from the increase in energy gain, occurs on a fast timescale of a few minutes, coincident with a strong increase in B(sub z), despite the fact that the inner boundary ('injection boundary') of the distribution of energized particles is fairly smooth.

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy

Youth physical activity self-efficacy: a concept analysis.

PubMed

Voskuil, Vicki R; Robbins, Lorraine B

2015-09-01

To report an analysis of the concept of youth physical activity self-efficacy. Physical activity self-efficacy is a concept that has been frequently examined as a key variable in research aimed at increasing physical activity among youth. Different conceptual definitions and empirical measures indicate the need for concept analysis to advance knowledge of the concept. Rodger's evolutionary method of concept analysis was used to collect and analyse the data. Social cognitive theory guided the analysis. The PubMed, Cumulative Index of Nursing and Allied Health Literature, PsychInfo, Educational Resources Information Center and Sociological Abstracts databases were searched for publications from 1990-2013. Search terms included self-efficacy, physical activity, youth, children, adolescent and teen. A total of 276 articles were identified. Fifty-five articles meeting inclusion criteria were included in the review. Data were analysed with particular focus on the attributes, antecedents and consequences of the concept. Defining attributes of physical activity self-efficacy were identified as personal cognition/perception, self-appraisal process, related action, power to choose physical activity, dynamic state and bi-dimensional nature. Antecedents and consequences were consistent with social cognitive theory. Youth physical activity self-efficacy is defined as a youth's belief in his/her capability to participate in physical activity and to choose physical activity despite existing barriers. This concept analysis provided an in-depth analysis and clarification of youth physical activity self-efficacy. Future research should be aimed at establishing consistency in conceptual definitions and empirical measurement to further develop the concept across disciplines. © 2015 John Wiley & Sons Ltd.

Displacement field for an edge dislocation in a layered half-space

USGS Publications Warehouse

Savage, J.C.

1998-01-01

The displacement field for an edge dislocation in an Earth model consisting of a layer welded to a half-space of different material is found in the form of a Fourier integral following the method given by Weeks et al. [1968]. There are four elementary solutions to be considered: the dislocation is either in the half-space or the layer and the Burgers vector is either parallel or perpendicular to the layer. A general two-dimensional solution for a dip-slip faulting or dike injection (arbitrary dip) can be constructed from a superposition of these elementary solutions. Surface deformations have been calculated for an edge dislocation located at the interface with Burgers vector inclined 0??, 30??, 60??, and 90?? to the interface for the case where the rigidity of the layer is half of that of the half-space and the Poisson ratios are the same. Those displacement fields have been compared to the displacement fields generated by similarly situated edge dislocations in a uniform half-space. The surface displacement field produced by the edge dislocation in the layered half-space is very similar to that produced by an edge dislocation at a different depth in a uniform half-space. In general, a low-modulus (high-modulus) layer causes the half-space equivalent dislocation to appear shallower (deeper) than the actual dislocation in the layered half-space.

Compression of auditory space during forward self-motion.

PubMed

Teramoto, Wataru; Sakamoto, Shuichi; Furune, Fumimasa; Gyoba, Jiro; Suzuki, Yôiti

2012-01-01

Spatial inputs from the auditory periphery can be changed with movements of the head or whole body relative to the sound source. Nevertheless, humans can perceive a stable auditory environment and appropriately react to a sound source. This suggests that the inputs are reinterpreted in the brain, while being integrated with information on the movements. Little is known, however, about how these movements modulate auditory perceptual processing. Here, we investigate the effect of the linear acceleration on auditory space representation. Participants were passively transported forward/backward at constant accelerations using a robotic wheelchair. An array of loudspeakers was aligned parallel to the motion direction along a wall to the right of the listener. A short noise burst was presented during the self-motion from one of the loudspeakers when the listener's physical coronal plane reached the location of one of the speakers (null point). In Experiments 1 and 2, the participants indicated which direction the sound was presented, forward or backward relative to their subjective coronal plane. The results showed that the sound position aligned with the subjective coronal plane was displaced ahead of the null point only during forward self-motion and that the magnitude of the displacement increased with increasing the acceleration. Experiment 3 investigated the structure of the auditory space in the traveling direction during forward self-motion. The sounds were presented at various distances from the null point. The participants indicated the perceived sound location by pointing a rod. All the sounds that were actually located in the traveling direction were perceived as being biased towards the null point. These results suggest a distortion of the auditory space in the direction of movement during forward self-motion. The underlying mechanism might involve anticipatory spatial shifts in the auditory receptive field locations driven by afferent signals from

The modified semi-discrete two-dimensional Toda lattice with self-consistent sources

NASA Astrophysics Data System (ADS)

Gegenhasi

2017-07-01

In this paper, we derive the Grammian determinant solutions to the modified semi-discrete two-dimensional Toda lattice equation, and then construct the semi-discrete two-dimensional Toda lattice equation with self-consistent sources via source generation procedure. The algebraic structure of the resulting coupled modified differential-difference equation is clarified by presenting its Grammian determinant solutions and Casorati determinant solutions. As an application of the Grammian determinant and Casorati determinant solution, the explicit one-soliton and two-soliton solution of the modified semi-discrete two-dimensional Toda lattice equation with self-consistent sources are given. We also construct another form of the modified semi-discrete two-dimensional Toda lattice equation with self-consistent sources which is the Bäcklund transformation for the semi-discrete two-dimensional Toda lattice equation with self-consistent sources.

Direct detection of WIMPs: implications of a self-consistent truncated isothermal model of the Milky Way's dark matter halo

NASA Astrophysics Data System (ADS)

Chaudhury, Soumini; Bhattacharjee, Pijushpani; Cowsik, Ramanath

2010-09-01

Direct detection of Weakly Interacting Massive Particle (WIMP) candidates of Dark Matter (DM) is studied within the context of a self-consistent truncated isothermal model of the finite-size dark halo of the Galaxy. The halo model, based on the ``King model'' of the phase space distribution function of collisionless DM particles, takes into account the modifications of the phase-space structure of the halo due to the gravitational influence of the observed visible matter in a self-consistent manner. The parameters of the halo model are determined by a fit to a recently determined circular rotation curve of the Galaxy that extends up to ~ 60 kpc. Unlike in the Standard Halo Model (SHM) customarily used in the analysis of the results of WIMP direct detection experiments, the velocity distribution of the WIMPs in our model is non-Maxwellian with a cut-off at a maximum velocity that is self-consistently determined by the model itself. For our halo model that provides the best fit to the rotation curve data, the 90% C.L. upper limit on the WIMP-nucleon spin-independent cross section from the recent results of the CDMS-II experiment, for example, is ~ 5.3 × 10-8 pb at a WIMP mass of ~ 71 GeV. We also find, using the original 2-bin annual modulation amplitude data on the nuclear recoil event rate seen in the DAMA experiment, that there exists a range of small WIMP masses, typically ~ 2-16 GeV, within which DAMA collaboration's claimed annual modulation signal purportedly due to WIMPs is compatible with the null results of other experiments. These results, based as they are on a self-consistent model of the dark matter halo of the Galaxy, strengthen the possibility of low-mass (lsim10 GeV) WIMPs as a candidate for dark matter as indicated by several earlier studies performed within the context of the SHM. A more rigorous analysis using DAMA bins over smaller intervals should be able to better constrain the ``DAMA regions'' in the WIMP parameter space within the context of

Consistent Adjoint Driven Importance Sampling using Space, Energy and Angle

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

Peplow, Douglas E.; Mosher, Scott W; Evans, Thomas M

2012-08-01

For challenging radiation transport problems, hybrid methods combine the accuracy of Monte Carlo methods with the global information present in deterministic methods. One of the most successful hybrid methods is CADIS Consistent Adjoint Driven Importance Sampling. This method uses a deterministic adjoint solution to construct a biased source distribution and consistent weight windows to optimize a specific tally in a Monte Carlo calculation. The method has been implemented into transport codes using just the spatial and energy information from the deterministic adjoint and has been used in many applications to compute tallies with much higher figures-of-merit than analog calculations. CADISmore » also outperforms user-supplied importance values, which usually take long periods of user time to develop. This work extends CADIS to develop weight windows that are a function of the position, energy, and direction of the Monte Carlo particle. Two types of consistent source biasing are presented: one method that biases the source in space and energy while preserving the original directional distribution and one method that biases the source in space, energy, and direction. Seven simple example problems are presented which compare the use of the standard space/energy CADIS with the new space/energy/angle treatments.« less

BRST Formalism in Self-Dual Chern-Simons Theory with Matter Fields

NASA Astrophysics Data System (ADS)

Dai, Jialiang; Fan, Engui

2018-04-01

We apply BRST method to the self-dual Chern-Simons gauge theory with matter fields and the generators of symmetries of the system from an elegant Lie algebra structure under the operation of Poisson bracket. We discuss four different cases: abelian, nonabelian, relativistic, and nonrelativistic situations and extend the system to the whole phase space including ghost fields. In addition, we obtain the BRST charge of the field system and check its nilpotence of the BRST transformation which plays an important role such as in topological quantum field theory and string theory.

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

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

Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

We present a code implementing the linearized self-consistent quasiparticle GW method (QSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N 3more » scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method.« less

Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

DOE PAGES

Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.

2017-06-23

We present a code implementing the linearized self-consistent quasiparticle GW method (QSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N 3more » scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method.« less

Consistency of Self-Reported Concussion History in Adolescent Athletes

PubMed Central

Iverson, Grant L.; Silverberg, Noah D.; Mannix, Rebekah; Zafonte, Ross; Maxwell, Bruce; Berkner, Paul D.

2017-01-01

Abstract Relying on self-reported concussion injury history is common in both clinical care and research. However, young athletes may not provide consistent medical information. To date, little is known about the reliability of self-reported concussion history in high school students. This study examined whether student athletes reported their lifetime history of concussions consistently over time. Self-reported concussion history was examined in 4792 student athletes (ages 13–18) from Maine who completed a preseason health survey on two occasions (median re-test interval = 23.7 months; standard deviation = 7.3; interquartile range = 12.4–24.5). Consistency of self-reported concussion history was determined by differences in the number of concussions reported during the second survey. Inconsistent concussion history was defined primarily by a decrease in the number of lifetime concussions reported at the second testing, compared with at the first testing. The majority of the sample (80.3%) reported no change in the number of concussions between the two baseline assessments. A minority (15.9%; n = 763) reported more concussions during the second assessment. Only 3.8% (n = 181) of student athletes provided inconsistent concussion histories, defined as fewer concussions at the second assessment. Boys provided inconsistent concussion histories a little more frequently, compared with girls (5.3% and 2.0%, respectively; p < 0.001). Similarly, athletes with self-reported attention-deficit hyperactivity disorder (ADHD) provided inconsistent concussion histories somewhat more frequently, compared with those without ADHD (7.8% and 3.5%, respectively; p < 0.001). Of the athletes with inconsistent concussion histories, greater degree of inconsistency was associated with a greater number of concussions initially reported at baseline (rs = 0.54; p < 0.001). Only a small proportion of student athletes provided inconsistent concussion

Consistency of Self-Reported Concussion History in Adolescent Athletes.

PubMed

Wojtowicz, Magdalena; Iverson, Grant L; Silverberg, Noah D; Mannix, Rebekah; Zafonte, Ross; Maxwell, Bruce; Berkner, Paul D

2017-01-15

Relying on self-reported concussion injury history is common in both clinical care and research. However, young athletes may not provide consistent medical information. To date, little is known about the reliability of self-reported concussion history in high school students. This study examined whether student athletes reported their lifetime history of concussions consistently over time. Self-reported concussion history was examined in 4792 student athletes (ages 13-18) from Maine who completed a preseason health survey on two occasions (median re-test interval = 23.7 months; standard deviation = 7.3; interquartile range = 12.4-24.5). Consistency of self-reported concussion history was determined by differences in the number of concussions reported during the second survey. Inconsistent concussion history was defined primarily by a decrease in the number of lifetime concussions reported at the second testing, compared with at the first testing. The majority of the sample (80.3%) reported no change in the number of concussions between the two baseline assessments. A minority (15.9%; n = 763) reported more concussions during the second assessment. Only 3.8% (n = 181) of student athletes provided inconsistent concussion histories, defined as fewer concussions at the second assessment. Boys provided inconsistent concussion histories a little more frequently, compared with girls (5.3% and 2.0%, respectively; p < 0.001). Similarly, athletes with self-reported attention-deficit hyperactivity disorder (ADHD) provided inconsistent concussion histories somewhat more frequently, compared with those without ADHD (7.8% and 3.5%, respectively; p < 0.001). Of the athletes with inconsistent concussion histories, greater degree of inconsistency was associated with a greater number of concussions initially reported at baseline (r s  = 0.54; p < 0.001). Only a small proportion of student athletes provided inconsistent concussion histories. Male

Effects of Dzyaloshinsky-Moriya interaction on magnetism in nanodisks from a self-consistent approach

NASA Astrophysics Data System (ADS)

Liu, Zhaosen; Ian, Hou

2016-01-01

We give a theoretical study on the magnetic properties of monolayer nanodisks with both Heisenberg exchange and Dzyaloshinsky-Moriya (DM) interactions. In particular, we survey the magnetic effects caused by anisotropy, external magnetic field, and disk size when DM interaction is present by means of a new quantum simulation method facilitated by a self-consistent algorithm based on mean field theory. This computational approach finds that uniaxial anisotropy and transversal magnetic field enhance the net magnetization as well as increase the transition temperature of the vortical phase while preserving the chiralities of the swirly magnetic structures, whereas when the strength of DM interaction is sufficiently strong for a given disk size, magnetic domains appear within the circularly bounded region, which vanish and give in to a single vortex when a transversal magnetic field is applied. The latter confirms the magnetic skyrmions induced by the magnetic field as observed in the experiments.

Self-Consistent Monte Carlo Study of the Coulomb Interaction under Nano-Scale Device Structures

NASA Astrophysics Data System (ADS)

Sano, Nobuyuki

2011-03-01

It has been pointed that the Coulomb interaction between the electrons is expected to be of crucial importance to predict reliable device characteristics. In particular, the device performance is greatly degraded due to the plasmon excitation represented by dynamical potential fluctuations in high-doped source and drain regions by the channel electrons. We employ the self-consistent 3D Monte Carlo (MC) simulations, which could reproduce both the correct mobility under various electron concentrations and the collective plasma waves, to study the physical impact of dynamical potential fluctuations on device performance under the Double-gate MOSFETs. The average force experienced by an electron due to the Coulomb interaction inside the device is evaluated by performing the self-consistent MC simulations and the fixed-potential MC simulations without the Coulomb interaction. Also, the band-tailing associated with the local potential fluctuations in high-doped source region is quantitatively evaluated and it is found that the band-tailing becomes strongly dependent of position in real space even inside the uniform source region. This work was partially supported by Grants-in-Aid for Scientific Research B (No. 2160160) from the Ministry of Education, Culture, Sports, Science and Technology in Japan.

Self-consistent Simulations and Analysis of the Coupled-Bunch Instability for Arbitrary Multi-Bunch Configurations

DOE PAGES

Bassi, Gabriele; Blednykh, Alexei; Smalyuk, Victor

2016-02-24

A novel algorithm for self-consistent simulations of long-range wakefield effects has been developed and applied to the study of both longitudinal and transverse coupled-bunch instabilities at NSLS-II. The algorithm is implemented in the new parallel tracking code space (self-consistent parallel algorithm for collective effects) discussed in the paper. The code is applicable for accurate beam dynamics simulations in cases where both bunch-to-bunch and intrabunch motions need to be taken into account, such as chromatic head-tail effects on the coupled-bunch instability of a beam with a nonuniform filling pattern, or multibunch and single-bunch effects of a passive higher-harmonic cavity. The numericalmore » simulations have been compared with analytical studies. For a beam with an arbitrary filling pattern, intensity-dependent complex frequency shifts have been derived starting from a system of coupled Vlasov equations. The analytical formulas and numerical simulations confirm that the analysis is reduced to the formulation of an eigenvalue problem based on the known formulas of the complex frequency shifts for the uniform filling pattern case.« less

Activities of the Space Studies Board

NASA Technical Reports Server (NTRS)

1994-01-01

This 1993 annual report of the Space Studies Board of the National research Council (NRC) describes the activities of the Board during a year filled with questions and change in the nation's civil space program. The accounts contained in this report briefly describe the activities of the Board and its committees and sketch out major space research issues. Two major reports are summarized, and the full text of three letter reports is included. Items considered include: (1) robotic missions to explore the Earth, the solar system, and the far reaches of the universe; (2) instability in the human flight program; (3) the redesign of the International Space Station; and (4) federal funding of research in all fields, especially basic research.

The relationship between psychological comfort space and self-esteem in people with mental disorders.

PubMed

Kunikata, Hiroko; Shiraishi, Yuko; Nakajima, Kazuo; Tanioka, Tetsuya; Tomotake, Masahito

2011-02-01

The purpose of this study was to demonstrate a causal model of the sense of having psychological comfortable space that is call 'ibasho' in Japanese and self-esteem in people with mental disorders who had difficulty in social activities. The subjects were 248 schizophrenia patients who were living in the community and receiving day care treatment. Data were collected from December 2007 to April 2009 using the Scale for the Sense of ibasho for persons with mentally ill (SSI) and the Rosenberg Self-Esteem Scale (RSES), and analyzed for cross-validation of construct validity by conducting covariance structure analysis. A relationship between the sense of having comfortable space and self-esteem was investigated. Multiple indicator models of the sense of having psychological comfortable space and self-esteem were evaluated using structural equation modeling. Furthermore, the SSI scores were compared between the high- and low-self-esteem groups. The path coefficient from the sense of having comfortable space to self-esteem was significant (0.80). High-self-esteem group scored significantly higher in the SSI subscales, 'the sense of recognizing my true self' and 'the sense of recognizing deep person-to-person relationships' than the low-self-esteem group. It was suggested that in order to help people with mental disorders improve self-esteem, it might be useful to support them in a way they can enhance the sense of having comfortable space.

Undeveloped green space and free-time physical activity in 11 to 13-year-old children.

PubMed

Janssen, Ian; Rosu, Andrei

2015-02-21

Research on the association between the physical environment and physical activity in children has focused on built and developed features or total green space. The impact of natural, undeveloped green spaces is unknown. The objective of this study was to determine whether the presence of undeveloped green spaces in the home neighborhood are associated with physical activity in 11 to 13-year-olds. This was a cross-sectional study of grade 6 to 8 urban residing Canadian students who participated in the 2009/10 Health Behaviour in School-Aged Children survey. Children self-reported the frequency they participated in physical activity in their free-time outside of school hours. Geographic Information Systems (GIS) were used to assess the proportion of land area within 1 km of participants' homes that was devoted to publicly accessible meadows (i.e., field vegetated primarily by grass and other non-woody plants) and treed areas (i.e., field vegetated primarily by trees and shrubs). Ordinal logistic regression models were used to examine the relationships between the undeveloped green space areas and free-time physical activity. Several intrapersonal, family, and neighborhood environment factors were controlled for in these regression models. The proportion of neighborhood land covered by meadows was not associated with the physical activity outcome (p > 0.6). However, the proportion of neighborhood land covered by treed areas was independently associated with the physical activity outcome (p = 0.02). For each additional 5% increase in the proportion of neighborhood land covered by treed areas there was a corresponding 5% increase (95% confidence interval: 1-10% increase) in the relative odds of increasing free-time physical activity outside of school hours. The physical activity levels of 11 to 13-year-old children was associated with the amount of space in their home neighborhood devoted to treed areas.

Visual Field Asymmetries in Attention Vary with Self-Reported Attention Deficits

ERIC Educational Resources Information Center

Poynter, William; Ingram, Paul; Minor, Scott

2010-01-01

The purpose of this study was to determine whether an index of self-reported attention deficits predicts the pattern of visual field asymmetries observed in behavioral measures of attention. Studies of "normal" subjects do not present a consistent pattern of asymmetry in attention functions, with some studies showing better left visual field (LVF)…

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

Photoelectron Effects on the Self-Consistent Potential in the Collisionless Polar Wind

NASA Technical Reports Server (NTRS)

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

1997-01-01

The presence of unthermalized photoelectrons in the sunlit polar cap leads to an enhanced ambipolar potential drop and enhanced upward ion acceleration. Observations in the topside ionosphere have led to the conclusion that large-scale electrostatic potential drops exist above the spacecraft along polar magnetic field lines connected to regions of photoelectron production. A kinetic approach is used for the O(+), H(+), and photoelectron (p) distributions, while a fluid approach is used to describe the thermal electrons (e) and self-consistent electric field (E(sub II)) electrons are allowed to carry a flux that compensates for photoelectron escape, a critical assumption. Collisional processes are excluded, leading to easier escape of polar wind particles and therefore to the formation of the largest potential drop consistent with this general approach. We compute the steady state electric field enhancement and net potential drop expected in the polar wind due to the presence of photoelectrons as a function of the fractional photoelectron content and the thermal plasma characteristics. For a set of low-altitude boundary conditions typical of the polar wind ionosphere, including 0.1% photoelectron content, we found a potential drop from 500 km to 5 R(sub E) of 6.5 V and a maximum thermal electron temperature of 8800 K. The reasonable agreement of our results with the observed polar wind suggests that the assumptions of this approach are valid.

Effect of thermionic cathode heating current self-magnetic field on gaseous plasma generator characteristics

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

Lopatin, I. V., E-mail: lopatin@opee.hcei.tsc.ru; Akhmadeev, Yu. H.; Koval, N. N.

2015-10-15

The performance capabilities of the PINK, a plasma generator with a thermionic cathode mounted in the cavity of a hollow cathode, depending for its operation on a non-self-sustained low-pressure gas discharge have been investigated. It has been shown that when a single-filament tungsten cathode 2 mm in diameter is used and the peak filament current is equal to or higher than 100 A, the self-magnetic field of the filament current significantly affects the discharge current and voltage waveforms. This effect is due to changes in the time and space distributions of the emission current density from the hot cathode. Whenmore » the electron mean free path is close to the characteristic dimensions of the thermionic cathode, the synthesized plasma density distribution is nonuniform and the cathode is etched nonuniformly. The cathode lifetime in this case is 8–12 h. Using a cathode consisting of several parallel-connected tungsten filaments ∼0.8 mm in diameter moderates the effect of the self-magnetic field of the filament current and nearly doubles the cathode lifetime. The use of this type of cathode together with a discharge igniting electrode reduces the minimum operating pressure in the plasma generator to about one third of that required for the generator operation with a single-filament cathode (to 0.04 Pa)« less

Stronger Intermolecular Forces or Closer Molecular Spacing? Key Impact Factor Research of Gelator Self-Assembly Mechanism.

PubMed

Chen, Si; An, Zhihang; Tong, Xiaoqian; Chen, Yining; Ma, Meng; Shi, Yanqin; Wang, Xu

2017-12-19

The benzene ring of low-molecular-weight gelators provides strong intermolecular forces but increases molecular spacing during self-assembly. To explore both of the above influences on the gel properties, we synthesize two gelators (Glu-CBZ and Glu-DPA) consisting of the same terminal long side chain but different aliphatic functional groups. The aliphatic functional groups are carbobenzoxy group and diphenyl phosphate group. The self-assembly driving forces, self-organization patterns, network morphologies, rheological properties, and the influences of solvents are researched through 1 H NMR spectra, Fourier transform infrared spectra, field-emission scanning electron microscopy images, rheological characterizations curves, tube-inversion experiment, and calculation of van't Hoff plots. The results show that the carbobenzoxy group of Glu-CBZ makes molecules pack more tightly such that it improves the gel properties during static equilibrium. Whereas the diphenyl phosphate group of Glu-DPA provides stronger intermolecular forces, performing outstandingly during dynamic equilibrium. It is advantageous to further investigate the competitive relationship in gel system between the increased number of functional groups and the consequent steric effect.

Self-consistent Langmuir waves in resonantly driven thermal plasmas

NASA Astrophysics Data System (ADS)

Lindberg, R. R.; Charman, A. E.; Wurtele, J. S.

2007-12-01

The longitudinal dynamics of a resonantly driven Langmuir wave are analyzed in the limit that the growth of the electrostatic wave is slow compared to the bounce frequency. Using simple physical arguments, the nonlinear distribution function is shown to be nearly invariant in the canonical particle action, provided both a spatially uniform term and higher-order spatial harmonics are included along with the fundamental in the longitudinal electric field. Requirements of self-consistency with the electrostatic potential yield the basic properties of the nonlinear distribution function, including a frequency shift that agrees closely with driven, electrostatic particle simulations over a range of temperatures. This extends earlier work on nonlinear Langmuir waves by Morales and O'Neil [G. J. Morales and T. M. O'Neil, Phys. Rev. Lett. 28, 417 (1972)] and Dewar [R. L. Dewar, Phys. Plasmas 15, 712 (1972)], and could form the basis of a reduced kinetic treatment of plasma dynamics for accelerator applications or Raman backscatter.

Self consistent MHD modeling of the solar wind from coronal holes with distinct geometries

NASA Technical Reports Server (NTRS)

Stewart, G. A.; Bravo, S.

1995-01-01

Utilizing an iterative scheme, a self-consistent axisymmetric MHD model for the solar wind has been developed. We use this model to evaluate the properties of the solar wind issuing from the open polar coronal hole regions of the Sun, during solar minimum. We explore the variation of solar wind parameters across the extent of the hole and we investigate how these variations are affected by the geometry of the hole and the strength of the field at the coronal base.

Similarities between Prescott Lecky's theory of self-consistency and Carl Rogers' self-theory.

PubMed

Merenda, Peter F

2010-10-01

The teachings of Prescott Lecky on the self-concept at Columbia University in the 1920s and 1930s and the posthumous publications of his book on self-consistency beginning in 1945 are compared with the many publications of Carl Rogers on the self-concept beginning in the early 1940s. Given that Rogers was a graduate student at Columbia in the 1920s and 1930s, the striking similarities between these two theorists, as well as claims attributed to Rogers by Rogers' biographers and writers who have quoted Rogers on his works relating to self-theory, strongly suggest that Rogers borrowed from Lecky without giving him the proper credit. Much of Rogers' writings on the self-concept included not only terms and concepts which were original with Lecky, but at times these were actually identical.

From multisensory integration in peripersonal space to bodily self-consciousness: from statistical regularities to statistical inference.

PubMed

Noel, Jean-Paul; Blanke, Olaf; Serino, Andrea

2018-06-06

Integrating information across sensory systems is a critical step toward building a cohesive representation of the environment and one's body, and as illustrated by numerous illusions, scaffolds subjective experience of the world and self. In the last years, classic principles of multisensory integration elucidated in the subcortex have been translated into the language of statistical inference understood by the neocortical mantle. Most importantly, a mechanistic systems-level description of multisensory computations via probabilistic population coding and divisive normalization is actively being put forward. In parallel, by describing and understanding bodily illusions, researchers have suggested multisensory integration of bodily inputs within the peripersonal space as a key mechanism in bodily self-consciousness. Importantly, certain aspects of bodily self-consciousness, although still very much a minority, have been recently casted under the light of modern computational understandings of multisensory integration. In doing so, we argue, the field of bodily self-consciousness may borrow mechanistic descriptions regarding the neural implementation of inference computations outlined by the multisensory field. This computational approach, leveraged on the understanding of multisensory processes generally, promises to advance scientific comprehension regarding one of the most mysterious questions puzzling humankind, that is, how our brain creates the experience of a self in interaction with the environment. © 2018 The Authors. Annals of the New York Academy of Sciences published by Wiley Periodicals, Inc. on behalf of New York Academy of Sciences.

A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

NASA Astrophysics Data System (ADS)

Schimeczek, C.; Engel, D.; Wunner, G.

2012-07-01

Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into

Consistency of field dependence in treated alcoholics.

PubMed

Danahy, S; Kahn, M W

1981-10-01

In accounting for the consistent finding that alcoholics are more field dependent than other groups, research generally supports the predisposition rather than the consequence hypothesis. In this study 32 alcoholics were tested for field dependence with Embedded Figures on admission to and at discharge from a 60-d treatment program. A large and significant drop in the field dependence measure was found, supporting the consequence hypothesis. The pre-posttime period not controlled in other studies, allowing for clearing acute effects and improved nutrition, health, and test motivation, amy account for this change.

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.

Green space definition affects associations of green space with overweight and physical activity.

PubMed

Klompmaker, Jochem O; Hoek, Gerard; Bloemsma, Lizan D; Gehring, Ulrike; Strak, Maciej; Wijga, Alet H; van den Brink, Carolien; Brunekreef, Bert; Lebret, Erik; Janssen, Nicole A H

2018-01-01

In epidemiological studies, exposure to green space is inconsistently associated with being overweight and physical activity, possibly because studies differ widely in their definition of green space exposure, inclusion of important confounders, study population and data analysis. We evaluated whether the association of green space with being overweight and physical activity depended upon definition of greenspace. We conducted a cross-sectional study using data from a Dutch national health survey of 387,195 adults. Distance to the nearest park entrance and surrounding green space, based on the Normalized Difference Vegetation Index (NDVI) or a detailed Dutch land-use database (TOP10NL), was calculated for each residential address. We used logistic regression analyses to study the association of green space exposure with being overweight and being moderately or vigorously physically active outdoors at least 150min/week (self-reported). To study the shape of the association, we specified natural splines and quintiles. The distance to the nearest park entrance was not associated with being overweight or outdoor physical activity. Associations of surrounding green space with being overweight or outdoor physical activity were highly non-linear. For NDVI surrounding greenness, we observed significantly decreased odds of being overweight [300m buffer, odds ratio (OR) = 0.88; 95% CI: 0.86, 0.91] and increased odds for outdoor physical activity [300m buffer, OR = 1.14; 95% CI: 1.10, 1.17] in the highest quintile compared to the lowest quintile. For TOP10NL surrounding green space, associations were mostly non-significant. Associations were generally stronger for subjects living in less urban areas and for the smaller buffers. Associations of green space with being overweight and outdoor physical activity differed considerably between different green space definitions. Associations were strongest for NDVI surrounding greenness. Copyright © 2017 The Authors. Published by

Modeling and analysis of secondary sources coupling for active sound field reduction in confined spaces

NASA Astrophysics Data System (ADS)

Montazeri, Allahyar; Taylor, C. James

2017-10-01

This article addresses the coupling of acoustic secondary sources in a confined space in a sound field reduction framework. By considering the coupling of sources in a rectangular enclosure, the set of coupled equations governing its acoustical behavior are solved. The model obtained in this way is used to analyze the behavior of multi-input multi-output (MIMO) active sound field control (ASC) systems, where the coupling of sources cannot be neglected. In particular, the article develops the analytical results to analyze the effect of coupling of an array of secondary sources on the sound pressure levels inside an enclosure, when an array of microphones is used to capture the acoustic characteristics of the enclosure. The results are supported by extensive numerical simulations showing how coupling of loudspeakers through acoustic modes of the enclosure will change the strength and hence the driving voltage signal applied to the secondary loudspeakers. The practical significance of this model is to provide a better insight on the performance of the sound reproduction/reduction systems in confined spaces when an array of loudspeakers and microphones are placed in a fraction of wavelength of the excitation signal to reduce/reproduce the sound field. This is of particular importance because the interaction of different sources affects their radiation impedance depending on the electromechanical properties of the loudspeakers.

Overview of Advanced Space Propulsion Activities in the Space Environmental Effects Team at MSFC

NASA Technical Reports Server (NTRS)

Edwards, David; Carruth, Ralph; Vaughn, Jason; Schneider, Todd; Kamenetzky, Rachel; Gray, Perry

2000-01-01

Exploration of our solar system, and beyond, requires spacecraft velocities beyond our current technological level. Technologies addressing this limitation are numerous. The Space Environmental Effects (SEE) Team at the Marshall Space Flight Center (MSFC) is focused on three discipline areas of advanced propulsion; Tethers, Beamed Energy, and Plasma. This presentation will give an overview of advanced propulsion related activities in the Space Environmental Effects Team at MSFC. Advancements in the application of tethers for spacecraft propulsion were made while developing the Propulsive Small Expendable Deployer System (ProSEDS). New tether materials were developed to meet the specifications of the ProSEDS mission and new techniques had to be developed to test and characterize these tethers. Plasma contactors were developed, tested and modified to meet new requirements. Follow-on activities in tether propulsion include the Air-SEDS activity. Beamed energy activities initiated with an experimental investigation to quantify the momentum transfer subsequent to high power, 5J, ablative laser interaction with materials. The next step with this experimental investigation is to quantify non-ablative photon momentum transfer. This step was started last year and will be used to characterize the efficiency of solar sail materials before and after exposure to Space Environmental Effects (SEE). Our focus with plasma, for propulsion, concentrates on optimizing energy deposition into a magnetically confined plasma and integration of measurement techniques for determining plasma parameters. Plasma confinement is accomplished with the Marshall Magnetic Mirror (M3) device. Initial energy coupling experiments will consist of injecting a 50 amp electron beam into a target plasma. Measurements of plasma temperature and density will be used to determine the effect of changes in magnetic field structure, beam current, and gas species. Experimental observations will be compared to

Self consistent hydrodynamic description of the plasma wake field excitation induced by a relativistic charged-particle beam in an unmagnetized plasma

NASA Astrophysics Data System (ADS)

Jovanović, Dušan; Fedele, Renato; De Nicola, Sergio; Akhter, Tamina; Belić, Milivoj

2017-12-01

A self-consistent nonlinear hydrodynamic theory is presented of the propagation of a long and thin relativistic electron beam, for a typical plasma wake field acceleration configuration in an unmagnetized and overdense plasma. The random component of the trajectories of the beam particles as well as of their velocity spread is modelled by an anisotropic temperature, allowing the beam dynamics to be approximated as a 3D adiabatic expansion/compression. It is shown that even in the absence of the nonlinear plasma wake force, the localisation of the beam in the transverse direction can be achieved owing to the nonlinearity associated with the adiabatic compression/rarefaction and a coherent stationary state is constructed. Numerical calculations reveal the possibility of the beam focussing and defocussing, but the lifetime of the beam can be significantly extended by the appropriate adjustments, so that transverse oscillations are observed, similar to those predicted within the thermal wave and Vlasov kinetic models.

Activation and Self-Efficacy in a Randomized Trial of a Depression Self-Care Intervention.

PubMed

McCusker, Jane; Lambert, Sylvie D; Cole, Martin G; Ciampi, Antonio; Strumpf, Erin; Freeman, Ellen E; Belzile, Eric

2016-12-01

In a sample of primary care participants with chronic physical conditions and comorbid depressive symptoms: to describe the cross-sectional and longitudinal associations of activation and self-efficacy with demographic, physical and mental health status, health behaviors, depression self-care, health care utilization, and use of self-care tools; and to examine the effects of a depression self-care coaching intervention on these two outcomes. Design/Study Setting. A secondary analysis of activation and self-efficacy data collected as part of a randomized trial to compare the effects of a telephone-based coached depression self-care intervention with a noncoached intervention. Activation (Patient Activation Measure) was measured at baseline and 6 months. Depression self-care self-efficacy was assessed at baseline, at 3 months, and at 6 months. In multivariable cross-sectional analyses (n = 215), activation and/or self-efficacy were associated with language, birthplace, better physical and mental health, individual exercise, specialist visits, and antidepressant nonuse. In longitudinal analyses (n = 158), an increase in activation was associated with increased medication adherence; an increase in self-efficacy was associated with use of cognitive self-care strategies and increases in social and solitary activities. There were significant improvements from baseline to 6 months in activation and self-efficacy scores both among coached and noncoached groups. The self-care coaching intervention did not affect 6-month activation or self-efficacy but was associated with quicker improvement in self-efficacy. Overall, the results for activation and self-efficacy were similar, although self-efficacy correlated more consistently than activation with depression-specific behaviors and was responsive to a depression self-care coaching intervention. © 2016 Society for Public Health Education.

GENESIS: new self-consistent models of exoplanetary spectra

NASA Astrophysics Data System (ADS)

Gandhi, Siddharth; Madhusudhan, Nikku

2017-12-01

We are entering the era of high-precision and high-resolution spectroscopy of exoplanets. Such observations herald the need for robust self-consistent spectral models of exoplanetary atmospheres to investigate intricate atmospheric processes and to make observable predictions. Spectral models of plane-parallel exoplanetary atmospheres exist, mostly adapted from other astrophysical applications, with different levels of sophistication and accuracy. There is a growing need for a new generation of models custom-built for exoplanets and incorporating state-of-the-art numerical methods and opacities. The present work is a step in this direction. Here we introduce GENESIS, a plane-parallel, self-consistent, line-by-line exoplanetary atmospheric modelling code that includes (a) formal solution of radiative transfer using the Feautrier method, (b) radiative-convective equilibrium with temperature correction based on the Rybicki linearization scheme, (c) latest absorption cross-sections, and (d) internal flux and external irradiation, under the assumptions of hydrostatic equilibrium, local thermodynamic equilibrium and thermochemical equilibrium. We demonstrate the code here with cloud-free models of giant exoplanetary atmospheres over a range of equilibrium temperatures, metallicities, C/O ratios and spanning non-irradiated and irradiated planets, with and without thermal inversions. We provide the community with theoretical emergent spectra and pressure-temperature profiles over this range, along with those for several known hot Jupiters. The code can generate self-consistent spectra at high resolution and has the potential to be integrated into general circulation and non-equilibrium chemistry models as it is optimized for efficiency and convergence. GENESIS paves the way for high-fidelity remote sensing of exoplanetary atmospheres at high resolution with current and upcoming observations.

Self-consistent inclusion of space-charge in the traveling wave tube

NASA Technical Reports Server (NTRS)

Freeman, Jon C.

1987-01-01

It is shown how the complete field of the electron beam may be incorporated into the transmission line model theory of the traveling wave tube (TWT). The fact that the longitudinal component of the field due to the bunched beam is not used when formulating the beam-to-circuit coupling equation is not well-known. The fundamental partial differential equation for the traveling wave field is developed and compared with the older (now standard) one. The equation can be solved numerically using the same algorithms, but now the coefficients can be updated continuously as the calculation proceeds down the tube. The coefficients in the older equations are primarily derived from preliminary measurements and some trial and error. The newer coefficients can be found by a recursive method, since each has a well defined physical interpretation and can be calculated once a reasonable first trial solution is postulated. The results of the new expression were compared with those of the older forms, as well as to a field theory model to show the ease in which a reasonable fit to the field prediction is obtained. A complete summary of the existing transmission line modeling of the TWT is given to explain the somewhat vague ideas and techniques in the general area of drifting carrier-traveling circuit wave interactions. The basic assumptions and inconsistencies of the existing theory and areas of confusion in the general literature are examined and hopefully cleared up.

Phase space representation of neutron monitor count rate and atmospheric electric field in relation to solar activity in cycles 21 and 22.

PubMed

Silva, H G; Lopes, I

Heliospheric modulation of galactic cosmic rays links solar cycle activity with neutron monitor count rate on earth. A less direct relation holds between neutron monitor count rate and atmospheric electric field because different atmospheric processes, including fluctuations in the ionosphere, are involved. Although a full quantitative model is still lacking, this link is supported by solid statistical evidence. Thus, a connection between the solar cycle activity and atmospheric electric field is expected. To gain a deeper insight into these relations, sunspot area (NOAA, USA), neutron monitor count rate (Climax, Colorado, USA), and atmospheric electric field (Lisbon, Portugal) are presented here in a phase space representation. The period considered covers two solar cycles (21, 22) and extends from 1978 to 1990. Two solar maxima were observed in this dataset, one in 1979 and another in 1989, as well as one solar minimum in 1986. Two main observations of the present study were: (1) similar short-term topological features of the phase space representations of the three variables, (2) a long-term phase space radius synchronization between the solar cycle activity, neutron monitor count rate, and potential gradient (confirmed by absolute correlation values above ~0.8). Finally, the methodology proposed here can be used for obtaining the relations between other atmospheric parameters (e.g., solar radiation) and solar cycle activity.

Are Informant Reports of Personality More Internally Consistent Than Self Reports of Personality?

PubMed

Balsis, Steve; Cooper, Luke D; Oltmanns, Thomas F

2015-08-01

The present study examined whether informant-reported personality was more or less internally consistent than self-reported personality in an epidemiological community sample (n = 1,449). Results indicated that across the 5 NEO (Neuroticism-Extraversion-Openness) personality factors and the 10 personality disorder trait dimensions, informant reports tended to be more internally consistent than self reports, as indicated by equal or higher Cronbach's alpha scores and higher average interitem correlations. In addition, the informant reports collectively outperformed the self reports for predicting responses on a global measure of health, indicating that the informant reports are not only more reliable than self reports, but they can also be useful in predicting an external criterion. Collectively these findings indicate that informant reports tend to have greater internal consistency than self reports. © The Author(s) 2014.

Harmonic field in knotted space

NASA Astrophysics Data System (ADS)

Duan, Xiuqing; Yao, Zhenwei

2018-04-01

Knotted fields enrich a variety of physical phenomena, ranging from fluid flows, electromagnetic fields, to textures of ordered media. Maxwell's electrostatic equations, whose vacuum solution is mathematically known as a harmonic field, provide an ideal setting to explore the role of domain topology in determining physical fields in confined space. In this work, we show the uniqueness of a harmonic field in knotted tubes, and reduce the construction of a harmonic field to a Neumann boundary value problem. By analyzing the harmonic field in typical knotted tubes, we identify the torsion driven transition from bipolar to vortex patterns. We also analogously extend our discussion to the organization of liquid crystal textures in knotted tubes. These results further our understanding about the general role of topology in shaping a physical field in confined space, and may find applications in the control of physical fields by manipulation of surface topology.

The DOSIS -Experiment onboard the Columbus Laboratory of the International Space Station -First Mission Results from the Active DOSTEL Instruments

NASA Astrophysics Data System (ADS)

Burmeister, Soenke; Berger, Thomas; Beaujean, Rudolf; Boehme, Matthias; Haumann, Lutz; Kortmann, Onno; Labrenz, Johannes; Reitz, Guenther

Besides the effects of the microgravity environment, and the psychological and psychosocial problems encountered in confined spaces, radiation is the main health detriment for long dura-tion human space missions. The radiation environment encountered in space differs in nature from that on earth, consisting mostly of high energetic ions from protons up to iron, resulting in radiation levels far exceeding the ones encountered on earth for occupational radiation workers. Accurate knowledge of the physical characteristics of the space radiation field in dependence on the solar activity, the orbital parameters and the different shielding configurations of the International Space Station ISS is therefore needed. For the investigation of the spatial and temporal distribution of the radiation field inside the European COLUMBUS module the DLR experiment DOSIS (Dose Distribution Inside the ISS) was launched on July 15th 2009 with STS-127 to the ISS. The experimental package was transferred from the Space Shuttle into COLUMBUS on July 18th. It consists in a first part of a combination of passive detector packages (PDP) distributed at 11 locations inside the European Columbus Laboratory. The second part are two active radiation detectors (DOSTELs) with a DDPU (DOSIS Data and Power Unit) in a nomex pouch (DOSIS MAIN BOX) mounted at a fixed location beneath the European Physiology Module (EPM) inside COLUMBUS. After the successful installation the active part has been activated on the 18th July 2009. Each of the DOSTEL units consists of two 6.93 cm PIPS silicon detectors forming a telescope with an opening angle of 120. The two DOSTELs are mounted with their telescope axis perpendicular to each other to investigate anisotropies of the radiation field inside the COLUMBUS module especially during the passes through the South Atlantic Anomaly (SAA) and during Solar Particle Events (SPEs). The data from the DOSTEL units are transferred to ground via the EPM rack which is activated

The development and pilot testing of the self-management programme of activity, coping and education for chronic obstructive pulmonary disease (SPACE for COPD).

PubMed

Apps, Lindsay D; Mitchell, Katy E; Harrison, Samantha L; Sewell, Louise; Williams, Johanna E; Young, Hannah Ml; Steiner, Michael; Morgan, Mike; Singh, Sally J

2013-01-01

There is no independent standardized self-management approach available for chronic obstructive pulmonary disease (COPD). The aim of this project was to develop and test a novel self-management manual for individuals with COPD. Participants with a confirmed diagnosis of COPD were recruited from primary care. A novel self-management manual was developed with health care professionals and patients. Five focus groups were conducted with individuals with COPD (N = 24) during development to confirm and enhance the content of the prototype manual. The Self-management Programme of Activity, Coping and Education for Chronic Obstructive Pulmonary Disease (SPACE for COPD) manual was developed as the focus of a comprehensive self-management approach facilitated by health care professionals. Preference for delivery was initial face-to-face consultation with telephone follow-up. The SPACE for COPD manual was piloted with 37 participants in primary care. Outcome measures included the Self-Report Chronic Respiratory Questionnaire, Incremental Shuttle Walk Test, and Endurance Shuttle Walking Test (ESWT); measurements were taken at baseline and 6 weeks. The pilot study observed statistically significant improvements for the dyspnea domain of the Self-Report Chronic Respiratory Questionnaire and ESWT. Dyspnea showed a mean change of 0.67 (95% confidence interval 0.23-1.11, P = 0.005). ESWT score increased by 302.25 seconds (95% confidence interval 161.47-443.03, P < 0.001). This article describes the development and delivery of a novel self-management approach for COPD. The program, incorporating the SPACE for COPD manual, appears to provoke important changes in exercise capacity and breathlessness for individuals with COPD managed in primary care.

Self-consistent two-phase AGN torus models⋆. SED library for observers

NASA Astrophysics Data System (ADS)

Siebenmorgen, Ralf; Heymann, Frank; Efstathiou, Andreas

2015-11-01

We assume that dust near active galactic nuclei (AGNs) is distributed in a torus-like geometry, which can be described as a clumpy medium or a homogeneous disk, or as a combination of the two (i.e. a two-phase medium). The dust particles considered are fluffy and have higher submillimeter emissivities than grains in the diffuse interstellar medium. The dust-photon interaction is treated in a fully self-consistent three-dimensional radiative transfer code. We provide an AGN library of spectral energy distributions (SEDs). Its purpose is to quickly obtain estimates of the basic parameters of the AGNs, such as the intrinsic luminosity of the central source, the viewing angle, the inner radius, the volume filling factor and optical depth of the clouds, and the optical depth of the disk midplane, and to predict the flux at yet unobserved wavelengths. The procedure is simple and consists of finding an element in the library that matches the observations. We discuss the general properties of the models and in particular the 10 μm silicate band. The AGN library accounts well for the observed scatter of the feature strengths and wavelengths of the peak emission. AGN extinction curves are discussed and we find that there is no direct one-to-one link between the observed extinction and the wavelength dependence of the dust cross sections. We show that objects in the library cover the observed range of mid-infrared colors of known AGNs. The validity of the approach is demonstrated by matching the SEDs of a number of representative objects: Four Seyferts and two quasars for which we present new Herschel photometry, two radio galaxies, and one hyperluminous infrared galaxy. Strikingly, for the five luminous objects we find that pure AGN models fit the SED without needing to postulate starburst activity. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.The SED

The impact of emotional intelligence, self-esteem, and self-image on romantic communication over MySpace.

PubMed

Dong, Qingwen; Urista, Mark A; Gundrum, Duane

2008-10-01

A study based on a survey of 240 individual MySpace users found that low self-esteem encourages young adults to engage in romantic communication (such as having intimate communication with the opposite sex and looking for romantic partners) while higher emotional intelligence discourages such activity. The results also suggested that those who have higher self-image, such as thinking themselves attractive and happy with their appearance, tend to engage in romantic communication. Limitations of the study and suggestion for future study are discussed.

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

PubMed

Hicks, David; Oses, Corey; Gossett, Eric; Gomez, Geena; Taylor, Richard H; Toher, Cormac; Mehl, Michael J; Levy, Ohad; Curtarolo, Stefano

2018-05-01

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This article presents a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self-consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space-group information provided for over 54 000 entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied to all 1.7+ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated ab initio framework AFLOW.

Self-consistent field calculations of conductance through conjugated molecules at finite bias

NASA Astrophysics Data System (ADS)

Paulsson, Magnus; Stafström, Sven

2001-03-01

Conductance through conjugated molecules have previously been calculated for a large number of systems using the Landauer formula but only a few calculations have included charging effects. In this study we present calculations in the mean field approximation of the conductance of metal-molecule-metal systems using two different kinds of molecules for a large number of configurations and applied biases. The molecules are described in the Pariser-Parr Pople model. Current-voltage (I-V) characteristics and charge distribution of the molecule connected by one dimensional leads to reservoirs is solved within the Hartree-Fock approximation. Charging of the molecule occurs when the chemical potential of the reservoirs approach the resonant tunneling levels. The ensuing potential difference, due to the charging, shifts the tunneling peaks which affects the I-V curves considerably. Asymmetrical interaction with the metal leads, e.g. molecule on a metal surface contacted with an STM-tip, also give asymmetrical I-V curves where the potential of the molecule is shown to more closely follow the potential of the surface. Negative differential conductance is discussed in systems consisting of two weakly coupled molecules.

Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization

DOE PAGES

Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas; ...

2015-03-24

Here we implemented the Gaussian charge-on-spring (GCOS) version of the original self-consistent field implementation of the Gaussian Charge Polarizable water model and test its accuracy to represent the polarization behavior of the original model involving smeared charges and induced dipole moments. Moreover, for that purpose we adapted the recently developed multiple-particle-move (MPM) within the Gibbs and isochoric-isothermal ensembles Monte Carlo methods for the efficient simulation of polarizable fluids. We also assessed the accuracy of the GCOS representation by a direct comparison of the resulting vapor-liquid phase envelope, microstructure, and relevant microscopic descriptors of water polarization along the orthobaric curve againstmore » the corresponding quantities from the actual GCP water model.« less

Light-activated self-propelled colloids

PubMed Central

Palacci, J.; Sacanna, S.; Kim, S.-H.; Yi, G.-R.; Pine, D. J.; Chaikin, P. M.

2014-01-01

Light-activated self-propelled colloids are synthesized and their active motion is studied using optical microscopy. We propose a versatile route using different photoactive materials, and demonstrate a multiwavelength activation and propulsion. Thanks to the photoelectrochemical properties of two semiconductor materials (α-Fe2O3 and TiO2), a light with an energy higher than the bandgap triggers the reaction of decomposition of hydrogen peroxide and produces a chemical cloud around the particle. It induces a phoretic attraction with neighbouring colloids as well as an osmotic self-propulsion of the particle on the substrate. We use these mechanisms to form colloidal cargos as well as self-propelled particles where the light-activated component is embedded into a dielectric sphere. The particles are self-propelled along a direction otherwise randomized by thermal fluctuations, and exhibit a persistent random walk. For sufficient surface density, the particles spontaneously form ‘living crystals’ which are mobile, break apart and reform. Steering the particle with an external magnetic field, we show that the formation of the dense phase results from the collisions heads-on of the particles. This effect is intrinsically non-equilibrium and a novel principle of organization for systems without detailed balance. Engineering families of particles self-propelled by different wavelength demonstrate a good understanding of both the physics and the chemistry behind the system and points to a general route for designing new families of self-propelled particles. PMID:25332383

Medial cortex activity, self-reflection and depression.

PubMed

Johnson, Marcia K; Nolen-Hoeksema, Susan; Mitchell, Karen J; Levin, Yael

2009-12-01

Using functional magnetic resonance imaging, we investigated neural activity associated with self-reflection in depressed [current major depressive episode (MDE)] and healthy control participants, focusing on medial cortex areas previously shown to be associated with self-reflection. Both the MDE and healthy control groups showed greater activity in anterior medial cortex (medial frontal gyrus, anterior cingulate gyrus) when cued to think about hopes and aspirations compared with duties and obligations, and greater activity in posterior medial cortex (precuneus, posterior cingulate) when cued to think about duties and obligations (Experiment 1). However, the MDE group showed less activity than controls in the same area of medial frontal cortex when self-referential cues were more ambiguous with respect to valence (Experiment 2), and less deactivation in a non-self-referential condition in both experiments. Furthermore, individual differences in rumination were positively correlated with activity in both anterior and posterior medial cortex during non-self-referential conditions. These results provide converging evidence for a dissociation of anterior and posterior medial cortex depending on the focus of self-relevant thought. They also provide neural evidence consistent with behavioral findings that depression is associated with disruption of positively valenced thoughts in response to ambiguous cues, and difficulty disengaging from self-reflection when it is appropriate to do so.

Medial cortex activity, self-reflection and depression

PubMed Central

Nolen-Hoeksema, Susan; Mitchell, Karen J.; Levin, Yael

2009-01-01

Using functional magnetic resonance imaging, we investigated neural activity associated with self-reflection in depressed [current major depressive episode (MDE)] and healthy control participants, focusing on medial cortex areas previously shown to be associated with self-reflection. Both the MDE and healthy control groups showed greater activity in anterior medial cortex (medial frontal gyrus, anterior cingulate gyrus) when cued to think about hopes and aspirations compared with duties and obligations, and greater activity in posterior medial cortex (precuneus, posterior cingulate) when cued to think about duties and obligations (Experiment 1). However, the MDE group showed less activity than controls in the same area of medial frontal cortex when self-referential cues were more ambiguous with respect to valence (Experiment 2), and less deactivation in a non-self-referential condition in both experiments. Furthermore, individual differences in rumination were positively correlated with activity in both anterior and posterior medial cortex during non-self-referential conditions. These results provide converging evidence for a dissociation of anterior and posterior medial cortex depending on the focus of self-relevant thought. They also provide neural evidence consistent with behavioral findings that depression is associated with disruption of positively valenced thoughts in response to ambiguous cues, and difficulty disengaging from self-reflection when it is appropriate to do so. PMID:19620180

Self-Consistent Ring Current/Electromagnetic Ion Cyclotron Waves Modeling

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.

2006-01-01

The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. For example, the EMlC waves cause the RC decay on a time scale of about one hour or less during the main phase of storms. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at the meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

Activities on space debris in Europe

NASA Astrophysics Data System (ADS)

Flury, W.

2001-10-01

Activities on space debris in Europe are carried out by ESA, by national space agencies such as ASI (Italy), BNSC (United Kingdom), CNES (France) and DLR (Germany) and by various research groups. The objectives of ESA's activities in the field of space debris have been defined by the Council of ESA in 1989, and were updated in 2000 with the adoption of the Resolution for a European policy on the protection of the space environment from debris. ESA's debris-related activities comprise research, application of debris mitigation measures and international cooperation. The research activities address the knowledge of the terrestrial particulate environment, risk assessment, hypervelocity impacts and protection, and preventative measures. In all these areas substantial progress has been achieved. Examples are the MASTER 99 model, the DISCOS database, beam-park experiments with the FGAN radar, the discovery of a small-size debris population in GEO with the Space Debris telescope at the Teide observatory, and the GORID dust detector in the geostationary orbit. The ESA Space Debris Mitigation Handbook was issued, and in a joint effort of ESA and the national agencies ASI, BNSC, CNES and DLR the European Space Debris Safety and Mitigation Standard (draft) was established. This standard will be harmonized with standards of other agencies through the deliberations in the Inter-Agency Space Debris Coordination Committee (IADC). In order to strengthen the European cooperation, the pilot network of centers - Working Group on Space Debris was created in 2000. The members are ESA, ASI, BNSC, CNES and DLR. An integrated work plan has been established for the period 2001-2003. Global cooperation among the space-faring nations is achieved through the IADC. ESA and its Member States strongly support the deliberations on space debris within the United Nations Committee on the Peaceful Uses of Outer Space (UNCOPUOS).

Self-consistency tests of large-scale dynamics parameterizations for single-column modeling

DOE PAGES

Edman, Jacob P.; Romps, David M.

2015-03-18

Large-scale dynamics parameterizations are tested numerically in cloud-resolving simulations, including a new version of the weak-pressure-gradient approximation (WPG) introduced by Edman and Romps (2014), the weak-temperature-gradient approximation (WTG), and a prior implementation of WPG. We perform a series of self-consistency tests with each large-scale dynamics parameterization, in which we compare the result of a cloud-resolving simulation coupled to WTG or WPG with an otherwise identical simulation with prescribed large-scale convergence. In self-consistency tests based on radiative-convective equilibrium (RCE; i.e., no large-scale convergence), we find that simulations either weakly coupled or strongly coupled to either WPG or WTG are self-consistent, butmore » WPG-coupled simulations exhibit a nonmonotonic behavior as the strength of the coupling to WPG is varied. We also perform self-consistency tests based on observed forcings from two observational campaigns: the Tropical Warm Pool International Cloud Experiment (TWP-ICE) and the ARM Southern Great Plains (SGP) Summer 1995 IOP. In these tests, we show that the new version of WPG improves upon prior versions of WPG by eliminating a potentially troublesome gravity-wave resonance.« less

Youth activity spaces and daily exposure to tobacco outlets.

PubMed

Lipperman-Kreda, Sharon; Morrison, Christopher; Grube, Joel W; Gaidus, Andrew

2015-07-01

We explored whether exposure to tobacco outlets in youths' broader activity spaces differs from that obtained using traditional geographic measures of exposure to tobacco outlet within buffers around homes and schools. Youths completed an initial survey, daily text-prompted surveys, and carried GPS-enabled phones for one week. GPS locations were geocoded and activity spaces were constructed by joining sequential points. We calculated the number of tobacco outlets around these polylines and around homes and schools. Results suggest that activity spaces provide a more accurate measure of tobacco outlet exposures than traditional measures. Assessing tobacco outlet exposure within activity spaces may yield significant information to advance the field. Copyright © 2015 Elsevier Ltd. All rights reserved.

Modes of self-organization of diluted bubbly liquids in acoustic fields: One-dimensional theory.

PubMed

Gumerov, Nail A; Akhatov, Iskander S

2017-02-01

The paper is dedicated to mathematical modeling of self-organization of bubbly liquids in acoustic fields. A continuum model describing the two-way interaction of diluted polydisperse bubbly liquids and acoustic fields in weakly-nonlinear approximation is studied analytically and numerically in the one-dimensional case. It is shown that the regimes of self-organization of monodisperse bubbly liquids can be controlled by only a few dimensionless parameters. Two basic modes, clustering and propagating shock waves of void fraction (acoustically induced transparency), are identified and criteria for their realization in the space of parameters are proposed. A numerical method for solving of one-dimensional self-organization problems is developed. Computational results for mono- and polydisperse systems are discussed.

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.

Mean-field theory of a plastic network of integrate-and-fire neurons.

PubMed

Chen, Chun-Chung; Jasnow, David

2010-01-01

We consider a noise-driven network of integrate-and-fire neurons. The network evolves as result of the activities of the neurons following spike-timing-dependent plasticity rules. We apply a self-consistent mean-field theory to the system to obtain the mean activity level for the system as a function of the mean synaptic weight, which predicts a first-order transition and hysteresis between a noise-dominated regime and a regime of persistent neural activity. Assuming Poisson firing statistics for the neurons, the plasticity dynamics of a synapse under the influence of the mean-field environment can be mapped to the dynamics of an asymmetric random walk in synaptic-weight space. Using a master equation for small steps, we predict a narrow distribution of synaptic weights that scales with the square root of the plasticity rate for the stationary state of the system given plausible physiological parameter values describing neural transmission and plasticity. The dependence of the distribution on the synaptic weight of the mean-field environment allows us to determine the mean synaptic weight self-consistently. The effect of fluctuations in the total synaptic conductance and plasticity step sizes are also considered. Such fluctuations result in a smoothing of the first-order transition for low number of afferent synapses per neuron and a broadening of the synaptic-weight distribution, respectively.

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.

A Self-Management Programme of Activity Coping and Education - SPACE for COPD(C) - in primary care: The protocol for a pragmatic trial.

PubMed

Bourne, Claire LA; Kanabar, Pratiksha; Mitchell, Katy; Schreder, Sally; Houchen-Wolloff, Linzy; Bankart, M John G; Apps, Lindsay; Hewitt, Stacey; Harvey-Dunstan, Theresa; Singh, Sally J

2017-07-10

National guidance for chronic obstructive pulmonary disease (COPD) suggests that self-management support be provided for patients. Our institution has developed a standardised, manual-based, supported self-management programme: Self-Management Programme of Activity Coping and Education (SPACE for COPD(C)). SPACE was previously piloted on a 1-2-1 basis, delivered by researchers, to individuals with COPD. Discussions with stakeholders highlighted considerable interest in delivering the SPACE for COPD(C) intervention as a group-based self-management programme facilitated by healthcare professionals (HCPs) in primary care settings. The study aims are to explore the feasibility, acceptability and efficacy for the intervention to be delivered and supported by HCPs and to examine whether group-based delivery of SPACE for COPD(C), with sustained support, improves patient outcomes following the SPACE for COPD(C) intervention. A prospective, multi-site, single-blinded randomised controlled trial (RCT) will be conducted, with follow-up at 6 and 9 months. Participants will be randomly assigned to either the control group (usual care) or intervention group (a six-session, group-based SPACE for COPD(C)self-management programme delivered over 5 months). The primary outcome is change in COPD assessment test at 6 months.A discussion session will be conducted with HCPs who deliver the intervention to discuss and gain insight into any potential facilitators/barriers to implementing the intervention in practice. Furthermore, we will conduct semi-structured focus groups with intervention participants to understand feasibility and acceptability. All qualitative data will be analysed thematically. The project has received a favourable opinion from South Hampshire B Research Ethics Committee, REC reference: 14/SC/1169 and full R&D approval from the University Hospitals of Leicester NHS Trust: 152408.Study results will be disseminated through appropriate peer-reviewed journals, national

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.

Student Self-Reported Learning Outcomes of Field Trips: The pedagogical impact

NASA Astrophysics Data System (ADS)

Lavie Alon, Nirit; Tal, Tali

2015-05-01

In this study, we used the classification and regression trees (CART) method to draw relationships between student self-reported learning outcomes in 26 field trips to natural environments and various characteristics of the field trip that include variables associated with preparation and pedagogy. We wished to examine the extent to which the preparation for the field trip, its connection to the school curriculum, and the pedagogies used, affect students' self-reported outcomes in three domains: cognitive, affective, and behavioral; and the extent the students' socioeconomic group and the guide's affiliation affect students' reported learning outcomes. Given that most of the field trips were guide-centered, the most important variable that affected the three domains of outcomes was the guide's storytelling. Other variables that showed relationships with self-reported outcomes were physical activity and making connections to everyday life-all of which we defined as pedagogical variables. We found no significant differences in student self-reported outcomes with respect to their socioeconomic group and the guide's organizational affiliation.

TOPICA/TORIC integration for self-consistent antenna and plasma analysis

NASA Astrophysics Data System (ADS)

Maggiora, Riccardo; Lancellotti, Vito; Milanesio, Daniele; Kyrytsya, Volodymyr; Vecchi, Giuseppe; Bonoli, Paul T.; Wright, John C.

2006-10-01

TOPICA [1] is a numerical suite conceived for prediction and analysis of plasma-facing antennas. It can handle real-life 3D antenna geometries (with housing, Faraday screen, etc.) as well as a realistic plasma model, including measured density and temperature profiles. TORIC [2] solves the finite Larmor radius wave equations in the ICRF regime in arbitrary axisymmetric toroidal plasmas. Due to the approach followed in developing TOPICA (i.e. the formal splitting of the problem in the vacuum region around the antenna and the plasma region inside the toroidal chamber), the code lends itself to handle toroidal plasmas, provided TORIC is run independently to yield the plasma surface admittance tensorsY (m,m',n). The latter enter directly into the integral equations solved by TOPICA, thus allowing a far more accurate plasma description that accounts for curvature effects. TOPICA outputs comprise, among others, the EM fields in front of the plasma: these can in turn be input to TORIC, in order to self-consistently determine the EM field propagation in the plasma. In this work, we report on the theory underlying the TOPICA/TORIC integration and the ongoing evolution of the two codes. [1] V. Lancellotti et al., Nucl. Fusion, 46 (2006) S476 [2] M. Brambilla, Plasma Phys. Contr. Fusion (1999) 41 1

Maier-Saupe model of polymer nematics: Comparing free energies calculated with Self Consistent Field theory and Monte Carlo simulations.

PubMed

Greco, Cristina; Jiang, Ying; Chen, Jeff Z Y; Kremer, Kurt; Daoulas, Kostas Ch

2016-11-14

Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.

Self-Consistent Ring Current Modeling with Propagating Electromagnetic Ion Cyclotron Waves in the Presence of Heavy Ions

NASA Technical Reports Server (NTRS)

Khazanov, George V.

2006-01-01

The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. To describe the RC evolution itself this study uses the ring current-atmosphere interaction model (RAM). RAM solves the gyration and bounce-averaged Boltzmann-Landau equation inside of geosynchronous orbit. Originally developed at the University of Michigan, there are now several branches of this model currently in use as describe by Liemohn namely those at NASA Goddard Space Flight Center This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at GEM meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.

Incorporating Sediment Compaction Into a Gravitationally Self-consistent Model for Global Sea-level Change

NASA Astrophysics Data System (ADS)

Ferrier, K.; Mitrovica, J. X.

2015-12-01

In sedimentary deltas and fans, sea-level changes are strongly modulated by the deposition and compaction of marine sediment. The deposition of sediment and incorporation of water into the sedimentary pore space reduces sea level by increasing the elevation of the seafloor, which reduces the thickness of sea-water above the bed. In a similar manner, the compaction of sediment and purging of water out of the sedimentary pore space increases sea level by reducing the elevation of the seafloor, which increases the thickness of sea water above the bed. Here we show how one can incorporate the effects of sediment deposition and compaction into the global, gravitationally self-consistent sea-level model of Dalca et al. (2013). Incorporating sediment compaction requires accounting for only one additional quantity that had not been accounted for in Dalca et al. (2013): the mean porosity in the sediment column. We provide a general analytic framework for global sea-level changes including sediment deposition and compaction, and we demonstrate how sea level responds to deposition and compaction under one simple parameterization for compaction. The compaction of sediment generates changes in sea level only by changing the elevation of the seafloor. That is, sediment compaction does not affect the mass load on the crust, and therefore does not generate perturbations in crustal elevation or the gravity field that would further perturb sea level. These results have implications for understanding sedimentary effects on sea-level changes and thus for disentangling the various drivers of sea-level change. ReferencesDalca A.V., Ferrier K.L., Mitrovica J.X., Perron J.T., Milne G.A., Creveling J.R., 2013. On postglacial sea level - III. Incorporating sediment redistribution. Geophysical Journal International, doi: 10.1093/gji/ggt089.

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

Integration of RAM-SCB into the Space Weather Modeling Framework

DOE PAGES

Welling, Daniel; Toth, Gabor; Jordanova, Vania Koleva; ...

2018-02-07

We present that numerical simulations of the ring current are a challenging endeavor. They require a large set of inputs, including electric and magnetic fields and plasma sheet fluxes. Because the ring current broadly affects the magnetosphere-ionosphere system, the input set is dependent on the ring current region itself. This makes obtaining a set of inputs that are self-consistent with the ring current difficult. To overcome this challenge, researchers have begun coupling ring current models to global models of the magnetosphere-ionosphere system. This paper describes the coupling between the Ring current Atmosphere interaction Model with Self-Consistent Magnetic field (RAM-SCB) tomore » the models within the Space Weather Modeling Framework. Full details on both previously introduced and new coupling mechanisms are defined. Finally, the impact of self-consistently including the ring current on the magnetosphere-ionosphere system is illustrated via a set of example simulations.« less

Integration of RAM-SCB into the Space Weather Modeling Framework

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

Welling, Daniel; Toth, Gabor; Jordanova, Vania Koleva

We present that numerical simulations of the ring current are a challenging endeavor. They require a large set of inputs, including electric and magnetic fields and plasma sheet fluxes. Because the ring current broadly affects the magnetosphere-ionosphere system, the input set is dependent on the ring current region itself. This makes obtaining a set of inputs that are self-consistent with the ring current difficult. To overcome this challenge, researchers have begun coupling ring current models to global models of the magnetosphere-ionosphere system. This paper describes the coupling between the Ring current Atmosphere interaction Model with Self-Consistent Magnetic field (RAM-SCB) tomore » the models within the Space Weather Modeling Framework. Full details on both previously introduced and new coupling mechanisms are defined. Finally, the impact of self-consistently including the ring current on the magnetosphere-ionosphere system is illustrated via a set of example simulations.« less

Active turbulence in a gas of self-assembled spinners

PubMed Central

Kokot, Gašper; Das, Shibananda; Winkler, Roland G.; Aranson, Igor S.; Snezhko, Alexey

2017-01-01

Colloidal particles subject to an external periodic forcing exhibit complex collective behavior and self-assembled patterns. A dispersion of magnetic microparticles confined at the air–liquid interface and energized by a uniform uniaxial alternating magnetic field exhibits dynamic arrays of self-assembled spinners rotating in either direction. Here, we report on experimental and simulation studies of active turbulence and transport in a gas of self-assembled spinners. We show that the spinners, emerging as a result of spontaneous symmetry breaking of clock/counterclockwise rotation of self-assembled particle chains, generate vigorous vortical flows at the interface. An ensemble of spinners exhibits chaotic dynamics due to self-generated advection flows. The same-chirality spinners (clockwise or counterclockwise) show a tendency to aggregate and form dynamic clusters. Emergent self-induced interface currents promote active diffusion that could be tuned by the parameters of the external excitation field. Furthermore, the erratic motion of spinners at the interface generates chaotic fluid flow reminiscent of 2D turbulence. Our work provides insight into fundamental aspects of collective transport in active spinner materials and yields rules for particle manipulation at the microscale. PMID:29158382

Active turbulence in a gas of self-assembled spinners

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

Kokot, Gasper; Das, Shibananda; Winkler, Roland G.

Colloidal particles subject to an external periodic forcing exhibit complex collective behavior and self-assembled patterns. A dispersion of magnetic microparticles confined at the air-liquid interface and energized by a uniform uniaxial alternating magnetic field exhibits dynamic arrays of self-assembled spinners rotating in either direction. Here, we report on experimental and simulation studies of active turbulence and transport in a gas of self-assembled spinners. We show that the spinners, emerging as a result of spontaneous symmetry breaking of clock/counterclockwise rotation of self-assembled particle chains, generate vigorous vortical flows at the interface. An ensemble of spinners exhibits chaotic dynamics due to self-generatedmore » advection flows. The same-chirality spinners (clockwise or counterclock-wise) show a tendency to aggregate and form dynamic clusters. Emergent self-induced interface currents promote active diffusion that could be tuned by the parameters of the external excitation field. Furthermore, the erratic motion of spinners at the interface generates chaotic fluid flow reminiscent of 2D turbulence. As a result, our work provides insight into fundamental aspects of collective transport in active spinner materials and yields rules for particle manipulation at the microscale.« less

Active turbulence in a gas of self-assembled spinners

DOE PAGES

Kokot, Gasper; Das, Shibananda; Winkler, Roland G.; ...

2017-11-20

Colloidal particles subject to an external periodic forcing exhibit complex collective behavior and self-assembled patterns. A dispersion of magnetic microparticles confined at the air-liquid interface and energized by a uniform uniaxial alternating magnetic field exhibits dynamic arrays of self-assembled spinners rotating in either direction. Here, we report on experimental and simulation studies of active turbulence and transport in a gas of self-assembled spinners. We show that the spinners, emerging as a result of spontaneous symmetry breaking of clock/counterclockwise rotation of self-assembled particle chains, generate vigorous vortical flows at the interface. An ensemble of spinners exhibits chaotic dynamics due to self-generatedmore » advection flows. The same-chirality spinners (clockwise or counterclock-wise) show a tendency to aggregate and form dynamic clusters. Emergent self-induced interface currents promote active diffusion that could be tuned by the parameters of the external excitation field. Furthermore, the erratic motion of spinners at the interface generates chaotic fluid flow reminiscent of 2D turbulence. As a result, our work provides insight into fundamental aspects of collective transport in active spinner materials and yields rules for particle manipulation at the microscale.« less

A Self-Consistent Model of the Interacting Ring Current Ions and Electromagnetic Ion Cyclotron Waves, Initial Results: Waves and Precipitating Fluxes

NASA Technical Reports Server (NTRS)

Khazanov, G. V.; Gamayunov, K. V.; Jordanova, V. K.; Krivorutsky, E. N.

2002-01-01

Initial results from a newly developed model of the interacting ring current ions and ion cyclotron waves are presented. The model is based on the system of two kinetic equations: one equation describes the ring current ion dynamics, and another equation describes wave evolution. The system gives a self-consistent description of the ring current ions and ion cyclotron waves in a quasilinear approach. These equations for the ion phase space distribution function and for the wave power spectral density were solved on aglobal magnetospheric scale undernonsteady state conditions during the 2-5 May 1998 storm. The structure and dynamics of the ring current proton precipitating flux regions and the ion cyclotron wave-active zones during extreme geomagnetic disturbances on 4 May 1998 are presented and discussed in detail.

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift calculations

NASA Astrophysics Data System (ADS)

Minezawa, Noriyuki; Kato, Shigeki

2007-02-01

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

Efficient implementation of three-dimensional reference interaction site model self-consistent-field method: application to solvatochromic shift calculations.

PubMed

Minezawa, Noriyuki; Kato, Shigeki

2007-02-07

The authors present an implementation of the three-dimensional reference interaction site model self-consistent-field (3D-RISM-SCF) method. First, they introduce a robust and efficient algorithm for solving the 3D-RISM equation. The algorithm is a hybrid of the Newton-Raphson and Picard methods. The Jacobian matrix is analytically expressed in a computationally useful form. Second, they discuss the solute-solvent electrostatic interaction. For the solute to solvent route, the electrostatic potential (ESP) map on a 3D grid is constructed directly from the electron density. The charge fitting procedure is not required to determine the ESP. For the solvent to solute route, the ESP acting on the solute molecule is derived from the solvent charge distribution obtained by solving the 3D-RISM equation. Matrix elements of the solute-solvent interaction are evaluated by the direct numerical integration. A remarkable reduction in the computational time is observed in both routes. Finally, the authors implement the first derivatives of the free energy with respect to the solute nuclear coordinates. They apply the present method to "solute" water and formaldehyde in aqueous solvent using the simple point charge model, and the results are compared with those from other methods: the six-dimensional molecular Ornstein-Zernike SCF, the one-dimensional site-site RISM-SCF, and the polarizable continuum model. The authors also calculate the solvatochromic shifts of acetone, benzonitrile, and nitrobenzene using the present method and compare them with the experimental and other theoretical results.

Engineering Ultimate Self-Protection in Autonomic Agents for Space Exploration Missions

NASA Technical Reports Server (NTRS)

Sterritt, Roy; Hinchey, Mike

2005-01-01

NASA's Exploration Initiative (EI) will push space exploration missions to the limit. Future missions will be required to be self-managing as well as self-directed, in order to meet the challenges of human and robotic space exploration. We discuss security and self protection in autonomic agent based-systems, and propose the ultimate self-protection mechanism for such systems-self-destruction. Like other metaphors in Autonomic Computing, this is inspired by biological systems, and is the analog of biological apoptosis. Finally, we discus the role it might play in future NASA space exploration missions.

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

NASA Astrophysics Data System (ADS)

Estève, D.; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Breton, S.; Donnel, P.; Asahi, Y.; Bourdelle, C.; Dif-Pradalier, G.; Ehrlacher, C.; Emeriau, C.; Ghendrih, Ph.; Gillot, C.; Latu, G.; Passeron, C.

2018-03-01

Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code (Grandgirard et al 2016 Comput. Phys. Commun. 207 35). A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime that is probably relevant for tungsten, the standard expression for the neoclassical impurity flux is shown to be recovered from gyrokinetics with the employed collision operator. Purely neoclassical simulations of deuterium plasma with trace impurities of helium, carbon and tungsten lead to impurity diffusion coefficients, inward pinch velocities due to density peaking, and thermo-diffusion terms which quantitatively agree with neoclassical predictions and NEO simulations (Belli et al 2012 Plasma Phys. Control. Fusion 54 015015). The thermal screening factor appears to be less than predicted analytically in the Pfirsch-Schlüter regime, which can be detrimental to fusion performance. Finally, self-consistent nonlinear simulations have revealed that the tungsten impurity flux is not the sum of turbulent and neoclassical fluxes computed separately, as is usually assumed. The synergy partly results from the turbulence-driven in-out poloidal asymmetry of tungsten density. This result suggests the need for self-consistent simulations of impurity transport, i.e. including both turbulence and neoclassical physics, in view of quantitative predictions for ITER.

A New Approach for Spectroradiometric Calibration Consistency on the Ground and in Space

NASA Technical Reports Server (NTRS)

Heath, Donald F.; Geprgoev. Geprgo

2013-01-01

A Space-based Calibration Transfer Spectroradiometer (SCATS) is combined with a ground calibration spectral albedo radiometric standard which consists of an opaque quartz glass Mie scattering diffuser (MSD) which has very good Lambertian scattering properties in both reflectance and transmittance modes. This system provides the capability for determining long term changes in the spectral albedo calibrations which operate in the solar reflective wavelength region. The spectral albedo calibration would be traceable to the SIRCUS and STARR NIST calibration facilities. The on-orbit radiometric standard is the Sun. The NIST traceable ground spectral albedo calibration is invariant between the ground and on-orbit over the instrument lifetime due to the use of a field of view defining mechanical baffle to differentiate between radiance and irradiance.

[Validity and reliability of a scale to assess self-efficacy for physical activity in elderly].

PubMed

Borges, Rossana Arruda; Rech, Cassiano Ricardo; Meurer, Simone Teresinha; Benedetti, Tânia Rosane Bertoldo

2015-04-01

This study aimed to analyze the confirmatory factor validity and reliability of a self-efficacy scale for physical activity in a sample of 118 elderly (78% women) from 60 to 90 years of age. Mplus 6.1 was used to evaluate the confirmatory factor analysis. Reliability was tested by internal consistency and temporal stability. The original scale consisted of five items with dichotomous answers (yes/no), independently for walking and moderate and vigorous physical activity. The analysis excluded the item related to confidence in performing physical activities when on vacation. Two constructs were identified, called "self-efficacy for walking" and "self-efficacy for moderate and vigorous physical activity", with a factor load ≥ 0.50. Internal consistency was adequate both for walking (> 0.70) and moderate and vigorous physical activity (> 0.80), and temporal stability was adequate for all the items. In conclusion, the self-efficacy scale for physical activity showed adequate validity, reliability, and internal consistency for evaluating this construct in elderly Brazilians.

The DOSIS and DOSIS 3D Experiments onboard the International Space Station - Results from the Active DOSTEL Instruments

NASA Astrophysics Data System (ADS)

Burmeister, Soenke; Berger, Thomas; Reitz, Guenther; Beaujean, Rudolf; Boehme, Matthias; Haumann, Lutz; Labrenz, Johannes; Kortmann, Onno

2012-07-01

Besides the effects of the microgravity environment, and the psychological and psychosocial problems experienced in confined spaces, radiation is the main health detriment for long duration human space missions. The radiation environment encountered in space differs in nature from that on earth, consisting mostly of high energetic ions from protons up to iron, resulting in radiation levels far exceeding the ones present on earth for occupational radiation workers. Accurate knowledge of the physical characteristics of the space radiation field in dependence on the solar activity, the orbital parameters and the different shielding configurations of the International Space Station ISS is therefore needed. For the investigation of the spatial and temporal distribution of the radiation field inside the European COLUMBUS module the experiment DOSIS (Dose Distribution Inside the ISS) under the lead of DLR was launched on July 15th 2009 with STS-127 to the ISS. The experimental package was transferred from the Space Shuttle into COLUMBUS on July 18th. It consists of a combination of passive detector packages (PDP) distributed at 11 locations inside the European Columbus Laboratory and two active radiation detectors (DOSTELs) with a DDPU (DOSTEL Data and Power Unit) in a nomex pouch (DOSIS MAIN BOX) mounted at a fixed location beneath the European Physiology Module rack (EPM) inside COLUMBUS. The DOSTELs measured during the lowest solar minimum conditions in the space age from July 18th 2009 to June 16th 2011. In July 2011 the active hardware was transferred to ground for refurbishment and preparation for the DOSIS-3D experiment. The hardware will be launched with the Soyuz 30S flight to the ISS on May 15th 2012 and activated approximately ten days later. Data will be transferred from the DOSTEL units to ground via the EPM rack which is activated approximately every four weeks for this action. First Results for the active DOSIS-3D measurements such as count rate profiles

Self-guided field trips for students of environments

NASA Astrophysics Data System (ADS)

Moore, G.; Kerr, Roger; Hadgraft, Roger

2011-05-01

In many learning institutions around the world, there is a trend towards larger classes, more flexible learning pathways and reduced teaching resources. Experiential learning is often used in the form of site visits or field trips for students studying engineering, natural resource management, geography and similar disciplines. Providing opportunities for students to undertake field trips without the traditional support mechanism is one of the more challenging issues for subject designers. How can large cohorts of students gain practical exposure to various aspects of the natural or built environment? Although this is typically done using traditional site visits and fieldwork with a high staff/student ratio, the goal has been to use action research to design and develop resources to enable small groups (three or four) to make self-guided visits to sites close to campus. Multimedia resources to examine and interpret aspects of the site that relate to their on-campus learning guide the students. One critical issue in the success of these activities has been proper risk assessment and control procedures. The outcome of this research is a framework to provide a safe, active learning experience by way of self-guided field trips that is suitable for implementation with large classes.

Self-induced polar order of active Brownian particles in a harmonic trap.

PubMed

Hennes, Marc; Wolff, Katrin; Stark, Holger

2014-06-13

Hydrodynamically interacting active particles in an external harmonic potential form a self-assembled fluid pump at large enough Péclet numbers. Here, we give a quantitative criterion for the formation of the pump and show that particle orientations align in the self-induced flow field in surprising analogy to ferromagnetic order where the active Péclet number plays the role of inverse temperature. The particle orientations follow a Boltzmann distribution Φ(p) ∼ exp(Ap(z)) where the ordering mean field A scales with the active Péclet number and polar order parameter. The mean flow field in which the particles' swimming directions align corresponds to a regularized Stokeslet with strength proportional to swimming speed. Analytic mean-field results are compared with results from Brownian dynamics simulations with hydrodynamic interactions included and are found to capture the self-induced alignment very well.

Numerical analysis of real gas MHD flow on two-dimensional self-field MPD thrusters

NASA Astrophysics Data System (ADS)

Xisto, Carlos M.; Páscoa, José C.; Oliveira, Paulo J.

2015-07-01

A self-field magnetoplasmadynamic (MPD) thruster is a low-thrust electric propulsion space-system that enables the usage of magnetohydrodynamic (MHD) principles for accelerating a plasma flow towards high speed exhaust velocities. It can produce an high specific impulse, making it suitable for long duration interplanetary space missions. In this paper numerical results obtained with a new code, which is being developed at C-MAST (Centre for Mechanical and Aerospace Technologies), for a two-dimensional self-field MPD thruster are presented. The numerical model is based on the macroscopic MHD equations for compressible and electrically resistive flow and is able to predict the two most important thrust mechanisms that are associated with this kind of propulsion system, namely the thermal thrust and the electromagnetic thrust. Moreover, due to the range of very high temperatures that could occur during the operation of the MPD, it also includes a real gas model for argon.

Application of the French Space Operation Act and the Development of Space Activities in the Field of Launchers

NASA Astrophysics Data System (ADS)

Cahuzac, F.; Biard, A.

2012-01-01

The development of space activities has led France to define a new legal framework: French Space Operation Act (FSOA). The aim of this act, is to define the conditions according to which the French government authorizes and checks the spatial operations under its jurisdiction or its international responsibility as State of launch, according to the international treaties of the UN on space, in particular the Treaty (1967) on Principles Governing the Activities of States in the Exploration and Use of Outer Space, the Convention ( 1972 ) on International Liability for Damage Caused by Space Objects, and the Convention (1975) on Registration of Objects Launched into Outer Space. The main European space centre is the Guiana Space Centre (CSG), settled in France. A clarification of the French legal framework was compulsory to allow the arrival of new launchers (Soyuz and Vega). This act defines the competent authority, the procedure of authorization and licenses, the regime for operations led from foreign countries, the control of spatial objects, the enabling of inspectors, the delegation of monitoring to CNES, the procedure for urgent measures necessary for the safety, the registration of spatial objects. In this framework, the operator is fully responsible of the operation that he leads. He is subjected to a regime of authorization and to governmental technical monitoring delegated to CNES. In case of litigation, the operator gets the State guarantee above a certain level of damage to third party. The introduction of FSOA has led to issue a Technical Regulation set forth, in particular for the safety of persons and property, the protection of public health and the environment. This general regulation is completed by a specific regulation applicable to CSG that covers the preparation phase of the launch, and all specificities of the launch range, as regards the beginning of the launch. The Technical Regulation is based on 30 years of Ariane's activities and on the

An Active Approach to Colloidal Self-Assembly

NASA Astrophysics Data System (ADS)

Mallory, Stewart A.; Valeriani, Chantal; Cacciuto, Angelo

2018-04-01

In this review, we discuss recent advances in the self-assembly of self-propelled colloidal particles and highlight some of the most exciting results in this field, with a specific focus on dry active matter. We explore this phenomenology through the lens of the complexity of the colloidal building blocks. We begin by considering the behavior of isotropic spherical particles. We then discuss the case of amphiphilic and dipolar Janus particles. Finally, we show how the geometry of the colloids and/or the directionality of their interactions can be used to control the physical properties of the assembled active aggregates, and we suggest possible strategies for how to exploit activity as a tunable driving force for self-assembly. The unique properties of active colloids lend promise to the design of the next generation of functional, environment-sensing microstructures able to perform specific tasks in an autonomous and targeted manner.

Space Science Field Workshops for K-12 Teacher-Scientist Teams

NASA Technical Reports Server (NTRS)

Thompson, P. B.; Kiefer, W. S.; Treiman, A. H.; Irving, A. J.; Johnson, K. M.

2002-01-01

In collaboration with NASA Space Grant Consortia and other partners, we developed workshops for K-12 teachers that involve intensive, direct interaction with scientists. Field trips allow informal and spontaneous interaction, encouraging active participation. Additional information is contained in the original extended abstract.

Ab Initio Crystal Field for Lanthanides.

PubMed

Ungur, Liviu; Chibotaru, Liviu F

2017-03-13

An ab initio methodology for the first-principle derivation of crystal-field (CF) parameters for lanthanides is described. The methodology is applied to the analysis of CF parameters in [Tb(Pc) 2 ] - (Pc=phthalocyanine) and Dy 4 K 2 ([Dy 4 K 2 O(OtBu) 12 ]) complexes, and compared with often used approximate and model descriptions. It is found that the application of geometry symmetrization, and the use of electrostatic point-charge and phenomenological CF models, lead to unacceptably large deviations from predictions based on ab initio calculations for experimental geometry. It is shown how the predictions of standard CASSCF (Complete Active Space Self-Consistent Field) calculations (with 4f orbitals in the active space) can be systematically improved by including effects of dynamical electronic correlation (CASPT2 step) and by admixing electronic configurations of the 5d shell. This is exemplified for the well-studied Er-trensal complex (H 3 trensal=2,2',2"-tris(salicylideneimido)trimethylamine). The electrostatic contributions to CF parameters in this complex, calculated with true charge distributions in the ligands, yield less than half of the total CF splitting, thus pointing to the dominant role of covalent effects. This analysis allows the conclusion that ab initio crystal field is an essential tool for the decent description of lanthanides. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Static black hole solutions with a self-interacting conformally coupled scalar field

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

Dotti, Gustavo; Gleiser, Reinaldo J.; Martinez, Cristian

2008-05-15

We study static, spherically symmetric black hole solutions of the Einstein equations with a positive cosmological constant and a conformally coupled self-interacting scalar field. Exact solutions for this model found by Martinez, Troncoso, and Zanelli were subsequently shown to be unstable under linear gravitational perturbations, with modes that diverge arbitrarily fast. We find that the moduli space of static, spherically symmetric solutions that have a regular horizon--and satisfy the weak and dominant energy conditions outside the horizon--is a singular subset of a two-dimensional space parametrized by the horizon radius and the value of the scalar field at the horizon. Themore » singularity of this space of solutions provides an explanation for the instability of the Martinez, Troncoso, and Zanelli spacetimes and leads to the conclusion that, if we include stability as a criterion, there are no physically acceptable black hole solutions for this system that contain a cosmological horizon in the exterior of its event horizon.« less

Bubble nuclei within the self-consistent Hartree-Fock mean field plus pairing approach

NASA Astrophysics Data System (ADS)

Phuc, L. Tan; Hung, N. Quang; Dang, N. Dinh

2018-02-01

The depletion of the nuclear density at its center, called the nuclear bubble, is studied within the Skyrme Hartree-Fock mean field consistently incorporating the superfluid pairing. The latter is obtained within the finite-temperature Bardeen-Cooper-Schrieffer theory and within the approach using the exact pairing. The numerical calculations are carried out for 22O and 34Si nuclei, whose bubble structures, caused by a very low occupancy of the 2 s1 /2 level, were previously predicted at T =0 . Among 24 Skyrme interactions under consideration, the MSk3 is the only one which reproduces the experimentally measured occupancy of the 2 s1 /2 proton level as well as the binding energy, and consequently produces the most pronounced bubble structure in 34Si. As compared to the approaches employing the same BSk14 interaction, our approach with exact pairing predicts a pairing effect which is stronger in 22O and weaker in 34Si. The increase in temperature depletes the bubble structure and completely washes it out when the temperature reaches a critical value, at which the factor measuring the depletion of the nucleon density vanishes.

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.

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.

The Earth's magnetosphere is 165 R(sub E) long: Self-consistent currents, convection, magnetospheric structure, and processes for northward interplanetary magnetic field

NASA Technical Reports Server (NTRS)

Fedder, J. A.; Lyon, J. G.

1995-01-01

The subject of this paper is a self-consistent, magnetohydrodynamic numerical realization for the Earth's magnetosphere which is in a quasi-steady dynamic equilibrium for a due northward interplanetary magnetic field (IMF). Although a few hours of steady northward IMF are required for this asymptotic state to be set up, it should still be of considerable theoretical interest because it constitutes a 'ground state' for the solar wind-magnetosphere interaction. Moreover, particular features of this ground state magnetosphere should be observable even under less extreme solar wind conditions. Certain characteristics of this magnetosphere, namely, NBZ Birkeland currents, four-cell ionospheric convection, a relatively weak cross-polar potential, and a prominent flow boundary layer, are widely expected. Other characteristics, such as no open tail lobes, no Earth-connected magnetic flux beyond 155 R(sub E) downstream, magnetic merging in a closed topology at the cusps, and a 'tadpole' shaped magnetospheric boundary, might not be expected. In this paper, we will present the evidence for this unusual but interesting magnetospheric equilibrium. We will also discuss our present understanding of this singular state.

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

Optical Pattern Formation in Spatially Bunched Atoms: A Self-Consistent Model and Experiment

NASA Astrophysics Data System (ADS)

Schmittberger, Bonnie L.; Gauthier, Daniel J.

2014-05-01

The nonlinear optics and optomechanical physics communities use different theoretical models to describe how optical fields interact with a sample of atoms. There does not yet exist a model that is valid for finite atomic temperatures but that also produces the zero temperature results that are generally assumed in optomechanical systems. We present a self-consistent model that is valid for all atomic temperatures and accounts for the back-action of the atoms on the optical fields. Our model provides new insights into the competing effects of the bunching-induced nonlinearity and the saturable nonlinearity. We show that it is crucial to keep the fifth and seventh-order nonlinearities that arise when there exists atomic bunching, even at very low optical field intensities. We go on to apply this model to the results of our experimental system where we observe spontaneous, multimode, transverse optical pattern formation at ultra-low light levels. We show that our model accurately predicts our experimentally observed threshold for optical pattern formation, which is the lowest threshold ever reported for pattern formation. We gratefully acknowledge the financial support of the NSF through Grant #PHY-1206040.

Activation of anterior insula during self-reflection.

PubMed

Modinos, Gemma; Ormel, Johan; Aleman, André

2009-01-01

Functional neuroimaging studies have suggested activation of midline frontoparietal brain regions to be at the core of self-related processes. However, although some studies reported involvement of the insula, little attention has been paid to this region as forming part of the "self"-network. Using functional magnetic resonance imaging (fMRI), we aimed at replicating and extending previous studies by scanning subjects whilst reflecting upon their own personal qualities as compared to those of an acquaintance. A third condition with statements about general knowledge was used to control for attention, semantic processing and decision making processes. The results showed a significant effect of task in brain activity, consistent with previous findings, by which both person conditions recruited a common set of medial prefrontal and posterior regions, yet significant differences between self and other were found in the medial prefrontal cortex (MPFC) and the anterior cingulate cortex (ACC). Notably, significant neural activation in the left anterior insula was observed as uniquely associated with self-reflection. The results provide further evidence for the specific recruitment of anterior MPFC and ACC regions for self-related processing, and highlight a role for the insula in self-reflection. As the insula is closely connected with ascending internal body signals, this may indicate that the accumulation of changes in affective states that might be implied in self-processing may contribute to our sense of self.

The KP hierarchy with self-consistent sources: construction, Wronskian solutions and bilinear identities

NASA Astrophysics Data System (ADS)

Lin, Runliang; Liu, Xiaojun; Zeng, Yunbo

2014-10-01

In this paper, we will present some of our results on the soliton hierarchy with self-consistent sources (SHSCSs). The Kadomtsev-Petviashvili (KP) hierarchy will be used as an illustrative example to show the method to construct the SHSCSs. Some properties of the KP hierarchy with self-consistent sources will also be given, such as the dressing approach, the Wronskian solutions (including soliton solutions), its bilinear identities and the tau function.

Self-Consistent Field Theory for the Design of Thermoplastic Elastomers from Miktoarm Block Copolymer - Homopolymer Blends

NASA Astrophysics Data System (ADS)

Hamilton, Andrew Lawrence

We have used self-consistent field theory to study the morphological characteristics of blends of miktoarm block copolymers and homopolymers. More specifically, we have studied the effects of segregation strength, miktoarm block copolymer composition, and homopolymer size and volume fraction on the phase diagrams of these systems. A15 domains with discrete A-monomer spherical domains were found to be stable with A-monomer loading fractions of at least as high as 52%. Hexagonally-packed cylindrical domains were found to be stable at A-monomer loadings of at least as high as 72%. These findings represent a significant improvement from the loading fractions of 43% and 60% reported by Lynd et al. for spherical and cylindrical domains in neat miktoarm block copolymers, respectively. It is also quite possible that even greater loading fractions are achievable in systems too large for our simulations. These results predict exciting new materials for next-generation thermoplastic elastomers, since the ideal TPE has a large loading of A monomers in discrete, crystalline or glassy domains, surrounded by a continuous matrix of elastomeric B domains. Additionally, we have performed SCFT simulations modelled after experimental blends of polystyrene and polyisoprene-based miktoarm block copolymers and homopolymers. Certain experimental samples showed fascinating new "bricks and mortar" phases and swollen asymmetric lamellar phases. In both cases, the A domains are highly swollen with homopolymer, forcing the miktoarm block copolymer to segregate near the interface and adopt the role of a surfactant. The resulting structures maintain separate A and B domains, but lack long-range order. While it is not possible to study these mesophases using SCFT, since they lack long-range order and therefore well-defined symmetry, our SCFT results show the onset of macrophase separation at similar homopolymer loadings, for both the bricks and mortar phases and the highly swollen lamellae. This

Tuning the electronic properties of gated multilayer phosphorene: A self-consistent tight-binding study

NASA Astrophysics Data System (ADS)

Li, L. L.; Partoens, B.; Peeters, F. M.

2018-04-01

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.

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.

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.

Self-Bound Quantum Droplets of Atomic Mixtures in Free Space

NASA Astrophysics Data System (ADS)

Semeghini, G.; Ferioli, G.; Masi, L.; Mazzinghi, C.; Wolswijk, L.; Minardi, F.; Modugno, M.; Modugno, G.; Inguscio, M.; Fattori, M.

2018-06-01

Self-bound quantum droplets are a newly discovered phase in the context of ultracold atoms. In this Letter, we report their experimental realization following the original proposal by Petrov [Phys. Rev. Lett. 115, 155302 (2015), 10.1103/PhysRevLett.115.155302], using an attractive bosonic mixture. In this system, spherical droplets form due to the balance of competing attractive and repulsive forces, provided by the mean-field energy close to the collapse threshold and the first-order correction due to quantum fluctuations. Thanks to an optical levitating potential with negligible residual confinement, we observe self-bound droplets in free space, and we characterize the conditions for their formation as well as their size and composition. This work sets the stage for future studies on quantum droplets, from the measurement of their peculiar excitation spectrum to the exploration of their superfluid nature.

Sport Fields as Potential Catalysts for Physical Activity in the Neighbourhood

PubMed Central

Cutumisu, Nicoleta; Spence, John C.

2012-01-01

Physical activity is associated with access to recreational facilities such as sports fields. Because it is not clear whether objectively- or subjectively-assessed access to facilities exerts a stronger influence on physical activity, we investigated the association between the objective and perceived accessibility of sport fields and the levels of self-reported physical activity among adults in Edmonton, Canada. A sample of 2879 respondents was surveyed regarding their socio-demographics, health status, self-efficacy, levels of physical activity, as well as their perceptions of built environment in relation to physical activity. Neighbourhood-level data were obtained for each respondent based on their residence. Accessibility to facilities was assessed using the enhanced Two-Step Floating Catchment Area method. Geographic Information Systems were employed. A logistic regression was performed to predict physical activity using individual- and neighbourhood-level variables. Women, older individuals, and individuals with higher educational attainment were less likely to be physically active. Also, individuals with higher self-efficacy and higher objectively-assessed access to facilities were more likely to be physically active. Interventions that integrate provision of relevant programs for various population groups and of improved recreational facilities may contribute to sport fields becoming catalysts for physical activity by generating movement both on the site and in the neighbourhood. PMID:22470293

Dynamical Evolution of a Coronal Streamer-Flux Rope System: 2. A Self-Consistent Non-Planar Magnetohydrodynamic Simulation

NASA Technical Reports Server (NTRS)

Wu, S. T.; Guo, W. P.; Dryer, Murray

1996-01-01

The dynamical response of a helmet streamer to a flux rope escape from the sub-photosphere is examined in a physically self-consistent manner within the approximation of axisymmetric three-dimensional magnetohydrodynamics (i.e., so-called '2 1/2 D'). In contrast to the previous planar analyses of Paper 1 (Wu, Guo, and Wang), the present study shows, with the inclusion of out-of-plane components of magnetic and velocity fields, that the magnetic configuration represents a helical flux rope instead of a planar bubble as shown in Paper 1. Because of this more physically-realistic configuration, we are able to examine the dynamical evolution of the helical flux rope's interaction with the helmet streamer. This process leads to the formation of two parts of the solar mass ejection: (i) the expulsion of the helmet dome due to eruption of this flux rope, and (ii) the flux rope's eruption itself. When this two-part feature propagates out to the interplanetary space, it exhibits all the physical characteristics of observed interplanetary magnetic clouds. These numerical simulations also show that the dynamical behavior of the streamer-flux rope system has three distinct states: (i) quasi-equilibrium, (ii) non-equilibrium, and (iii) eruptive state depending on the energy level of the flux rope.

Simulation of Self-consistent Radio Wave Artificial Ionospheric Turbulence Pumping and Damping

NASA Astrophysics Data System (ADS)

Kochetov, Andrey

The numerical simulations of the action of self-consistent incident powerful electromagnetic wave absorption arising in the regions of artificial plasma turbulence excitation at formation, saturation and relaxation stages of turbulent structures (Kochetov, A.V., Mironov, V.A., Te-rina, G.I., Bubukina V. N, Physica D, Nonlinear phenomena, 2001, 152-153, 723) to reflection index dynamics are carried out. The nonlinear Schrüdinger equation in inhomogeneous plasma layer with incident electromagnetic wave pumping and backscattered radiation damping (Ko-chetov, et al, Adv. Space Res., 2002, 29, 1369 and 2006, 38, 2490) is extended with the imagi-nary part of plasma dielectric constant (volume damping), which is should be taken into account in strong electromagnetic field plasma regions and results the energy transformation from elec-tromagnetic waves to plasma ones at resonance interaction (D.V. Shapiro, V.I. Shevchenko, in Handbook of Plasma Physics 2, eds. A.A Galeev, R.N. Sudan. Elsevier, Amsterdam, 1984). The volume damping reproduces the basic energy transformation peculiarities: hard excitation, nonlinearity, hysteresis (A.V. Kochetov, E. Mjoelhus, Proc. of IV Intern. Workshop "SMP", Ed. A.G. Litvak, Vol.2, N. Novgorod, 2000, 491). Computer modeling demonstrates that the amplitude and period of reflection index oscillations at the formation stage slowly depend on damping parameters of turbulent plasma regions. The transformation from complicated: quasi-periodic and chaotic dynamics, to quasi-stationary regimes is shown at the saturation stage. Transient processes time becomes longer if the incident wave amplitude and nonlinear plasma response increase, but damping decreases. It is obtained that the calculated reflection and absorption index dynamics at the beginning of the saturation stage agrees qualitatively to the experimental results for ionosphere plasma modification study (Thide B., E.N. Sergeev, S.M. Grach, et. al., Phys. Rev. Lett., 2005, 95, 255002). The

Ellipsoidal Brownian self-driven particles in a magnetic field

NASA Astrophysics Data System (ADS)

Fan, Wai-Tong Louis; Pak, On Shun; Sandoval, Mario

2017-03-01

We study the two-dimensional Brownian dynamics of an ellipsoidal paramagnetic microswimmer moving at a low Reynolds number and subject to a magnetic field. Its corresponding mean-square displacement, showing the effect of a particles's shape, activity, and magnetic field on the microswimmer's diffusion, is analytically obtained. Comparison between analytical and computational results shows good agreement. In addition, the effect of self-propulsion on the transition time from anisotropic to isotropic diffusion of the ellipse is investigated.

Self-Energy in the Gott-Hiscock Space-Time

NASA Astrophysics Data System (ADS)

Khusnutdinov, Nail R.; Bezerra, Valdir B.

We calculate the self-energy for an electrically charged particle at rest in the background of Gott-Hiscock cosmic string space-time. The self-energy continuously falls down out-ward from string's with maximum at the origin of the string. The plots of the numerical of the self-energy and the height of barrier are shown.

Post-decision biases reveal a self-consistency principle in perceptual inference.

PubMed

Luu, Long; Stocker, Alan A

2018-05-15

Making a categorical judgment can systematically bias our subsequent perception of the world. We show that these biases are well explained by a self-consistent Bayesian observer whose perceptual inference process is causally conditioned on the preceding choice. We quantitatively validated the model and its key assumptions with a targeted set of three psychophysical experiments, focusing on a task sequence where subjects first had to make a categorical orientation judgment before estimating the actual orientation of a visual stimulus. Subjects exhibited a high degree of consistency between categorical judgment and estimate, which is difficult to reconcile with alternative models in the face of late, memory related noise. The observed bias patterns resemble the well-known changes in subjective preferences associated with cognitive dissonance, which suggests that the brain's inference processes may be governed by a universal self-consistency constraint that avoids entertaining 'dissonant' interpretations of the evidence. © 2018, Luu et al.

Self-consistent Formulation of EBW Excitation by Mode Conversion

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

Bers, Abraham; Decker, Joan

2005-09-26

Based upon a FLR-hydrodynamic formulation for high frequency waves in a collisionless plasma, we formulate the self-consistent, coupled set of ordinary differential equations whose solution gives the mode conversion of O- and/or X-waves at an angle to B0 to electron Bernstein waves (EBW) at the upper-hybrid resonance UHR layer occurring at the edge of an ST plasma.

Self-aggregation in scaled principal component space

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

Ding, Chris H.Q.; He, Xiaofeng; Zha, Hongyuan

2001-10-05

Automatic grouping of voluminous data into meaningful structures is a challenging task frequently encountered in broad areas of science, engineering and information processing. These data clustering tasks are frequently performed in Euclidean space or a subspace chosen from principal component analysis (PCA). Here we describe a space obtained by a nonlinear scaling of PCA in which data objects self-aggregate automatically into clusters. Projection into this space gives sharp distinctions among clusters. Gene expression profiles of cancer tissue subtypes, Web hyperlink structure and Internet newsgroups are analyzed to illustrate interesting properties of the space.

Self-consistent approximation beyond the CPA: Part II

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

Kaplan, T.; Gray, L.J.

1981-08-01

In Part I, Professor Leath has described the substantial efforts to generalize the CPA. In this second part, a particular self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl is described. This approximation is applicable to diagonal, off-diagonal and environmental disorder, includes cluster scattering, and yields a translationally invariant and analytic (Herglotz) average Green's function. Furthermore Gray and Kaplan have shown that an approximation for alloys with short-range order can be constructed from this theory.

Test-retest of self-reported exposure to artificial tanning devices, self-tanning creams, and sun sensitivity showed consistency.

PubMed

Beane Freeman, Laura E; Dennis, Leslie K; Lynch, Charles F; Lowe, John B; Clarke, William R

2005-04-01

Exposure to ultraviolet radiation has consistently been linked to an increased risk of melanoma. Epidemiologic studies are susceptible to measurement error, which can distort the magnitude of observed effects. Although the reliability of self-report of many sun exposure factors has been previously described in several studies, self-report of use of artificial tanning devices and self-tanning creams has been less well characterized. A mailed survey was re-administered 2-4 weeks after completion of the initial survey to 76 randomly selected participants in a case-control study of melanoma. Cases and controls were individuals diagnosed in 1999 and 2000 who were ascertained from the Iowa Cancer Registry in 2002. We assessed the consistency of self-reported use of sunlamps and self-tanning creams, sun sensitivity, and history of sunburns. There was substantial reliability in reporting the use of sunlamps or self-tanning creams (cases: Kappa (kappa)=1.0 for both exposures; controls: kappa=0.71 and 0.87, respectively). kappa estimates of 0.62-0.78 were found for overall reliability of several sun sensitivity factors. Overall, the survey instrument demonstrated substantial reproducibility for factors related to the use of sunlamps or tanning beds, self-tanning creams, and sun sensitivity factors.

Changes in gastric myoelectric activity during space flight

NASA Technical Reports Server (NTRS)

Harm, Deborah L.; Sandoz, Gwenn R.; Stern, Robert M.

2002-01-01

The purpose of the present study was to examine postprandial myoelectric activity of the stomach and gastric activity associated with space motion sickness using electrogastrography. Three crewmembers participated in this investigation. Preflight, subjects exhibited normal postprandial responses to the ingestion of a meal. Inflight, crewmembers exhibited an abnormal decrease in the power of the normal gastric slow wave after eating on flight day 1, but had a normal postprandial response by flight day 3. Prior to and during episodes of nausea and vomiting, the electrical activity of the stomach became dysrhythmic with 60-80% of the spectral power in the bradygastric and tachygastric frequency ranges. These findings indicate that gastric motility may be decreased during the first few days of space flight. In addition, changes in the frequency of the gastric slow wave associated with space motion sickness symptoms are consistent with those reported for laboratory-induced motion sickness.

Petascale self-consistent electromagnetic computations using scalable and accurate algorithms for complex structures

NASA Astrophysics Data System (ADS)

Cary, John R.; Abell, D.; Amundson, J.; Bruhwiler, D. L.; Busby, R.; Carlsson, J. A.; Dimitrov, D. A.; Kashdan, E.; Messmer, P.; Nieter, C.; Smithe, D. N.; Spentzouris, P.; Stoltz, P.; Trines, R. M.; Wang, H.; Werner, G. R.

2006-09-01

As the size and cost of particle accelerators escalate, high-performance computing plays an increasingly important role; optimization through accurate, detailed computermodeling increases performance and reduces costs. But consequently, computer simulations face enormous challenges. Early approximation methods, such as expansions in distance from the design orbit, were unable to supply detailed accurate results, such as in the computation of wake fields in complex cavities. Since the advent of message-passing supercomputers with thousands of processors, earlier approximations are no longer necessary, and it is now possible to compute wake fields, the effects of dampers, and self-consistent dynamics in cavities accurately. In this environment, the focus has shifted towards the development and implementation of algorithms that scale to large numbers of processors. So-called charge-conserving algorithms evolve the electromagnetic fields without the need for any global solves (which are difficult to scale up to many processors). Using cut-cell (or embedded) boundaries, these algorithms can simulate the fields in complex accelerator cavities with curved walls. New implicit algorithms, which are stable for any time-step, conserve charge as well, allowing faster simulation of structures with details small compared to the characteristic wavelength. These algorithmic and computational advances have been implemented in the VORPAL7 Framework, a flexible, object-oriented, massively parallel computational application that allows run-time assembly of algorithms and objects, thus composing an application on the fly.

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.

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.

Supporting the Consistent Implementation of Self-Evaluation in Irish Post-Primary Schools

ERIC Educational Resources Information Center

O'Brien, Shivaun; McNamara, Gerry; O'Hara, Joe

2015-01-01

This paper explores approaches to support the consistent implementation of school self-evaluation. The first part of the paper outlines the changing nature of self-evaluation in Irish post-primary schools and how a new approach introduced by the Department of Education and Skills in 2012 demonstrates real intentionality in terms of implementation.…

Mapping attractor fields in face space: the atypicality bias in face recognition.

PubMed

Tanaka, J; Giles, M; Kremen, S; Simon, V

1998-09-01

A familiar face can be recognized across many changes in the stimulus input. In this research, the many-to-one mapping of face stimuli to a single face memory is referred to as a face memory's 'attractor field'. According to the attractor field approach, a face memory will be activated by any stimuli falling within the boundaries of its attractor field. It was predicted that by virtue of its location in a multi-dimensional face space, the attractor field of an atypical face will be larger than the attractor field of a typical face. To test this prediction, subjects make likeness judgments to morphed faces that contained a 50/50 contribution from an atypical and a typical parent face. The main result of four experiments was that the morph face was judged to bear a stronger resemblance to the atypical face parent than the typical face parent. The computational basis of the atypicality bias was demonstrated in a neural network simulation where morph inputs of atypical and typical representations elicited stronger activation of atypical output units than of typical output units. Together, the behavioral and simulation evidence supports the view that the attractor fields of atypical faces span over a broader region of face space that the attractor fields of typical faces.

Flow harmonics from self-consistent particlization of a viscous fluid

NASA Astrophysics Data System (ADS)

Wolff, Zack; Molnar, Denes

2017-10-01

The quantitative extraction of quark-gluon plasma (QGP) properties from heavy-ion data, such as its specific shear viscosity η /s , typically requires comparison to viscous hydrodynamic or "hybrid" hydrodynamics + transport simulations. In either case, one has to convert the fluid to hadrons, yet without additional theory input the conversion is ambiguous for dissipative fluids. Here, shear viscous phase-space corrections calculated using linearized transport theory are applied in Cooper-Frye freeze-out to quantify the effects on anisotropic flow coefficients vn(pT) at the energies available at both the BNL Relativistic Heavy Ion Collider and the CERN Large Hadron Collider. Expanding upon our previous flow harmonics studies [D. Molnar and Z. Wolff, Phys. Rev. C 95, 024903 (2017), 10.1103/PhysRevC.95.024903; Z. Wolff and D. Molnar, J. Phys.: Conf. Ser. 535, 012020 (2014), 10.1088/1742-6596/535/1/012020], we calculate pion and proton v2(pT) , v4(pT) , and v6(pT) , but here we incorporate a hadron gas that is chemically frozen below a temperature of 175 MeV and use hypersurfaces from realistic viscous hydrodynamic simulations. For additive quark model cross sections and relative phase-space corrections with p3 /2 momentum dependence rather than the quadratic Grad form, we find at moderately high transverse momentum noticeably higher v4(pT) and v6(pT) for protons than for pions. In addition, the value of η /s deduced from elliptic flow data differs by nearly 50% from the value extracted using the naive "democratic Grad" form of freeze-out distributions. To facilitate the use of the self-consistent viscous corrections calculated here in hydrodynamic and hybrid calculations, we also present convenient parametrizations of the corrections for the various hadron species.

Brief report: Performing on the stage, the field, or both? Australian adolescent extracurricular activity participation and self-concept.

PubMed

Blomfield, Corey J; Barber, Bonnie L

2009-06-01

The relationship between Australian adolescents' participation in extracurricular activities and their self-concepts was investigated. A total of 1489 adolescents (56% female; mean age 13.8 years) completed measures of social self-concept, academic self-concept, and general self-worth, and reported on their extracurricular activity participation. In general, participation in any type of extracurricular activity was associated with a higher social and academic self-concept, and general self-worth, compared to no participation. Adolescents who participated in both sports and non-sports also reported a more positive social self-concept and general self-worth, compared to those who only participated in one of the activity types. This research provides support for extracurricular activities as a context facilitative of positive self-concept, and demonstrates the importance of a mixed participation profile for an adolescent's self-concept.

Toward large space systems. [Space Construction Base development from shuttles

NASA Technical Reports Server (NTRS)

Daros, C. J.; Freitag, R. F.; Kline, R. L.

1977-01-01

The design of the Space Transportation System, consisting of the Space Shuttle, Spacelab, and upper stages, provides experience for the development of more advanced space systems. The next stage will involve space stations in low earth orbit with limited self-sufficiency, characterized by closed ecological environments, space-generated power, and perhaps the first use of space materials. The third phase would include manned geosynchronous space-station activity and a return to lunar operations. Easier access to space will encourage the use of more complex, maintenance-requiring satellites than those currently used. More advanced space systems could perform a wide range of public services such as electronic mail, personal and police communication, disaster control, earthquake detection/prediction, water availability indication, vehicle speed control, and burglar alarm/intrusion detection. Certain products, including integrated-circuit chips and some enzymes, can be processed to a higher degree of purity in space and might eventually be manufactured there. Hardware including dishes, booms, and planar surfaces necessary for advanced space systems and their development are discussed.

Self-consistent large- N analytical solutions of inhomogeneous condensates in quantum ℂP N - 1 model

NASA Astrophysics Data System (ADS)

Nitta, Muneto; Yoshii, Ryosuke

2017-12-01

We give, for the first time, self-consistent large- N analytical solutions of inhomogeneous condensates in the quantum ℂP N - 1 model in the large- N limit. We find a map from a set of gap equations of the ℂP N - 1 model to those of the Gross-Neveu (GN) model (or the gap equation and the Bogoliubov-de Gennes equation), which enables us to find the self-consistent solutions. We find that the Higgs field of the ℂP N - 1 model is given as a zero mode of solutions of the GN model, and consequently only topologically non-trivial solutions of the GN model yield nontrivial solutions of the ℂP N - 1 model. A stable single soliton is constructed from an anti-kink of the GN model and has a broken (Higgs) phase inside its core, in which ℂP N - 1 modes are localized, with a symmetric (confining) phase outside. We further find a stable periodic soliton lattice constructed from a real kink crystal in the GN model, while the Ablowitz-Kaup-Newell-Segur hierarchy yields multiple solitons at arbitrary separations.

Delta-configurations - Flare activity and magnetic-field structure

NASA Technical Reports Server (NTRS)

Patty, S. R.; Hagyard, M. J.

1986-01-01

Complex sunspots in four active regions of April and May 1980, all exhibiting regions of magnetic classification delta, were studied using data from the NASA Marshall Space Flight Center vector magnetograph. The vector magnetic field structure in the vicinity of each delta was determined, and the location of the deltas in each active region was correlated with the locations and types of flare activity for the regions. Two types of delta-configuration were found to exist, active and inactive, as defined by the relationships between magnetic field structure and activity. The active delta exhibited high flare activity, strong horizontal gradients of the longitudinal (line-of-sight) magnetic field component, a strong transverse (perpendicular to line-of-sight) component, and a highly nonpotential orientation of the photospheric magnetic field, all indications of a highly sheared magnetic field. The inactive delta, on the other hand, exhibited little or no flare production, weaker horizontal gradients of the longitudinal component, weaker transverse components, and a nearly potential, nonsheared orientation of the magnetic field. It is concluded that the presence of such sheared fields is the primary signature by which the active delta may be distinguished, and that it is this shear which produces the flare activity of the active delta.

Space construction activities

NASA Technical Reports Server (NTRS)

1991-01-01

The Center for Space Construction at the University of Colorado at Boulder was established in 1988 as a University Space Engineering Research Center. The mission of the Center is to conduct interdisciplinary engineering research which is critical to the construction of future space structures and systems and to educate students who will have the vision and technical skills to successfully lead future space construction activities. The research activities are currently organized around two central projects: Orbital Construction and Lunar Construction. Summaries of the research projects are included.

Overview of active methods for shielding spacecraft from energetic space radiation

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W. (Principal Investigator)

2001-01-01

During the 1960's and into the early 1970's, investigations were conducted related to the feasibility of using active radiation shielding methods, such as afforded by electromagnetic fields, as alternatives to passive, bulk material shielding to attenuate space radiations. These active concepts fall into four categories: (1) electrostatic fields; (2) plasma shields; (3) confined magnetic fields; and (4) unconfined magnetic fields. In nearly all of these investigations, consideration was given only to shielding against protons or electrons, or both. During the 1980's and 1990's there were additional studies related to proton shielding and some new studies regarding the efficacy of using active methods to shield from the high energy heavy ion (HZE particle) component of the galactic cosmic ray spectrum. In this overview, each concept category is reviewed and its applicability and limitations for the various types of space radiations are described. Recommendations for future research on this topic are made.

Hubble Space Telescope Imaging of the Active Dwarf Galaxy RGG 118

NASA Astrophysics Data System (ADS)

Baldassare, Vivienne F.; Reines, Amy E.; Gallo, Elena; Greene, Jenny E.

2017-12-01

RGG 118 (SDSS 1523+1145) is a nearby (z = 0.0243), dwarf disk galaxy ({M}* ≈ 2× {10}9 {M}⊙ ) that is found to host an active ˜50,000 solar mass black hole at its core. RGG 118 is one of a growing collective sample of dwarf galaxies known to contain active galactic nuclei (AGNs)—a group that, until recently, contained only a handful of objects. Here, we report on new Hubble Space Telescope Wide Field Camera 3 UVIS and IR imaging of RGG 118, with the main goal of analyzing its structure. Using 2D parametric modeling, we find that the morphology of RGG 118 is best described by an outer spiral disk, an inner component consistent with a pseudobulge, and a central point-spread function (PSF). The luminosity of the PSF is consistent with the central point source that is being dominated by the AGN. We measure the luminosity and the mass of the “pseudobulge” and confirm that the central black hole in RGG 118 is under-massive, with respect to the {M}{BH}{--}{M}{bulge} and {M}{BH}{--}{L}{bulge} relations. This result is consistent with a picture in which black holes in disk-dominated galaxies grow primarily through secular processes.

Self-consistent field theory of tethered polymers: one dimensional, three dimensional, strong stretching theories and the effects of excluded-volume-only interactions.

PubMed

Suo, Tongchuan; Whitmore, Mark D

2014-11-28

We examine end-tethered polymers in good solvents, using one- and three-dimensional self-consistent field theory, and strong stretching theories. We also discuss different tethering scenarios, namely, mobile tethers, fixed but random ones, and fixed but ordered ones, and the effects and important limitations of including only binary interactions (excluded volume terms). We find that there is a "mushroom" regime in which the layer thickness is independent of the tethering density, σ, for systems with ordered tethers, but we argue that there is no such plateau for mobile or disordered anchors, nor is there one in the 1D theory. In the other limit of brushes, all approaches predict that the layer thickness scales linearly with N. However, the σ(1/3) scaling is a result of keeping only excluded volume interactions: when the full potential is included, the dependence is faster and more complicated than σ(1/3). In fact, there does not appear to be any regime in which the layer thickness scales in the combination Nσ(1/3). We also compare the results for two different solvents with each other, and with earlier Θ solvent results.

Numerical simulation of magnetic field for compact electromagnet consisting of REBCO coils and iron yoke

NASA Astrophysics Data System (ADS)

You, Shuangrong; Chi, Changxin; Guo, Yanqun; Bai, Chuanyi; Liu, Zhiyong; Lu, Yuming; Cai, Chuanbing

2018-07-01

This paper presents the numerical simulation of a high-temperature superconductor electromagnet consisting of REBCO (RE-Ba2Cu3O7‑x, RE: rare earth) superconducting tapes and a ferromagnetic iron yoke. The REBCO coils with multi-width design are operating at 77 K, with the iron yoke at room temperature, providing a magnetic space with a 32 mm gap between two poles. The finite element method is applied to compute the 3D model of the studied magnet. Simulated results show that the magnet generates a 1.5 T magnetic field at an operating current of 38.7 A, and the spatial inhomogeneity of the field is 0.8% in a Φ–20 mm diameter sphere volume. Compared with the conventional iron electromagnet, the present compact design is more suitable for practical application.

Self-consistent study of local and nonlocal magnetoresistance in a YIG/Pt bilayer

NASA Astrophysics Data System (ADS)

Wang, Xi-guang; Zhou, Zhen-wei; Nie, Yao-zhuang; Xia, Qing-lin; Guo, Guang-hua

2018-03-01

We present a self-consistent study of the local spin Hall magnetoresistance (SMR) and nonlocal magnon-mediated magnetoresistance (MMR) in a heavy-metal/magnetic-insulator heterostructure at finite temperature. We find that the thermal fluctuation of magnetization significantly affects the SMR. It appears unidirectional with respect to the direction of electrical current (or magnetization). The unidirectionality of SMR originates from the asymmetry of creation or annihilation of thermal magnons induced by the spin Hall torque. Also, a self-consistent model can well describe the features of MMR.

Consistently Sampled Correlation Filters with Space Anisotropic Regularization for Visual Tracking

PubMed Central

Shi, Guokai; Xu, Tingfa; Luo, Jiqiang; Li, Yuankun

2017-01-01

Most existing correlation filter-based tracking algorithms, which use fixed patches and cyclic shifts as training and detection measures, assume that the training samples are reliable and ignore the inconsistencies between training samples and detection samples. We propose to construct and study a consistently sampled correlation filter with space anisotropic regularization (CSSAR) to solve these two problems simultaneously. Our approach constructs a spatiotemporally consistent sample strategy to alleviate the redundancies in training samples caused by the cyclical shifts, eliminate the inconsistencies between training samples and detection samples, and introduce space anisotropic regularization to constrain the correlation filter for alleviating drift caused by occlusion. Moreover, an optimization strategy based on the Gauss-Seidel method was developed for obtaining robust and efficient online learning. Both qualitative and quantitative evaluations demonstrate that our tracker outperforms state-of-the-art trackers in object tracking benchmarks (OTBs). PMID:29231876

Self-consistent core-pedestal transport simulations with neural network accelerated models

DOE PAGES

Meneghini, Orso; Smith, Sterling P.; Snyder, Philip B.; ...

2017-07-12

Fusion whole device modeling simulations require comprehensive models that are simultaneously physically accurate, fast, robust, and predictive. In this paper we describe the development of two neural-network (NN) based models as a means to perform a snon-linear multivariate regression of theory-based models for the core turbulent transport fluxes, and the pedestal structure. Specifically, we find that a NN-based approach can be used to consistently reproduce the results of the TGLF and EPED1 theory-based models over a broad range of plasma regimes, and with a computational speedup of several orders of magnitudes. These models are then integrated into a predictive workflowmore » that allows prediction with self-consistent core-pedestal coupling of the kinetic profiles within the last closed flux surface of the plasma. Finally, the NN paradigm is capable of breaking the speed-accuracy trade-off that is expected of traditional numerical physics models, and can provide the missing link towards self-consistent coupled core-pedestal whole device modeling simulations that are physically accurate and yet take only seconds to run.« less

Self-consistent core-pedestal transport simulations with neural network accelerated models

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

Meneghini, Orso; Smith, Sterling P.; Snyder, Philip B.

Fusion whole device modeling simulations require comprehensive models that are simultaneously physically accurate, fast, robust, and predictive. In this paper we describe the development of two neural-network (NN) based models as a means to perform a snon-linear multivariate regression of theory-based models for the core turbulent transport fluxes, and the pedestal structure. Specifically, we find that a NN-based approach can be used to consistently reproduce the results of the TGLF and EPED1 theory-based models over a broad range of plasma regimes, and with a computational speedup of several orders of magnitudes. These models are then integrated into a predictive workflowmore » that allows prediction with self-consistent core-pedestal coupling of the kinetic profiles within the last closed flux surface of the plasma. Finally, the NN paradigm is capable of breaking the speed-accuracy trade-off that is expected of traditional numerical physics models, and can provide the missing link towards self-consistent coupled core-pedestal whole device modeling simulations that are physically accurate and yet take only seconds to run.« less

Self-consistent core-pedestal transport simulations with neural network accelerated models

NASA Astrophysics Data System (ADS)

Meneghini, O.; Smith, S. P.; Snyder, P. B.; Staebler, G. M.; Candy, J.; Belli, E.; Lao, L.; Kostuk, M.; Luce, T.; Luda, T.; Park, J. M.; Poli, F.

2017-08-01

Fusion whole device modeling simulations require comprehensive models that are simultaneously physically accurate, fast, robust, and predictive. In this paper we describe the development of two neural-network (NN) based models as a means to perform a snon-linear multivariate regression of theory-based models for the core turbulent transport fluxes, and the pedestal structure. Specifically, we find that a NN-based approach can be used to consistently reproduce the results of the TGLF and EPED1 theory-based models over a broad range of plasma regimes, and with a computational speedup of several orders of magnitudes. These models are then integrated into a predictive workflow that allows prediction with self-consistent core-pedestal coupling of the kinetic profiles within the last closed flux surface of the plasma. The NN paradigm is capable of breaking the speed-accuracy trade-off that is expected of traditional numerical physics models, and can provide the missing link towards self-consistent coupled core-pedestal whole device modeling simulations that are physically accurate and yet take only seconds to run.

Activation of Anterior Insula during Self-Reflection

PubMed Central

Modinos, Gemma; Ormel, Johan; Aleman, André

2009-01-01

Background Functional neuroimaging studies have suggested activation of midline frontoparietal brain regions to be at the core of self-related processes. However, although some studies reported involvement of the insula, little attention has been paid to this region as forming part of the “self”-network. Methodology/Principal Findings Using functional magnetic resonance imaging (fMRI), we aimed at replicating and extending previous studies by scanning subjects whilst reflecting upon their own personal qualities as compared to those of an acquaintance. A third condition with statements about general knowledge was used to control for attention, semantic processing and decision making processes. The results showed a significant effect of task in brain activity, consistent with previous findings, by which both person conditions recruited a common set of medial prefrontal and posterior regions, yet significant differences between self and other were found in the medial prefrontal cortex (MPFC) and the anterior cingulate cortex (ACC). Notably, significant neural activation in the left anterior insula was observed as uniquely associated with self-reflection. Conclusions/Significance The results provide further evidence for the specific recruitment of anterior MPFC and ACC regions for self-related processing, and highlight a role for the insula in self-reflection. As the insula is closely connected with ascending internal body signals, this may indicate that the accumulation of changes in affective states that might be implied in self-processing may contribute to our sense of self. PMID:19242539

Ellipsoidal Brownian self-driven particles in a magnetic field

NASA Astrophysics Data System (ADS)

Sandoval, Mario; Wai-Tong, Fan; Shun Pak, On

We study the two-dimensional Brownian dynamics of an ellipsoidal paramagnetic microswimmer moving at low Reynolds number and subject to a magnetic field. Its corresponding mean-square displacement showing the effect of particles's shape, activity, and magnetic field on the microswimmer's diffusion is analytically obtained. A comparison among analytical and computational results is also made and we obtain good agreement. Additionally, the effect of self-propulsion on the transition time from anisotropic to isotropic diffusion of the ellipse is also elucidated. CONACYT GRANT: CB 2014/237848.

Space weather activities in Australia

NASA Astrophysics Data System (ADS)

Cole, D.

Space Weather Plan Australia has a draft space weather plan to drive and focus appropriate research into services that meet future industry and social needs. The Plan has three main platforms, space weather monitoring and service delivery, support for priority research, and outreach to the community. The details of monitoring, service, research and outreach activities are summarised. A ground-based network of 14 monitoring stations from Antarctica to Papua New Guinea is operated by IPS, a government agency. These sites monitor ionospheric and geomagnetic characteristics, while two of them also monitor the sun at radio and optical wavelengths. Services provided through the Australian Space Forecast Centre (ASFC) include real-time information on the solar, space, ionospheric and geomagnetic environments. Data are gathered automatically from monitoring sites and integrated with data exchanged internationally to create snapshots of current space weather conditions and forecasts of conditions up to several days ahead. IPS also hosts the WDC for Solar-Terrestrial Science and specialises in ground-based solar, ionospheric, and geomagnetic data sets, although recent in-situ magnetospheric measurements are also included. Space weather activities A research consortium operates the Tasman International Geospace Environment Radar (TIGER), an HF southward pointing auroral radar operating from Hobart (Tasmania). A second cooperative radar (Unwin radar) is being constructed in the South Island of New Zealand. This will intersect with TIGER over the auroral zone and enhance the ability of the radar to image the surge of currents that herald space environment changes entering the Polar Regions. Launched in November 2002, the micro satellite FEDSAT, operated by the Cooperative Research Centre for Satellite Systems, has led to successful space science programs and data streams. FEDSAT is making measurements of the magnetic field over Australia and higher latitudes. It also carries a

Longitudinal Consistency in Self-Reported Age of First Vaginal Intercourse Among Young Adults

PubMed Central

Goldberg, Shoshana K.; Haydon, Abigail A.; Herring, Amy H.; Halpern, Carolyn T.

2014-01-01

We examined consistency in self-reports of age at first vaginal sex among 9,399 male and female respondents who participated in Waves III and IV (separated by approximately 7 years) of the National Longitudinal Study of Adolescent Health (Add Health). Respondents were coded as consistent if they reported an age at first vaginal intercourse at Wave IV that was within 1 year of the age they reported at Wave III. Sociodemographic, behavioral, and cognitive predictors of consistency were examined using bivariate and multivariate logistic regression. Overall, 85.43% of respondents were able to provide consistent reports. Among both males and females, consistency was associated with age, years since first vaginal intercourse, race/ethnicity, and lifetime number of other-sex partners in final multivariate models. Respondents who were older and had more recently had their first sexual experience were more likely to be consistent. For females only, those who reported a history of non-parental, physically forced sex were less likely to be consistent. Most young adults consistently report age at first vaginal intercourse, supporting the credibility of retrospective self-reports about salient sexual events such as timing of first vaginal intercourse. PMID:23237101

Representation of magnetic fields in space

NASA Technical Reports Server (NTRS)

Stern, D. P.

1975-01-01

Several methods by which a magnetic field in space can be represented are reviewed with particular attention to problems of the observed geomagnetic field. Time dependence is assumed to be negligible, and five main classes of representation are described by vector potential, scalar potential, orthogonal vectors, Euler potentials, and expanded magnetic field.

Field theory of hyperfluid

NASA Astrophysics Data System (ADS)

Ariki, Taketo

2018-02-01

A hyperfluid model is constructed on the basis of its action entirely free from external constraints, regarding the hyperfluid as a self-consistent classical field. Intrinsic hypermomentum is no longer a supplemental variable given by external constraints, but arises purely from the diffeomorphism covariance of dynamical field. The field-theoretic approach allows natural classification of a hyperfluid on the basis of its symmetry group and corresponding homogeneous space; scalar, spinor, vector, and tensor fluids are introduced as simple examples. Apart from phenomenological constraints, the theory predicts the hypermomentum exchange of fluid via field-theoretic interactions of various classes; fluid–fluid interactions, minimal and non-minimal SU(n) -gauge couplings, and coupling with metric-affine gravity are all successfully formulated within the classical regime.

Self-Consistent Generation of Primordial Continental Crust in Global Mantle Convection Models

NASA Astrophysics Data System (ADS)

Jain, C.; Rozel, A.; Tackley, P. J.

2017-12-01

We present the generation of primordial continental crust (TTG rocks) using self-consistent and evolutionary thermochemical mantle convection models (Tackley, PEPI 2008). Numerical modelling commonly shows that mantle convection and continents have strong feedbacks on each other. However in most studies, continents are inserted a priori while basaltic (oceanic) crust is generated self-consistently in some models (Lourenco et al., EPSL 2016). Formation of primordial continental crust happened by fractional melting and crystallisation in episodes of relatively rapid growth from late Archean to late Proterozoic eras (3-1 Ga) (Hawkesworth & Kemp, Nature 2006) and it has also been linked to the onset of plate tectonics around 3 Ga. It takes several stages of differentiation to generate Tonalite-Trondhjemite-Granodiorite (TTG) rocks or proto-continents. First, the basaltic magma is extracted from the pyrolitic mantle which is both erupted at the surface and intruded at the base of the crust. Second, it goes through eclogitic transformation and then partially melts to form TTGs (Rudnick, Nature 1995; Herzberg & Rudnick, Lithos 2012). TTGs account for the majority of the Archean continental crust. Based on the melting conditions proposed by Moyen (Lithos 2011), the feasibility of generating TTG rocks in numerical simulations has already been demonstrated by Rozel et al. (Nature, 2017). Here, we have developed the code further by parameterising TTG formation. We vary the ratio of intrusive (plutonic) and extrusive (volcanic) magmatism (Crisp, Volcanol. Geotherm. 1984) to study the relative volumes of three petrological TTG compositions as reported from field data (Moyen, Lithos 2011). Furthermore, we systematically vary parameters such as friction coefficient, initial core temperature and composition-dependent viscosity to investigate the global tectonic regime of early Earth. Continental crust can also be destroyed by subduction or delamination. We will investigate

Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides

NASA Astrophysics Data System (ADS)

Das, Suvadip; Coulter, John E.; Manousakis, Efstratios

2015-03-01

We have investigated the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We have studied the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a function of the QPscGW iterations, and compared the converged outputs obtained from different starting wavefunctions. We found that the convergence is slow and that a one-shot G0W0 calculation does not significantly improve the initial eigenvalues and states. In some cases the ``path'' to convergence may go through energy band reordering which cannot be captured by the simple initial unperturbed Hamiltonian. When a fully iterated solution is reached, the converged density of states, band-gaps and magnetic moments of these oxides are found to be only weakly dependent on the choice of the starting wavefunctions and in reasonable agreement with the experiment. National High Magnetic Field Laboratory.

Self-affirmation activates brain systems associated with self-related processing and reward and is reinforced by future orientation

PubMed Central

O’Donnell, Matthew Brook; Tinney, Francis J.; Lieberman, Matthew D.; Taylor, Shelley E.; Strecher, Victor J.; Falk, Emily B.

2016-01-01

Self-affirmation theory posits that people are motivated to maintain a positive self-view and that threats to perceived self-competence are met with resistance. When threatened, self-affirmations can restore self-competence by allowing individuals to reflect on sources of self-worth, such as core values. Many questions exist, however, about the underlying mechanisms associated with self-affirmation. We examined the neural mechanisms of self-affirmation with a task developed for use in a functional magnetic resonance imaging environment. Results of a region of interest analysis demonstrated that participants who were affirmed (compared with unaffirmed participants) showed increased activity in key regions of the brain’s self-processing (medial prefrontal cortex + posterior cingulate cortex) and valuation (ventral striatum + ventral medial prefrontal cortex) systems when reflecting on future-oriented core values (compared with everyday activities). Furthermore, this neural activity went on to predict changes in sedentary behavior consistent with successful affirmation in response to a separate physical activity intervention. These results highlight neural processes associated with successful self-affirmation, and further suggest that key pathways may be amplified in conjunction with prospection. PMID:26541373

Self-gravity, self-consistency, and self-organization in geodynamics and geochemistry

NASA Astrophysics Data System (ADS)

Anderson, Don L.

The results of seismology and geochemistry for mantle structure are widely believed to be discordant, the former favoring whole-mantle convection and the latter favoring layered convection with a boundary near 650 km. However, a different view arises from recognizing effects usually ignored in the construction of these models, including physical plausibility and dimensionality. Self-compression and expansion affect material properties that are important in all aspects of mantle geochemistry and dynamics, including the interpretation of tomographic images. Pressure compresses a solid and changes physical properties that depend on volume and does so in a highly nonlinear way. Intrinsic, anelastic, compositional, and crystal structure effects control seismic velocities; temperature is not the only parameter, even though tomographic images are often treated as temperature maps. Shear velocity is not a good proxy for density, temperature, and composition or for other elastic constants. Scaling concepts are important in mantle dynamics, equations of state, and wherever it is necessary to extend laboratory experiments to the parameter range of the Earth's mantle. Simple volume-scaling relations that permit extrapolation of laboratory experiments, in a thermodynamically self-consistent way, to deep mantle conditions include the quasiharmonic approximation but not the Boussinesq formalisms. Whereas slabs, plates, and the upper thermal boundary layer of the mantle have characteristic thicknesses of hundreds of kilometers and lifetimes on the order of 100 million years, volume-scaling predicts values an order of magnitude higher for deep-mantle thermal boundary layers. This implies that deep-mantle features are sluggish and ancient. Irreversible chemical stratification is consistent with these results; plausible temperature variations in the deep mantle cause density variations that are smaller than the probable density contrasts across chemical interfaces created by

Self-consistent vertical transport calculations in AlxGa1-xN/GaN based resonant tunneling diode

NASA Astrophysics Data System (ADS)

Rached, A.; Bhouri, A.; Sakr, S.; Lazzari, J.-L.; Belmabrouk, H.

2016-03-01

The formation of two-dimensional electron gases (2DEGs) at AlxGa1-xN/GaN hexagonal double-barriers (DB) resonant tunneling diodes (RTD) is investigated by numerical self-consistent (SC) solutions of the coupled Schrödinger and Poisson equations. Spontaneous and piezoelectric effects across the material interfaces are rigorously taken into account. Conduction band profiles, band edges and corresponding envelope functions are calculated in the AlxGa1-xN/GaN structures and likened to those where no polarization effects are included. The combined effect of the polarization-induced bound charge and conduction band offsets between the hexagonal AlGaN and GaN results in the formation of 2DEGs on one side of the DB and a depletion region on the other side. Using the transfer matrix formalism, the vertical transport (J-V characteristics) in AlGaN/GaN RTDs is calculated with a fully SC calculation in the ballistic regime. Compared to standard calculations where the voltage drop along the structure is supposed to be linear, the SC method leads to strong quantitative changes in the J-V characteristics showing that the applied electric field varies significantly in the active region of the structure. The influences of the aluminum composition and the GaN(AlGaN) thickness layers on the evolution of the current characteristics are also self-consistently investigated and discussed. We show that the electrical characteristics are very sensitive to the potential barrier due to the interplay between the potential symmetry and the barrier height and width. More interestingly, we demonstrate that the figures of merit namely the peak-to-valley ratio (PVR) of GaN/AlGaN RTDs can be optimized by increasing the quantum well width.

A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)

NASA Astrophysics Data System (ADS)

Lahav, D.; Klüner, T.

2007-06-01

We derive a variant of a density based embedded cluster approach as an improvement to a recently proposed embedding theory for metallic substrates (Govind et al 1999 J. Chem. Phys. 110 7677; Klüner et al 2001 Phys. Rev. Lett. 86 5954). In this scheme, a local region in space is represented by a small cluster which is treated by accurate quantum chemical methodology. The interaction of the cluster with the infinite solid is taken into account by an effective one-electron embedding operator representing the surrounding region. We propose a self-consistent embedding scheme which resolves intrinsic problems of the former theory, in particular a violation of strict density conservation. The proposed scheme is applied to the well-known benchmark system CO/Pd(111).

The Enigmatic Local Hubble Flow: Probing the Nearby Peculiar Velocity Field with Consistent Distances to Neighboring Galaxies.

NASA Astrophysics Data System (ADS)

Mendez, B.; Davis, M.; Newman, J.; Madore, B. F.; Freedman, W. L.; Moustakas, J.

2002-12-01

The properties of the velocity field in the local volume (cz < 550 km s-1) have been difficult to constrain due to a lack of a consistent set of galaxy distances. The sparse observations available to date suggest a remarkably quiet flow, with little deviation from a pure Hubble law. However, velocity field models based on the distribution of galaxies in the 1.2 Jy IRAS redshift survey, predict a quadrupolar flow pattern locally with strong infall at the poles of the local Supergalactic plane. In an attempt to resolve this discrepency, we probe the local velocity field and begin to establish a consistent set of galactic distances. We have obtained images of nearby galaxies in I, V, and B bands from the W.M. Keck Observatory and in F814W and F555W filters from the Hubble Space Telescope. Where these galaxies are well resolved into stars we can use the Tip of the Red Giant Branch (TRGB) as a distance indicator. Using a maximum likelihood analysis to quantitatively measure the I magnitude of the TRGB we determine precise distances to several nearby galaxies. We supplement that dataset with published distances to local galaxies measured using Cepheids, Surface Brightness Fluctuations, and the TRGB. With these data we find that the amplitude of the local flow is roughly half that expected in linear theory and N-body simulations; thus the enigma of cold local flows persists. This work was supported in part by NASA through a grant from the Space Telescope Science Institute and a Predoctoral Fellowship for Minorities from the Ford Foundation.

Self-Consistency of the Theory of Elementary Stage Rates of Reversible Processes and the Equilibrium Distribution of Reaction Mixture Components

NASA Astrophysics Data System (ADS)

Tovbin, Yu. K.

2018-06-01

An analysis is presented of one of the key concepts of physical chemistry of condensed phases: the theory self-consistency in describing the rates of elementary stages of reversible processes and the equilibrium distribution of components in a reaction mixture. It posits that by equating the rates of forward and backward reactions, we must obtain the same equation for the equilibrium distribution of reaction mixture components, which follows directly from deducing the equation in equilibrium theory. Ideal reaction systems always have this property, since the theory is of a one-particle character. Problems arise in considering interparticle interactions responsible for the nonideal behavior of real systems. The Eyring and Temkin approaches to describing nonideal reaction systems are compared. Conditions for the self-consistency of the theory for mono- and bimolecular processes in different types of interparticle potentials, the degree of deviation from the equilibrium state, allowing for the internal motions of molecules in condensed phases, and the electronic polarization of the reagent environment are considered within the lattice gas model. The inapplicability of the concept of an activated complex coefficient for reaching self-consistency is demonstrated. It is also shown that one-particle approximations for considering intermolecular interactions do not provide a theory of self-consistency for condensed phases. We must at a minimum consider short-range order correlations.

In perfect harmony: synchronizing the self to activated social categories.

PubMed

Kawakami, Kerry; Phills, Curtis E; Greenwald, Anthony G; Simard, Daniel; Pontiero, Jeannette; Brnjas, Amy; Khan, Beenish; Mills, Jennifer; Dovidio, John F

2012-03-01

The self-concept is one of the main organizing constructs in the behavioral sciences because it influences how people interpret their environment, the choices they make, whether and how they initiate action, and the pursuit of specific goals. Because belonging to social groups and feeling interconnected is critical to human survival, the authors propose that people spontaneously change their working self-concept so that they are more similar to salient social categories. Specifically, 4 studies investigated whether activating a variety of social categories (i.e., jocks, hippies, the overweight, Blacks, and Asians) increased associations between the self and the target category. Whereas Studies 1 and 2 focused on associations between stereotypic traits and the self, Studies 3 and 4 examined self-perceptions and self-categorizations, respectively. The results provide consistent evidence that following social category priming, people synchronized the self to the activated category. Furthermore, the findings indicate that factors that influence category activation, such as social goals, and factors that induce a focus on the interconnectedness of the self, such as an interdependent vs. independent self-construal, can impact this process. The implications of changes to the working self-concept for intergroup relations are discussed.

From virtual clustering analysis to self-consistent clustering analysis: a mathematical study

NASA Astrophysics Data System (ADS)

Tang, Shaoqiang; Zhang, Lei; Liu, Wing Kam

2018-03-01

In this paper, we propose a new homogenization algorithm, virtual clustering analysis (VCA), as well as provide a mathematical framework for the recently proposed self-consistent clustering analysis (SCA) (Liu et al. in Comput Methods Appl Mech Eng 306:319-341, 2016). In the mathematical theory, we clarify the key assumptions and ideas of VCA and SCA, and derive the continuous and discrete Lippmann-Schwinger equations. Based on a key postulation of "once response similarly, always response similarly", clustering is performed in an offline stage by machine learning techniques (k-means and SOM), and facilitates substantial reduction of computational complexity in an online predictive stage. The clear mathematical setup allows for the first time a convergence study of clustering refinement in one space dimension. Convergence is proved rigorously, and found to be of second order from numerical investigations. Furthermore, we propose to suitably enlarge the domain in VCA, such that the boundary terms may be neglected in the Lippmann-Schwinger equation, by virtue of the Saint-Venant's principle. In contrast, they were not obtained in the original SCA paper, and we discover these terms may well be responsible for the numerical dependency on the choice of reference material property. Since VCA enhances the accuracy by overcoming the modeling error, and reduce the numerical cost by avoiding an outer loop iteration for attaining the material property consistency in SCA, its efficiency is expected even higher than the recently proposed SCA algorithm.

Hysteretic dynamics of active particles in a periodic orienting field

PubMed Central

Romensky, Maksym; Scholz, Dimitri; Lobaskin, Vladimir

2015-01-01

Active motion of living organisms and artificial self-propelling particles has been an area of intense research at the interface of biology, chemistry and physics. Significant progress in understanding these phenomena has been related to the observation that dynamic self-organization in active systems has much in common with ordering in equilibrium condensed matter such as spontaneous magnetization in ferromagnets. The velocities of active particles may behave similar to magnetic dipoles and develop global alignment, although interactions between the individuals might be completely different. In this work, we show that the dynamics of active particles in external fields can also be described in a way that resembles equilibrium condensed matter. It follows simple general laws, which are independent of the microscopic details of the system. The dynamics is revealed through hysteresis of the mean velocity of active particles subjected to a periodic orienting field. The hysteresis is measured in computer simulations and experiments on unicellular organisms. We find that the ability of the particles to follow the field scales with the ratio of the field variation period to the particles' orientational relaxation time, which, in turn, is related to the particle self-propulsion power and the energy dissipation rate. The collective behaviour of the particles due to aligning interactions manifests itself at low frequencies via increased persistence of the swarm motion when compared with motion of an individual. By contrast, at high field frequencies, the active group fails to develop the alignment and tends to behave like a set of independent individuals even in the presence of interactions. We also report on asymptotic laws for the hysteretic dynamics of active particles, which resemble those in magnetic systems. The generality of the assumptions in the underlying model suggests that the observed laws might apply to a variety of dynamic phenomena from the motion of

Conformal higher spin theory and twistor space actions

NASA Astrophysics Data System (ADS)

Hähnel, Philipp; McLoughlin, Tristan

2017-12-01

We consider the twistor description of conformal higher spin theories and give twistor space actions for the self-dual sector of theories with spin greater than two that produce the correct flat space-time spectrum. We identify a ghost-free subsector, analogous to the embedding of Einstein gravity with cosmological constant in Weyl gravity, which generates the unique spin-s three-point anti-MHV amplitude consistent with Poincaré invariance and helicity constraints. By including interactions between the infinite tower of higher-spin fields we give a geometric interpretation to the twistor equations of motion as the integrability condition for a holomorphic structure on an infinite jet bundle. Finally, we conjecture anti-self-dual interaction terms which give an implicit definition of a twistor action for the full conformal higher spin theory.

Self-Guided Field Explorations: Integrating Earth Science into Students' Lives

NASA Astrophysics Data System (ADS)

Kirkby, K. C.; Kirkby, S.

2013-12-01

Self-guided field explorations are a simple way to transform an earth science class into a more pedagogically effective experience. Previous experience demonstrated that self-guided student explorations of museum and aquarium exhibits were both extremely popular and remarkably effective. That success led our program to test an expansion of the concept to include self-guided student explorations in outdoor field settings. Preliminary assessment indicates these self-guided field explorations are nearly as popular with students as the museum and aquarium explorations and are as pedagogically effective. Student gains on post-instruction assessment match or exceed those seen in instructor-assisted, hands-on, small group laboratory activities and completely eclipse gains achieved by traditional lecture instruction. As importantly, self-guided field explorations provide a way to integrate field experiences into large enrollment courses where the sheer scale of class trips makes them logistically impossible. This expands course breadth, integrating new topics that could not be as effectively covered by the original class structure. Our introductory program assessed two models of self-guided field explorations. A walking/cycling exploration of the Saint Anthony Falls area, a mile from campus, focuses on the intersections of geological processes with human history. Students explore the geology behind the waterfalls' evolution as well as its subsequent social and economic impacts on human history. A second exploration focuses on the campus area geology, including its building stones as well as its landscape evolution. In both explorations, the goal was to integrate geology with the students' broader understanding of the world they live in. Although the explorations' creation requires a significant commitment, once developed, self-guided explorations are surprisingly low maintenance. These explorations provide a model of a simple, highly effective pedagogical tool that is

Single, Complete, Probability Spaces Consistent With EPR-Bohm-Bell Experimental Data

NASA Astrophysics Data System (ADS)

Avis, David; Fischer, Paul; Hilbert, Astrid; Khrennikov, Andrei

2009-03-01

We show that paradoxical consequences of violations of Bell's inequality are induced by the use of an unsuitable probabilistic description for the EPR-Bohm-Bell experiment. The conventional description (due to Bell) is based on a combination of statistical data collected for different settings of polarization beam splitters (PBSs). In fact, such data consists of some conditional probabilities which only partially define a probability space. Ignoring this conditioning leads to apparent contradictions in the classical probabilistic model (due to Kolmogorov). We show how to make a completely consistent probabilistic model by taking into account the probabilities of selecting the settings of the PBSs. Our model matches both the experimental data and is consistent with classical probability theory.

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.

Dissociating medial frontal and posterior cingulate activity during self-reflection.

PubMed

Johnson, Marcia K; Raye, Carol L; Mitchell, Karen J; Touryan, Sharon R; Greene, Erich J; Nolen-Hoeksema, Susan

2006-06-01

Motivationally significant agendas guide perception, thought and behaviour, helping one to define a 'self' and to regulate interactions with the environment. To investigate neural correlates of thinking about such agendas, we asked participants to think about their hopes and aspirations (promotion focus) or their duties and obligations (prevention focus) during functional magnetic resonance imaging and compared these self-reflection conditions with a distraction condition in which participants thought about non-self-relevant items. Self-reflection resulted in greater activity than distraction in dorsomedial frontal/anterior cingulate cortex and posterior cingulate cortex/precuneus, consistent with previous findings of activity in these areas during self-relevant thought. For additional medial areas, we report new evidence of a double dissociation of function between medial prefrontal/anterior cingulate cortex, which showed relatively greater activity to thinking about hopes and aspirations, and posterior cingulate cortex/precuneus, which showed relatively greater activity to thinking about duties and obligations. One possibility is that activity in medial prefrontal cortex is associated with instrumental or agentic self-reflection, whereas posterior medial cortex is associated with experiential self-reflection. Another, not necessarily mutually exclusive, possibility is that medial prefrontal cortex is associated with a more inward-directed focus, while posterior cingulate is associated with a more outward-directed, social or contextual focus.

Space Radar Image of Patagonian Ice Fields

NASA Image and Video Library

1999-04-15

This pair of images illustrates the ability of multi-parameter radar imaging sensors such as the Spaceborne Imaging Radar-C/X-band Synthetic Aperture radar to detect climate-related changes on the Patagonian ice fields in the Andes Mountains of Chile and Argentina. The images show nearly the same area of the south Patagonian ice field as it was imaged during two space shuttle flights in 1994 that were conducted five-and-a-half months apart. The images, centered at 49.0 degrees south latitude and 73.5degrees west longitude, include several large outlet glaciers. The images were acquired by SIR-C/X-SAR on board the space shuttle Endeavour during April and October 1994. The top image was acquired on April 14, 1994, at 10:46 p.m. local time, while the bottom image was acquired on October 5,1994, at 10:57 p.m. local time. Both were acquired during the 77th orbit of the space shuttle. The area shown is approximately 100 kilometers by 58 kilometers (62 miles by 36 miles) with north toward the upper right. The colors in the images were obtained using the following radar channels: red represents the C-band (horizontally transmitted and received); green represents the L-band (horizontally transmitted and received); blue represents the L-band (horizontally transmitted and vertically received). The overall dark tone of the colors in the central portion of the April image indicates that the interior of the ice field is covered with thick wet snow. The outlet glaciers, consisting of rough bare ice, are the brightly colored yellow and purple lobes which terminate at calving fronts into the dark waters of lakes and fiords. During the second mission the temperatures were colder and the corresponding change in snow and ice conditions is readily apparent by comparing the images. The interior of the ice field is brighter because of increased radar return from the dryer snow. The distinct green/orange boundary on the ice field indicates an abrupt change in the structure of the snowcap

A generalized non-Gaussian consistency relation for single field inflation

NASA Astrophysics Data System (ADS)

Bravo, Rafael; Mooij, Sander; Palma, Gonzalo A.; Pradenas, Bastián

2018-05-01

We show that a perturbed inflationary spacetime, driven by a canonical single scalar field, is invariant under a special class of coordinate transformations together with a field reparametrization of the curvature perturbation in co-moving gauge. This transformation may be used to derive the squeezed limit of the 3-point correlation function of the co-moving curvature perturbations valid in the case that these do not freeze after horizon crossing. This leads to a generalized version of Maldacena's non-Gaussian consistency relation in the sense that the bispectrum squeezed limit is completely determined by spacetime diffeomorphisms. Just as in the case of the standard consistency relation, this result may be understood as the consequence of how long-wavelength modes modulate those of shorter wavelengths. This relation allows one to derive the well known violation to the consistency relation encountered in ultra slow-roll, where curvature perturbations grow exponentially after horizon crossing.

Unconscious integration of multisensory bodily inputs in the peripersonal space shapes bodily self-consciousness.

PubMed

Salomon, Roy; Noel, Jean-Paul; Łukowska, Marta; Faivre, Nathan; Metzinger, Thomas; Serino, Andrea; Blanke, Olaf

2017-09-01

Recent studies have highlighted the role of multisensory integration as a key mechanism of self-consciousness. In particular, integration of bodily signals within the peripersonal space (PPS) underlies the experience of the self in a body we own (self-identification) and that is experienced as occupying a specific location in space (self-location), two main components of bodily self-consciousness (BSC). Experiments investigating the effects of multisensory integration on BSC have typically employed supra-threshold sensory stimuli, neglecting the role of unconscious sensory signals in BSC, as tested in other consciousness research. Here, we used psychophysical techniques to test whether multisensory integration of bodily stimuli underlying BSC also occurs for multisensory inputs presented below the threshold of conscious perception. Our results indicate that visual stimuli rendered invisible through continuous flash suppression boost processing of tactile stimuli on the body (Exp. 1), and enhance the perception of near-threshold tactile stimuli (Exp. 2), only once they entered PPS. We then employed unconscious multisensory stimulation to manipulate BSC. Participants were presented with tactile stimulation on their body and with visual stimuli on a virtual body, seen at a distance, which were either visible or rendered invisible. We found that participants reported higher self-identification with the virtual body in the synchronous visuo-tactile stimulation (as compared to asynchronous stimulation; Exp. 3), and shifted their self-location toward the virtual body (Exp.4), even if stimuli were fully invisible. Our results indicate that multisensory inputs, even outside of awareness, are integrated and affect the phenomenological content of self-consciousness, grounding BSC firmly in the field of psychophysical consciousness studies. Copyright © 2017 Elsevier B.V. All rights reserved.

Active Region Photospheric Magnetic Properties Derived from Line-of-Sight and Radial Fields

NASA Astrophysics Data System (ADS)

Guerra, J. A.; Park, S.-H.; Gallagher, P. T.; Kontogiannis, I.; Georgoulis, M. K.; Bloomfield, D. S.

2018-01-01

The effect of using two representations of the normal-to-surface magnetic field to calculate photospheric measures that are related to the active region (AR) potential for flaring is presented. Several AR properties were computed using line-of-sight (B_{los}) and spherical-radial (Br) magnetograms from the Space-weather HMI Active Region Patch (SHARP) products of the Solar Dynamics Observatory, characterizing the presence and features of magnetic polarity inversion lines, fractality, and magnetic connectivity of the AR photospheric field. The data analyzed correspond to {≈ }4{,}000 AR observations, achieved by randomly selecting 25% of days between September 2012 and May 2016 for analysis at 6-hr cadence. Results from this statistical study include: i) the Br component results in a slight upwards shift of property values in a manner consistent with a field-strength underestimation by the B_{los} component; ii) using the Br component results in significantly lower inter-property correlation in one-third of the cases, implying more independent information as regards the state of the AR photospheric magnetic field; iii) flaring rates for each property vary between the field components in a manner consistent with the differences in property-value ranges resulting from the components; iv) flaring rates generally increase for higher values of properties, except the Fourier spectral power index that has flare rates peaking around a value of 5/3. These findings indicate that there may be advantages in using Br rather than B_{los} in calculating flare-related AR magnetic properties, especially for regions located far from central meridian.

[Psychometric properties of a self-efficacy scale for physical activity in Brazilian adults].

PubMed

Rech, Cassiano Ricardo; Sarabia, Tais Taiana; Fermino, Rogério César; Hallal, Pedro Curi; Reis, Rodrigo Siqueira

2011-04-01

To test the validity and reliability of a self-efficacy scale for physical activity (PA) in Brazilian adults. A self-efficacy scale was applied jointly with a multidimensional questionnaire through face-to-face interviews with 1,418 individuals (63.4% women) aged ≥ 18 years. The scale was submitted to validity (factorial and construct) and reliability analysis (internal consistency and temporal stability). A test-retest procedure was conducted with 74 individuals to evaluate temporal stability. Exploratory factor analyses revealed two independent factors: self-efficacy for walking and self-efficacy for moderate and vigorous PA (MVPA). Together, these two factors explained 65.4% of the total variance of the scale (20.9% and 44.5% for walking and MVPA, respectively). Cronbach's alpha values were 0.83 for walking and 0.90 for MVPA, indicating high internal consistency. Both factors were significantly and positively correlated (rho ≥ 0.17, P < 0.001) with quality of life indicators (health perception, self-satisfaction, and energy for daily activities), indicating an adequate construct validity. The scale's validity, internal consistency, and reliability were adequate to evaluate self-efficacy for PA in Brazilian adults.

Weak Lensing : Ground vs. Space in the Cosmos Field

NASA Astrophysics Data System (ADS)

Kasliwal, Mansi M.; Massey, R. J.; Ellis, R. S.; Rhodes, J.

2006-12-01

Weak lensing statistics are best for large numbers wide surveys with greater number of galaxies and deep surveys with a higher number density of galaxies. Although space-based surveys are unparalleled in their depth, ground-based surveys are the more cost-effective way to survey wide regions of the sky. We assess the relative merits of the two observing platforms, by using premier, multi-band, ground-based Subaru SuprimeCam data and space-based Hubble ACS data, in the 2 sq. degree COSMOS field in three ways. First, we compare shear measurements of individual galaxies and identify the relative calibration of the two datasets in terms of the largest subset in magnitude and size that is consistent. Second, we compare spaceand ground-based mass maps to quantify the relative completeness and contamination of the resulting cluster catalogs. We find that more clusters with XMM catalog counterparts are detected from space than ground and some ground-based clusters are possibly spurious detections. Third, we perform a detailed comparison of the precision with which it is possible to reconstruct the mass and size of four clusters at various redshifts identified from both ground and space. We find that the noise is much lower from space in all three investigations, but find no evidence for systematic overestimation or underestimation of the individual cluster properties by either survey.

Automated entry technologies for confined space work activities: A survey.

PubMed

Botti, Lucia; Ferrari, Emilio; Mora, Cristina

2017-04-01

Work in confined spaces poses a significant risk to workers and rescuers involved in the emergency response when an accident occurs. Despite several standards and regulations define the safety requirements for such activities, injuries, and fatalities still occur. Furthermore, the on-site inspections after accidents often reveal that both employers and employees fail to implement safe entry procedures. Removing the risk is possible by avoiding the worker entry, but many activities require the presence of the operator inside the confined space to perform manual tasks. The following study investigates the available technologies for hazardous confined space work activities, e.g., cleaning, inspecting, and maintenance tasks. The aim is to provide a systematic review of the automated solutions for high-risk activities in confined spaces, considering the non-man entry as the most effective confined space safety strategy. Second, this survey aims to provide suggestions for future research addressing the design of new technologies. The survey consists of about 60 papers concerning innovative technologies for confined space work activities. The document review shows that several solutions have been developed and automation can replace the workers for a limited number of hazardous tasks. Several activities still require the manual intervention due to the complex characteristics of confined spaces, e.g., to remove the remains of the automatic cleaning process from the bottom of a tank. The results show that available technologies require more flexibility to adapt to such occupational environments and further research is needed.

Exploring Association between Morphology of Tree Planting and User Activities in Urban Public Space; An opportunity of Urban Public Space Revitalisation

NASA Astrophysics Data System (ADS)

Shen, Qi; Liu, Yan

2018-03-01

This paper discusses the association between the morphology of tree planting in urban riverside brown field and user activities. With the growth of popularity, the revitalisation of urban public space is also promising. This research used drone photography and mapping to systematically surveys sample sites. An original observation study of user activities proceed in four sample public spaces in Sheffield. The study results found there are huge popularity and duration difference of user activities between various tree planting morphologies and typologies. The public space with lawn and rounded by mature trees attracted most users with the most activity types; the neat and silent public space is the favourite choice of lunch and reading, meanwhile it got the longest activity duration; but the space with sparse morphology and small trees are more likely be forgotten and abandoned. This finding offered a great opportunity for urban public space revitalisation in post-industrial cities.

Extended canonical field theory of matter and space-time

NASA Astrophysics Data System (ADS)

Struckmeier, J.; Vasak, D.; matter, H. Stoecker Field theory of; space-time

2015-11-01

Any physical theory that follows from an action principle should be invariant in its form under mappings of the reference frame in order to comply with the general principle of relativity. The required form-invariance of the action principle implies that the mapping must constitute a particular extended canonical transformation. In the realm of the covariant Hamiltonian formulation of field theory, the term ``extended'' implies that not only the fields but also the space-time geometry is subject to transformation. A canonical transformation maintains the general form of the action principle by simultaneously defining the appropriate transformation rules for the fields, the conjugate momentum fields, and the transformation rule for the Hamiltonian. Provided that the given system of fields exhibits a particular global symmetry, the associated extended canonical transformation determines an amended Hamiltonian that is form-invariant under the corresponding local symmetry. This will be worked out for a Hamiltonian system of scalar and vector fields that is presupposed to be form-invariant under space-time transformations xμ\\mapsto Xμ with partial Xμ/partial xν=const., hence under global space-time transformations such as the Poincaré transformation. The corresponding amended system that is form-invariant under local space-time transformations partial Xμ/partial xν≠qconst. then describes the coupling of the fields to the space-time geometry and thus yields the dynamics of space-time that is associated with the given physical system. Non-zero spin matter determines thereby the space-time curvature via a well-defined source term in a covariant Poisson-type equation for the Riemann tensor.

The Individual Consistency of Acquiescence and Extreme Response Style in Self-Report Questionnaires