Comparison of self-consistent calculations of the static polarizability of atoms and molecules

International Nuclear Information System (INIS)

Moullet, I.; Martins, J.L.

1990-01-01

The static dipole polarizabilities and other ground-state properties of H, H 2 , He, Na, and Na 2 are calculated using five different self-consistent schemes: Hartree--Fock, local spin density approximation, Hartree--Fock plus local density correlation, self-interaction-corrected local spin density approximation, and Hartree--Fock plus self-interaction-corrected local density correlation. The inclusion of the self-interaction corrected local spin density approximation in the Hartree--Fock method improves dramatically the calculated dissociation energies of molecules but has a small effect on the calculated polarizabilities. Correcting the local spin density calculations for self-interaction effects improves the calculated polarizability in the cases where the local spin density results are mediocre, and has only a small effect in the cases where the local spin density values are in reasonable agreement with experiment

Self-consistent nonlinearly polarizable shell-model dynamics for ferroelectric materials

International Nuclear Information System (INIS)

Mkam Tchouobiap, S.E.; Kofane, T.C.; Ngabireng, C.M.

2002-11-01

We investigate the dynamical properties of the polarizable shellmodel with a symmetric double Morse-type electron-ion interaction in one ionic species. A variational calculation based on the Self-Consistent Einstein Model (SCEM) shows that a theoretical ferroelectric (FE) transition temperature can be derive which demonstrates the presence of a first-order phase transition for the potassium selenate (K 2 SeO 4 ) crystal around Tc 91.5 K. Comparison of the model calculation with the experimental critical temperature yields satisfactory agreement. (author)

Self-consistent Hartree-Fock RPA calculations in 208Pb

Science.gov (United States)

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.

Self-consistent electronic-structure calculations for interface geometries

International Nuclear Information System (INIS)

Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.

1992-01-01

This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method

Calculating beta decay in the deformed self-consistent quasiparticle random phase approximation

Energy Technology Data Exchange (ETDEWEB)

Engel, Jonathan, E-mail: engelj@physics.unc.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Mustonen, M. T., E-mail: mika.mustonen@yale.edu [Department of Physics and Astronomy, University of North Carolina, Chapel Hill, NC 27599-3255 (United States); Center for Theoretical Physics, Sloane Physics Laboratory, Yale University, New Haven, CT 06052 (United States)

2016-06-21

We discuss a recent global calculation of beta-decay rates in the self-consistent Skyrme quasiparticle random phase approximation (QRPA), with axially symmetric nuclear deformation treated explicitly. The calculation makes makes use of the finite-amplitude method, first proposed by Nakatsukasa and collaborators, to reduce computation time. The results are comparable in quality to those of several other global QRPA calculations. The QRPA may have reached the limit of its accuracy.

Self-consistent modelling of resonant tunnelling structures

DEFF Research Database (Denmark)

Fiig, T.; Jauho, A.P.

1992-01-01

We report a comprehensive study of the effects of self-consistency on the I-V-characteristics of resonant tunnelling structures. The calculational method is based on a simultaneous solution of the effective-mass Schrödinger equation and the Poisson equation, and the current is evaluated...... applied voltages and carrier densities at the emitter-barrier interface. We include the two-dimensional accumulation layer charge and the quantum well charge in our self-consistent scheme. We discuss the evaluation of the current contribution originating from the two-dimensional accumulation layer charges......, and our qualitative estimates seem consistent with recent experimental studies. The intrinsic bistability of resonant tunnelling diodes is analyzed within several different approximation schemes....

Self-consistent calculation of steady-state creep and growth in textured zirconium

International Nuclear Information System (INIS)

Tome, C.N.; So, C.B.; Woo, C.H.

1993-01-01

Irradiation creep and growth in zirconium alloys result in anisotropic dimensional changes relative to the crystallographic axis in each individual grain. Several methods have been attempted to model such dimensional changes, taking into account the development of intergranular stresses. In this paper, we compare the predictions of several such models, namely the upper-bound, the lower-bound, the isotropic K* self-consistent (analytical) and the fully self-consistent (numerical) models. For given single-crystal creep compliances and growth factors, the polycrystal compliances predicted by the upper- and lower-bound models are unreliable. The predictions of the two self-consistent approaches are usually similar. The analytical isotropic K* approach is simple to implement and can be used to estimate the creep and growth rates of the polycrystal in many cases. The numerical fully self-consistent approach should be used when an accurate prediction of polycrystal creep is required, particularly for the important case of a closed-end internally pressurized tube. In most cases, the variations in grain shape introduce only minor corrections to the behaviour of polycrystalline materials. (author)

A self-consistent model of an isothermal tokamak

Science.gov (United States)

McNamara, Steven; Lilley, Matthew

2014-10-01

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

Self-consistent imbedding and the ellipsoidal model model for porous rocks

International Nuclear Information System (INIS)

Korringa, J.; Brown, R.J.S.; Thompson, D.D.; Runge, R.J.

1979-01-01

Equations are obtained for the effective elastic moduli for a model of an isotropic, heterogeneous, porous medium. The mathematical model used for computation is abstract in that it is not simply a rigorous computation for a composite medium of some idealized geometry, although the computation contains individual steps which are just that. Both the solid part and pore space are represented by ellipsoidal or spherical 'grains' or 'pores' of various sizes and shapes. The strain of each grain, caused by external forces applied to the medium, is calculated in a self-consistent imbedding (SCI) approximation, which replaces the true surrounding of any given grain or pore by an isotropic medium defined by the effective moduli to be computed. The ellipsoidal nature of the shapes allows us to use Eshelby's theoretical treatment of a single ellipsoidal inclusion in an infiinte homogeneous medium. Results are compared with the literature, and discrepancies are found with all published accounts of this problem. Deviations from the work of Wu, of Walsh, and of O'Connell and Budiansky are attributed to a substitution made by these authors which though an identity for the exact quantities involved, is only approximate in the SCI calculation. This reduces the validity of the equations to first-order effects only. Differences with the results of Kuster and Toksoez are attributed to the fact that the computation of these authors is not self-consistent in the sense used here. A result seems to be the stiffening of the medium as if the pores are held apart. For spherical grains and pores, their calculated moduli are those given by the Hashin-Shtrikman upper bounds. Our calculation reproduces, in the case of spheres, an early result of Budiansky. An additional feature of our work is that the algebra is simpler than in earlier work. We also incorporate into the theory the possibility that fluid-filled pores are interconnected

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

DEFF Research Database (Denmark)

Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika

1994-01-01

to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.......Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared...

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

Science.gov (United States)

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.

A self-consistent theory of the magnetic polaron

International Nuclear Information System (INIS)

Marvakov, D.I.; Kuzemsky, A.L.; Vlahov, J.P.

1984-10-01

A finite temperature self-consistent theory of magnetic polaron in the s-f model of ferromagnetic semiconductors is developed. The calculations are based on the novel approach of the thermodynamic two-time Green function methods. This approach consists in the introduction of the ''irreducible'' Green functions (IGF) and derivation of the exact Dyson equation and exact self-energy operator. It is shown that IGF method gives a unified and natural approach for a calculation of the magnetic polaron states by taking explicitly into account the damping effects and finite lifetime. (author)

Self-consistent modelling of ICRH

International Nuclear Information System (INIS)

Hellsten, T.; Hedin, J.; Johnson, T.; Laxaaback, M.; Tennfors, E.

2001-01-01

The performance of ICRH is often sensitive to the shape of the high energy part of the distribution functions of the resonating species. This requires self-consistent calculations of the distribution functions and the wave-field. In addition to the wave-particle interactions and Coulomb collisions the effects of the finite orbit width and the RF-induced spatial transport are found to be important. The inward drift dominates in general even for a symmetric toroidal wave spectrum in the centre of the plasma. An inward drift does not necessarily produce a more peaked heating profile. On the contrary, for low concentrations of hydrogen minority in deuterium plasmas it can even give rise to broader profiles. (author)

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

OpenAIRE

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

2014-01-01

Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate 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 study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...

A study of self-consistent Hartree-Fock plus Bardeen-Cooper-Schrieffer calculations with finite-range interactions

Science.gov (United States)

Anguiano, M.; Lallena, A. M.; Co', G.; De Donno, V.

2014-02-01

In this work we test the validity of a Hartree-Fock plus Bardeen-Cooper-Schrieffer model in which a finite-range interaction is used in the two steps of the calculation by comparing the results obtained to those found in fully self-consistent Hartree-Fock-Bogoliubov calculations using the same interaction. Specifically, we consider the Gogny-type D1S and D1M forces. We study a wide range of spherical nuclei, far from the stability line, in various regions of the nuclear chart, from oxygen to tin isotopes. We calculate various quantities related to the ground state properties of these nuclei, such as binding energies, radii, charge and density distributions, and elastic electron scattering cross sections. The pairing effects are studied by direct comparison with the Hartree-Fock results. Despite its relative simplicity, in most cases, our model provides results very close to those of the Hartree-Fock-Bogoliubov calculations, and it reproduces the empirical evidence of pairing effects rather well in the nuclei investigated.

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

NARCIS (Netherlands)

Lindhoud, S.; Cohen Stuart, M.A.; Norde, W.; Leermakers, F.A.M.

2009-01-01

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

Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes.

Science.gov (United States)

Kondratyuk, Nikolay D; Norman, Genri E; Stegailov, Vladimir V

2016-11-28

Diffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function (VACF) are found for this system. Temperature dependence of the VACF tail decay exponent is defined. The proper inclusion of the long-time tail contributions to the diffusion coefficient calculation results in the consistency between G-K and E-S methods. Having considered the major factors influencing the precision of the diffusion rate calculations in comparison with experimental data (system size effects and force field parameters), we point to hydrogen nuclear quantum effects as, presumably, the last obstacle to fully consistent n-alkane description.

Coupled Dyson-Schwinger equations and effects of self-consistency

International Nuclear Information System (INIS)

Wu, S.S.; Zhang, H.X.; Yao, Y.J.

2001-01-01

Using the σ-ω model as an effective tool, the effects of self-consistency are studied in some detail. A coupled set of Dyson-Schwinger equations for the renormalized baryon and meson propagators in the σ-ω model is solved self-consistently according to the dressed Hartree-Fock scheme, where the hadron propagators in both the baryon and meson self-energies are required to also satisfy this coupled set of equations. It is found that the self-consistency affects the baryon spectral function noticeably, if only the interaction with σ mesons is considered. However, there is a cancellation between the effects due to the σ and ω mesons and the additional contribution of ω mesons makes the above effect insignificant. In both the σ and σ-ω cases the effects of self-consistency on meson spectral function are perceptible, but they can nevertheless be taken account of without a self-consistent calculation. Our study indicates that to include the meson propagators in the self-consistency requirement is unnecessary and one can stop at an early step of an iteration procedure to obtain a good approximation to the fully self-consistent results of all the hadron propagators in the model, if an appropriate initial input is chosen. Vertex corrections and their effects on ghost poles are also studied

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

Science.gov (United States)

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.

Self-consistent electronic structure of a model stage-1 graphite acceptor intercalate

International Nuclear Information System (INIS)

Campagnoli, G.; Tosatti, E.

1981-04-01

A simple but self-consistent LCAO scheme is used to study the π-electronic structure of an idealized stage-1 ordered graphite acceptor intercalate, modeled approximately on C 8 AsF 5 . The resulting non-uniform charge population within the carbon plane, band structure, optical and energy loss properties are discussed and compared with available spectroscopic evidence. The calculated total energy is used to estimate migration energy barriers, and the intercalate vibration mode frequency. (author)

First-row diatomics: Calculation of the geometry and energetics using self-consistent gradient-functional approximations

International Nuclear Information System (INIS)

Kutzler, F.W.; Painter, G.S.

1992-01-01

A fully self-consistent series of nonlocal (gradient) density-functional calculations has been carried out using the augmented-Gaussian-orbital method to determine the magnitude of gradient corrections to the potential-energy curves of the first-row diatomics, Li 2 through F 2 . Both the Langreth-Mehl-Hu and the Perdew-Wang gradient-density functionals were used in calculations of the binding energy, bond length, and vibrational frequency for each dimer. Comparison with results obtained in the local-spin-density approximation (LSDA) using the Vosko-Wilk-Nusair functional, and with experiment, reveals that bond lengths and vibrational frequencies are rather insensitive to details of the gradient functionals, including self-consistency effects, but the gradient corrections reduce the overbinding commonly observed in the LSDA calculations of first-row diatomics (with the exception of Li 2 , the gradient-functional binding-energy error is only 50--12 % of the LSDA error). The improved binding energies result from a large differential energy lowering, which occurs in open-shell atoms relative to the diatomics. The stabilization of the atom arises from the use of nonspherical charge and spin densities in the gradient-functional calculations. This stabilization is negligibly small in LSDA calculations performed with nonspherical densities

A self-consistent model for polycrystal deformation. Description and implementation

International Nuclear Information System (INIS)

Clausen, B.; Lorentzen, T.

1997-04-01

This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc m odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc i ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs

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

Science.gov (United States)

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-consistent description of the isospin mixing

International Nuclear Information System (INIS)

Gabrakov, S.I.; Pyatov, N.I.; Baznat, M.I.; Salamov, D.I.

1978-03-01

The properties of collective 0 + states built of unlike particle-hole excitations in spherical nuclei have been investigated in a self-consistent microscopic approach. These states arise when the broken isospin symmetry of the nuclear shell model Hamiltonian is restored. The numerical calculations were performed with Woods-Saxon wave functions

A self-consistent model for polycrystal deformation. Description and implementation

Energy Technology Data Exchange (ETDEWEB)

Clausen, B.; Lorentzen, T.

1997-04-01

This report is a manual for the ANSI C implementation of an incremental elastic-plastic rate-insensitive self-consistent polycrystal deformation model based on (Hutchinson 1970). The model is furthermore described in the Ph.D. thesis by Clausen (Clausen 1997). The structure of the main program, sc{sub m}odel.c, and its subroutines are described with flow-charts. Likewise the pre-processor, sc{sub i}ni.c, is described with a flowchart. Default values of all the input parameters are given in the pre-processor, but the user is able to select from other pre-defined values or enter new values. A sample calculation is made and the results are presented as plots and examples of the output files are shown. (au) 4 tabs., 28 ills., 17 refs.

Self-consistent model for pulsed direct-current N2 glow discharge

International Nuclear Information System (INIS)

Liu Chengsen

2005-01-01

A self-consistent analysis of a pulsed direct-current (DC) N 2 glow discharge is presented. The model is based on a numerical solution of the continuity equations for electron and ions coupled with Poisson's equation. The spatial-temporal variations of ionic and electronic densities and electric field are obtained. The electric field structure exhibits all the characteristic regions of a typical glow discharge (the cathode fall, the negative glow, and the positive column). Current-voltage characteristics of the discharge can be obtained from the model. The calculated current-voltage results using a constant secondary electron emission coefficient for the gas pressure 133.32 Pa are in reasonable agreement with experiment. (authors)

Translationally invariant self-consistent field theories

International Nuclear Information System (INIS)

Shakin, C.M.; Weiss, M.S.

1977-01-01

We present a self-consistent field theory which is translationally invariant. The equations obtained go over to the usual Hartree-Fock equations in the limit of large particle number. In addition to deriving the dynamic equations for the self-consistent amplitudes we discuss the calculation of form factors and various other observables

Calculation of self-consistent potentials for substitutionally disordered systems with application to the Ag/sub x/-Pd/sub 1-x/ alloy series

International Nuclear Information System (INIS)

Winter, H.; Stocks, G.M.

1983-01-01

Previous Korringa-Kohn-Rostoker coherent-potential-approximation electronic-structure calculations for substitutionally random alloys have been based on ad hoc potentials. The lack of procedures suitable to provide self-consistent, parameter-free potentials prevented computations for systems consisting of dissimilar atoms and is also the reason why quantities like, for example, cohesive energies or lattice constants, have not so far been evaluated for systems of similar constituents. We present in full detail a generally applicable scheme devised for calculating the self-consistent electronic structures of substitutionally disordered systems. Its feasibility is demonstrated by presenting the results obtained for the Ag/sub x/Pd/sub 1-x/ alloy series. They are compared with those of former non-self-consistent calculations which use Mattheiss prescription potentials and the α = 1 Slater exchange, whereas the von Barth--Hedin expression is employed in our work. The differences are perceptible and have to be understood as combined self-consistency and exchange-correlation effects. .ID BW2039 .PG 905 909

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

Science.gov (United States)

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.

All-electron ab initio calculations of YBa2Cu3O7 with self-consistence crystal field

Institute of Scientific and Technical Information of China (English)

刘洪霖; 陈念贻

1995-01-01

The quantum chemical calculations of cluster YBa2Cu3O7 considering all electrons have been per-formed by using the ab initio HF method with self-consistence crystal field.A Hartree-Fork surface potentialis proposed to make an asymmetric duster model possess a relatively symmetric potential field and to obtaina relatively symmetric electronic structure,electronic distributions,frontier orbitals,and bond order,etc.Thesuggestions that there exists a covalent bonding complex,[CuO2-O-CuO-O-Cu2]6,8-,in the cell unit ofthe crystal,and the cell units are connected with each other by ionic bonds along the c direction of the crys-tal lattice are offered based on the chemical bonding characteristics from the calculated results.The importantcontribution of the apical oxygen to superconductivities is emphasized as well.

Deformation properties of even-even Os, Pt, Hg nuclei and spectroscopic properties of odd Re, Os, Ir, Pt, Au, Hg nuclei from self-consistent calculations

CERN Document Server

Desthuilliers-Porquet, M G; Quentin, P; Sauvage-Letessier, J

1981-01-01

Static properties of even-even Os, Pt, Hg nuclei have been obtained from HF+BCS calculations. Single-particle wave functions which come from these self-consistent calculations have been used to calculate some spectroscopic properties of odd Re, Os, Ir, Pt, Au, and Hg nuclei, within the rotor-quasiparticle coupling model. The authors' calculations are able to give a good description of most of available experimental data. (12 refs).

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

Energy Technology Data Exchange (ETDEWEB)

Ackerman, David M. [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States); Delaney, Kris; Fredrickson, Glenn H. [Materials Research Laboratory, University of California, Santa Barbara (United States); Ganapathysubramanian, Baskar, E-mail: baskarg@iastate.edu [Department of Mechanical Engineering, Iowa State University, Ames, IA 50011 (United States)

2017-02-15

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.

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

Science.gov (United States)

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.

Hubbard-U corrected Hamiltonians for non-self-consistent random-phase approximation total-energy calculations

DEFF Research Database (Denmark)

Patrick, Christopher; Thygesen, Kristian Sommer

2016-01-01

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we...... investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transitionmetal compounds ZnS, TiO2, and NiO.We find that the RPA lattice constants are essentially independent of U, despite large changes...... in the underlying electronic structure. We further demonstrate that the non-selfconsistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments...

Self-consistent quark bags

International Nuclear Information System (INIS)

Rafelski, J.

1979-01-01

After an introductory overview of the bag model the author uses the self-consistent solution of the coupled Dirac-meson fields to represent a bound state of strongly ineteracting fermions. In this framework he discusses the vivial approach to classical field equations. After a short description of the used numerical methods the properties of bound states of scalar self-consistent Fields and the solutions of a self-coupled Dirac field are considered. (HSI) [de

Quasi-Particle Self-Consistent GW for Molecules.

Science.gov (United States)

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.

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

Science.gov (United States)

Ding, Kun; Chan, C. T.

2018-04-01

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

Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

Science.gov (United States)

Smith, J. A.; Froyd, K. D.; Toon, O. B.

2012-12-01

We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

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

Science.gov (United States)

Nahar, S. N.

2003-01-01

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

Modeling self-consistent multi-class dynamic traffic flow

Science.gov (United States)

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.

Total energy calculations from self-energy models

International Nuclear Information System (INIS)

Sanchez-Friera, P.

2001-06-01

Density-functional theory is a powerful method to calculate total energies of large systems of interacting electrons. The usefulness of this method, however, is limited by the fact that an approximation is required for the exchange-correlation energy. Currently used approximations (LDA and GGA) are not sufficiently accurate in many physical problems, as for instance the study of chemical reactions. It has been shown that exchange-correlation effects can be accurately described via the self-energy operator in the context of many-body perturbation theory. This is, however, a computationally very demanding approach. In this thesis a new scheme for calculating total energies is proposed, which combines elements from many-body perturbation theory and density-functional theory. The exchange-correlation energy functional is built from a simplified model of the self-energy, that nevertheless retains the main features of the exact operator. The model is built in such way that the computational effort is not significantly increased with respect to that required in a typical density-functional theory calculation. (author)

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

International Nuclear Information System (INIS)

Suo, Tongchuan; Whitmore, Mark D.

2014-01-01

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

Massively parallel self-consistent-field calculations

International Nuclear Information System (INIS)

Tilson, J.L.

1994-01-01

The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author's work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium

Self-consistent mean-field models for nuclear structure

International Nuclear Information System (INIS)

Bender, Michael; Heenen, Paul-Henri; Reinhard, Paul-Gerhard

2003-01-01

The authors review the present status of self-consistent mean-field (SCMF) models for describing nuclear structure and low-energy dynamics. These models are presented as effective energy-density functionals. The three most widely used variants of SCMF's based on a Skyrme energy functional, a Gogny force, and a relativistic mean-field Lagrangian are considered side by side. The crucial role of the treatment of pairing correlations is pointed out in each case. The authors discuss other related nuclear structure models and present several extensions beyond the mean-field model which are currently used. Phenomenological adjustment of the model parameters is discussed in detail. The performance quality of the SCMF model is demonstrated for a broad range of typical applications

Self-consistent electrodynamic scattering in the symmetric Bragg case

International Nuclear Information System (INIS)

Campos, H.S.

1988-01-01

We have analyzed the symmetric Bragg case, introducing a model of self consistent scattering for two elliptically polarized beams. The crystal is taken as a set of mathematical planes, each of them defined by a surface density of dipoles. We have considered the mesofield and the epifield differently from that of the Ewald's theory and, we assumed a plane of dipoles and the associated fields as a self consistent scattering unit. The exact analytical treatment when applied to any two neighbouring planes, results in a general and self consistent Bragg's equation, in terms of the amplitude and phase variations. The generalized solution for the set of N planes was obtained after introducing an absorption factor in the incident radiation, in two ways: (i) the analytical one, through a rule of field similarity, which says that the incidence occurs in both faces of the all crystal planes and also, through a matricial development with the Chebyshev polynomials; (ii) using the numerical solution we calculated, iteratively, the reflectivity, the reflection phase, the transmissivity, the transmission phase and the energy. The results are showed through reflection and transmission curves, which are characteristics as from kinematical as dynamical theories. The conservation of the energy results from the Ewald's self consistency principle is used. In the absorption case, the results show that it is not the only cause for the asymmetric form in the reflection curves. The model contains basic elements for a unified, microscope, self consistent, vectorial and exact formulation for interpretating the X ray diffraction in perfect crystals. (author)

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

Science.gov (United States)

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

Self-consistent modeling of amorphous silicon devices

International Nuclear Information System (INIS)

Hack, M.

1987-01-01

The authors developed a computer model to describe the steady-state behaviour of a range of amorphous silicon devices. It is based on the complete set of transport equations and takes into account the important role played by the continuous distribution of localized states in the mobility gap of amorphous silicon. Using one set of parameters they have been able to self-consistently simulate the current-voltage characteristics of p-i-n (or n-i-p) solar cells under illumination, the dark behaviour of field-effect transistors, p-i-n diodes and n-i-n diodes in both the ohmic and space charge limited regimes. This model also describes the steady-state photoconductivity of amorphous silicon, in particular, its dependence on temperature, doping and illumination intensity

Self-consistent studies of magnetic thin film Ni (001)

International Nuclear Information System (INIS)

Wang, C.S.; Freeman, A.J.

1979-01-01

Advances in experimental methods for studying surface phenomena have provided the stimulus to develop theoretical methods capable of interpreting this wealth of new information. Of particular interest have been the relative roles of bulk and surface contributions since in several important cases agreement between experiment and bulk self-consistent (SC) calculations within the local spin density functional formalism (LSDF) is lacking. We discuss our recent extension of the (LSDF) approach to the study of thin films (slabs) and the role of surface effects on magnetic properties. Results are described for Ni (001) films using our new SC numerical basis set LCAO method. Self-consistency within the superposition of overlapping spherical atomic charge density model is obtained iteratively with the atomic configuration as the adjustable parameter. Results are presented for the electronic charge densities and local density of states. The origin and role of (magnetic) surface states is discussed by comparison with results of earlier bulk calculations

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media.

Science.gov (United States)

Ma, Manman; Xu, Zhenli

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Self-consistent field model for strong electrostatic correlations and inhomogeneous dielectric media

Energy Technology Data Exchange (ETDEWEB)

Ma, Manman, E-mail: mmm@sjtu.edu.cn; Xu, Zhenli, E-mail: xuzl@sjtu.edu.cn [Department of Mathematics, Institute of Natural Sciences, and MoE Key Laboratory of Scientific and Engineering Computing, Shanghai Jiao Tong University, Shanghai 200240 (China)

2014-12-28

Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these effects in the framework of the self-consistent field theory. The model incorporates a space- or field-dependent dielectric permittivity and an excluded ion-size effect for the correlation energy. This results in a self-energy modified Poisson-Nernst-Planck or Poisson-Boltzmann equation together with state equations for the self energy and the dielectric function. We show that the ionic size is of significant importance in predicting a finite self energy for an ion in an inhomogeneous medium. Asymptotic approximation is proposed for the solution of a generalized Debye-Hückel equation, which has been shown to capture the ionic correlation and dielectric self energy. Through simulating ionic distribution surrounding a macroion, the modified self-consistent field model is shown to agree with particle-based Monte Carlo simulations. Numerical results for symmetric and asymmetric electrolytes demonstrate that the model is able to predict the charge inversion at high correlation regime in the presence of multivalent interfacial ions which is beyond the mean-field theory and also show strong effect to double layer structure due to the space- or field-dependent dielectric permittivity.

Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

DEFF Research Database (Denmark)

Svane, Axel; Christensen, Niels Egede; Cardona,, M.

2010-01-01

The electronic band structures of PbS, PbSe, and PbTe in the rocksalt structure are calculated with the quasiparticle self-consistent GW (QSGW) approach with spin-orbit coupling included. The semiconducting gaps and their deformation potentials as well as the effective masses are obtained. The GW...

Relativistic four-component multiconfigurational self-consistent-field theory for molecules

DEFF Research Database (Denmark)

Jensen, Hans Jørgen Aa; Dyall, Kenneth G.; Saue, Trond

1996-01-01

A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses on the differe......A formalism for relativistic four-component multiconfigurational self-consistent-field calculations on molecules is presented. The formalism parallels a direct second-order restricted-step algorithm developed for nonrelativistic molecular calculations. The presentation here focuses...... the memory used by the largest nonrelativistic calculation in the equivalent basis, due to the complex arithmetic. The feasibility of the calculations is then determined more by the disk space for storage of integrals and N-particle expansion vectors....

The self-consistent field model for Fermi systems with account of three-body interactions

Directory of Open Access Journals (Sweden)

Yu.M. Poluektov

2015-12-01

Full Text Available On the basis of a microscopic model of self-consistent field, the thermodynamics of the many-particle Fermi system at finite temperatures with account of three-body interactions is built and the quasiparticle equations of motion are obtained. It is shown that the delta-like three-body interaction gives no contribution into the self-consistent field, and the description of three-body forces requires their nonlocality to be taken into account. The spatially uniform system is considered in detail, and on the basis of the developed microscopic approach general formulas are derived for the fermion's effective mass and the system's equation of state with account of contribution from three-body forces. The effective mass and pressure are numerically calculated for the potential of "semi-transparent sphere" type at zero temperature. Expansions of the effective mass and pressure in powers of density are obtained. It is shown that, with account of only pair forces, the interaction of repulsive character reduces the quasiparticle effective mass relative to the mass of a free particle, and the attractive interaction raises the effective mass. The question of thermodynamic stability of the Fermi system is considered and the three-body repulsive interaction is shown to extend the region of stability of the system with the interparticle pair attraction. The quasiparticle energy spectrum is calculated with account of three-body forces.

Quasiparticle self-consistent GW method: a short summary

International Nuclear Information System (INIS)

Kotani, Takao; Schilfgaarde, Mark van; Faleev, Sergey V; Chantis, Athanasios

2007-01-01

We have developed a quasiparticle self-consistent GW method (QSGW), which is a new self-consistent method to calculate the electronic structure within the GW approximation. The method is formulated based on the idea of a self-consistent perturbation; the non-interacting Green function G 0 , which is the starting point for GWA to obtain G, is determined self-consistently so as to minimize the perturbative correction generated by GWA. After self-consistency is attained, we have G 0 , W (the screened Coulomb interaction) and G self-consistently. This G 0 can be interpreted as the optimum non-interacting propagator for the quasiparticles. We will summarize some theoretical discussions to justify QSGW. Then we will survey results which have been obtained up to now: e.g., band gaps for normal semiconductors are predicted to a precision of 0.1-0.3 eV; the self-consistency including the off-diagonal part is required for NiO and MnO; and so on. There are still some remaining disagreements with experiments; however, they are very systematic, and can be explained from the neglect of excitonic effects

Final Report Fermionic Symmetries and Self consistent Shell Model

International Nuclear Information System (INIS)

Zamick, Larry

2008-01-01

In this final report in the field of theoretical nuclear physics we note important accomplishments.We were confronted with 'anomoulous' magnetic moments by the experimetalists and were able to expain them. We found unexpected partial dynamical symmetries--completely unknown before, and were able to a large extent to expain them. The importance of a self consistent shell model was emphasized.

Self-consistent collisional-radiative model for hydrogen atoms: Atom–atom interaction and radiation transport

International Nuclear Information System (INIS)

Colonna, G.; Pietanza, L.D.; D’Ammando, G.

2012-01-01

Graphical abstract: Self-consistent coupling between radiation, state-to-state kinetics, electron kinetics and fluid dynamics. Highlight: ► A CR model of shock-wave in hydrogen plasma has been presented. ► All equations have been coupled self-consistently. ► Non-equilibrium electron and level distributions are obtained. ► The results show non-local effects and non-equilibrium radiation. - Abstract: A collisional-radiative model for hydrogen atom, coupled self-consistently with the Boltzmann equation for free electrons, has been applied to model a shock tube. The kinetic model has been completed considering atom–atom collisions and the vibrational kinetics of the ground state of hydrogen molecules. The atomic level kinetics has been also coupled with a radiative transport equation to determine the effective adsorption and emission coefficients and non-local energy transfer.

Self-consistent theory of hadron-nucleus scattering. Application to pion physics

International Nuclear Information System (INIS)

Johnson, M.B.

1981-01-01

The first part of this set of two seminars will consist of a review of several of the important accomplishments made in the last few years in the field of pion-nucleus physics. Next I discuss some questions raised by these accomplishments and show that for some very natural reasons the commonly employed theoretical methods cannot be applied to answer these questions. This situation leads to the idea of self-consistency, which is first explained in a general context. The remainder of the seminars are devoted to illustrating the idea within a simple multiple-scattering model for the case of pion scattering. An evaluation of the effectiveness of the self-consistent requirment to produce a solution to the model is made, and a few of the questions raised by recent accomplishments in the field of pion physics are addressed in the model. Finally, the results of the model calculation are compared to experimental data and implications of the results discussed. (orig./HSI)

Mean-field theory and self-consistent dynamo modeling

International Nuclear Information System (INIS)

Yoshizawa, Akira; Yokoi, Nobumitsu

2001-12-01

Mean-field theory of dynamo is discussed with emphasis on the statistical formulation of turbulence effects on the magnetohydrodynamic equations and the construction of a self-consistent dynamo model. The dynamo mechanism is sought in the combination of the turbulent residual-helicity and cross-helicity effects. On the basis of this mechanism, discussions are made on the generation of planetary magnetic fields such as geomagnetic field and sunspots and on the occurrence of flow by magnetic fields in planetary and fusion phenomena. (author)

A new self-consistent model for thermodynamics of binary solutions

Czech Academy of Sciences Publication Activity Database

Svoboda, Jiří; Shan, Y. V.; Fischer, F. D.

2015-01-01

Roč. 108, NOV (2015), s. 27-30 ISSN 1359-6462 R&D Projects: GA ČR(CZ) GA14-24252S Institutional support: RVO:68081723 Keywords : Thermodynamics * Analytical methods * CALPHAD * Phase diagram * Self-consistent model Subject RIV: BJ - Thermodynamics Impact factor: 3.305, year: 2015

Self-consistent Modeling of Elastic Anisotropy in Shale

Science.gov (United States)

Kanitpanyacharoen, W.; Wenk, H.; Matthies, S.; Vasin, R.

2012-12-01

Elastic anisotropy in clay-rich sedimentary rocks has increasingly received attention because of significance for prospecting of petroleum deposits, as well as seals in the context of nuclear waste and CO2 sequestration. The orientation of component minerals and pores/fractures is a critical factor that influences elastic anisotropy. In this study, we investigate lattice and shape preferred orientation (LPO and SPO) of three shales from the North Sea in UK, the Qusaiba Formation in Saudi Arabia, and the Officer Basin in Australia (referred to as N1, Qu3, and L1905, respectively) to calculate elastic properties and compare them with experimental results. Synchrotron hard X-ray diffraction and microtomography experiments were performed to quantify LPO, weight proportions, and three-dimensional SPO of constituent minerals and pores. Our preliminary results show that the degree of LPO and total amount of clays are highest in Qu3 (3.3-6.5 m.r.d and 74vol%), moderately high in N1 (2.4-5.6 m.r.d. and 70vol%), and lowest in L1905 (2.3-2.5 m.r.d. and 42vol%). In addition, porosity in Qu3 is as low as 2% while it is up to 6% in L1605 and 8% in N1, respectively. Based on this information and single crystal elastic properties of mineral components, we apply a self-consistent averaging method to calculate macroscopic elastic properties and corresponding seismic velocities for different shales. The elastic model is then compared with measured acoustic velocities on the same samples. The P-wave velocities measured from Qu3 (4.1-5.3 km/s, 26.3%Ani.) are faster than those obtained from L1905 (3.9-4.7 km/s, 18.6%Ani.) and N1 (3.6-4.3 km/s, 17.7%Ani.). By making adjustments for pore structure (aspect ratio) and single crystal elastic properties of clay minerals, a good agreement between our calculation and the ultrasonic measurement is obtained.

Self-consistent modeling of radio-frequency plasma generation in stellarators

Energy Technology Data Exchange (ETDEWEB)

Moiseenko, V. E., E-mail: moiseenk@ipp.kharkov.ua; Stadnik, Yu. S., E-mail: stadnikys@kipt.kharkov.ua [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine); Lysoivan, A. I., E-mail: a.lyssoivan@fz-juelich.de [Royal Military Academy, EURATOM-Belgian State Association, Laboratory for Plasma Physics (Belgium); Korovin, V. B. [National Academy of Sciences of Ukraine, National Science Center Kharkov Institute of Physics and Technology (Ukraine)

2013-11-15

A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.

Self-consistent descriptions of vector mesons in hot matter reexamined

International Nuclear Information System (INIS)

Riek, Felix; Knoll, Joern

2010-01-01

Technical concepts are presented that improve the self-consistent treatment of vector mesons in a hot and dense medium. First applications concern an interacting gas of pions and ρ mesons. As an extension of earlier studies, we thereby include random-phase-approximation-type vertex corrections and further use dispersion relations to calculate the real part of the vector-meson self-energy. An improved projection method preserves the four transversality of the vector-meson polarization tensor throughout the self-consistent calculations, thereby keeping the scheme void of kinematical singularities.

Self-consistent ECCD calculations with bootstrap current

International Nuclear Information System (INIS)

Decker, J.; Bers, A.; Ram, A. K; Peysson, Y.

2003-01-01

To achieve high performance, steady-state operation in tokamaks, it is increasingly important to find the appropriate means for modifying and sustaining the pressure and magnetic shear profiles in the plasma. In such advanced scenarios, especially in the vicinity of internal transport barrier, RF induced currents have to be calculated self-consistently with the bootstrap current, thus taking into account possible synergistic effects resulting from the momentum space distortion of the electron distribution function f e . Since RF waves can cause the distribution of electrons to become non-Maxwellian, the associated changes in parallel diffusion of momentum between trapped and passing particles can be expected to modify the bootstrap current fraction; conversely, the bootstrap current distribution function can enhance the current driven by RF waves. For this purpose, a new, fast and fully implicit solver has been recently developed to carry out computations including new and detailed evaluations of the interactions between bootstrap current (BC) and Electron Cyclotron current drive (ECCD). Moreover, Ohkawa current drive (OKCD) appears to be an efficient method for driving current when the fraction of trapped particles is large. OKCD in the presence of BC is also investigated. Here, results are illustrated around projected tokamak parameters in high performance scenarios of AlcatorC-MOD. It is shown that by increasing n // , the EC wave penetration into the bulk of the electron distribution is greater, and since the resonance extends up to high p // values, this situation is the usual ECCD based on the Fisch-Boozer mechanism concerning passing particles. However, because of the close vicinity of the trapped boundary at r/a=0.7, this process is counterbalanced by the Ohkawa effect, possibly leading to a negative net current. Therefore, by injecting the EC wave in the opposite toroidal direction (n // RF by OKCD may be 70% larger than that of ECCD, with a choice of EC

Nonstatic, self-consistent πN t matrix in nuclear matter

International Nuclear Information System (INIS)

Van Orden, J.W.

1984-01-01

In a recent paper, a calculation of the self-consistent πN t matrix in nuclear matter was presented. In this calculation the driving term of the self-consistent equation was chosen to be a static approximation to the free πN t matrix. In the present work, the earlier calculation is extended by using a nonstatic, fully-off-shell free πN t matrix as a starting point. Right-hand pole and cut contributions to the P-wave πN amplitudes are derived using a Low expansion and include effects due to recoil of the interacting πN system as well as the transformation from the πN c.m. frame to the nuclear rest frame. The self-consistent t-matrix equation is rewritten as two integral equations which modify the pole and cut contributions to the t matrix separately. The self-consistent πN t matrix is calculated in nuclear matter and a nonlocal optical potential is constructed from it. The resonant contribution to the optical potential is found to be broadened by 20% to 50% depending on pion momentum and is shifted upward in energy by approximately 10 MeV in comparison to the first-order optical potential. Modifications to the nucleon pole contribution are found to be negligible

Self consistent solution of the tJ model in the overdoped regime

Science.gov (United States)

Shastry, B. Sriram; Hansen, Daniel

2013-03-01

Detailed results from a recent microscopic theory of extremely correlated Fermi liquids, applied to the t-J model in two dimensions, are presented. The theory is to second order in a parameter λ, and is valid in the overdoped regime of the tJ model. The solution reported here is from Ref, where relevant equations given in Ref are self consistently solved for the square lattice. Thermodynamic variables and the resistivity are displayed at various densities and T for two sets of band parameters. The momentum distribution function and the renormalized electronic dispersion, its width and asymmetry are reported along principal directions of the zone. The optical conductivity is calculated. The electronic spectral function A (k , ω) probed in ARPES, is detailed with different elastic scattering parameters to account for the distinction between LASER and synchrotron ARPES. A high (binding) energy waterfall feature, sensitively dependent on the band hopping parameter t' is noted. This work was supported by DOE under Grant No. FG02-06ER46319.

Approximate self-consistent potentials for density-functional-theory exchange-correlation functionals

International Nuclear Information System (INIS)

Cafiero, Mauricio; Gonzalez, Carlos

2005-01-01

We show that potentials for exchange-correlation functionals within the Kohn-Sham density-functional-theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the Perdew-Kurth-Zupan-Blaha (PKZB) meta-generalized-gradient-approximation (meta-GGA) exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials

Self-consistent modeling of plasma response to impurity spreading from intense localized source

International Nuclear Information System (INIS)

Koltunov, Mikhail

2012-07-01

Non-hydrogen impurities unavoidably exist in hot plasmas of present fusion devices. They enter it intrinsically, due to plasma interaction with the wall of vacuum vessel, as well as are seeded for various purposes deliberately. Normally, the spots where injected particles enter the plasma are much smaller than its total surface. Under such conditions one has to expect a significant modification of local plasma parameters through various physical mechanisms, which, in turn, affect the impurity spreading. Self-consistent modeling of interaction between impurity and plasma is, therefore, not possible with linear approaches. A model based on the fluid description of electrons, main and impurity ions, and taking into account the plasma quasi-neutrality, Coulomb collisions of background and impurity charged particles, radiation losses, particle transport to bounding surfaces, is elaborated in this work. To describe the impurity spreading and the plasma response self-consistently, fluid equations for the particle, momentum and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solution in principal details: the magnitudes of plasma density and plasma temperatures in the regions of impurity localization and the spatial scales of these regions. The results of calculations for plasma conditions typical in tokamak experiments with impurity injection are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures is proposed.

Self-consistent Non-LTE Model of Infrared Molecular Emissions and Oxygen Dayglows in the Mesosphere and Lower Thermosphere

Science.gov (United States)

Feofilov, Artem G.; Yankovsky, Valentine A.; Pesnell, William D.; Kutepov, Alexander A.; Goldberg, Richard A.; Mauilova, Rada O.

2007-01-01

We present the new version of the ALI-ARMS (for Accelerated Lambda Iterations for Atmospheric Radiation and Molecular Spectra) model. The model allows simultaneous self-consistent calculating the non-LTE populations of the electronic-vibrational levels of the O3 and O2 photolysis products and vibrational level populations of CO2, N2,O2, O3, H2O, CO and other molecules with detailed accounting for the variety of the electronic-vibrational, vibrational-vibrational and vibrational-translational energy exchange processes. The model was used as the reference one for modeling the O2 dayglows and infrared molecular emissions for self-consistent diagnostics of the multi-channel space observations of MLT in the SABER experiment It also allows reevaluating the thermalization efficiency of the absorbed solar ultraviolet energy and infrared radiative cooling/heating of MLT by detailed accounting of the electronic-vibrational relaxation of excited photolysis products via the complex chain of collisional energy conversion processes down to the vibrational energy of optically active trace gas molecules.

Self-consistent assessment of Englert-Schwinger model on atomic properties

Science.gov (United States)

Lehtomäki, Jouko; Lopez-Acevedo, Olga

2017-12-01

Our manuscript investigates a self-consistent solution of the statistical atom model proposed by Berthold-Georg Englert and Julian Schwinger (the ES model) and benchmarks it against atomic Kohn-Sham and two orbital-free models of the Thomas-Fermi-Dirac (TFD)-λvW family. Results show that the ES model generally offers the same accuracy as the well-known TFD-1/5 vW model; however, the ES model corrects the failure in the Pauli potential near-nucleus region. We also point to the inability of describing low-Z atoms as the foremost concern in improving the present model.

Calculation of Self-consistent Radial Electric Field in Presence of Convective Electron Transport in a Stellarator

International Nuclear Information System (INIS)

Kernbichler, W.; Heyn, M.F.; Kasilov, S.V.

2003-01-01

Convective transport of supra-thermal electrons can play a significant role in the energy balance of stellarators in case of high power electron cyclotron heating. Here, together with neoclassical thermal particle fluxes also the supra-thermal electron flux should be taken into account in the flux ambipolarity condition, which defines the self-consistent radial electric field. Since neoclassical particle fluxes are non-linear functions of the radial electric field, one needs an iterative procedure to solve the ambipolarity condition, where the supra-thermal electron flux has to be calculated for each iteration. A conventional Monte-Carlo method used earlier for evaluation of supra-thermal electron fluxes is rather slow for performing the iterations in reasonable computer time. In the present report, the Stochastic Mapping Technique (SMT), which is more effective than the conventional Monte Carlo method, is used instead. Here, the problem with a local monoenergetic supra-thermal particle source is considered and the effect of supra-thermal electron fluxes on both, the self-consistent radial electric field and the formation of different roots of the ambipolarity condition are studied

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

Science.gov (United States)

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.

Self-Consistant Numerical Modeling of E-Cloud Driven Instability of a Bunch Train in the CERN SPS

International Nuclear Information System (INIS)

Vay, J.-L.; Furman, M.A.; Secondo, R.; Venturini, M.; Fox, J.D.; Rivetta, C.H.

2010-01-01

The simulation package WARP-POSINST was recently upgraded for handling multiple bunches and modeling concurrently the electron cloud buildup and its effect on the beam, allowing for direct self-consistent simulation of bunch trains generating, and interacting with, electron clouds. We have used the WARP-POSINST package on massively parallel supercomputers to study the growth rate and frequency patterns in space-time of the electron cloud driven transverse instability for a proton bunch train in the CERN SPS accelerator. Results suggest that a positive feedback mechanism exists between the electron buildup and the e-cloud driven transverse instability, leading to a net increase in predicted electron density. Comparisons to selected experimental data are also given. Electron clouds have been shown to trigger fast growing instabilities on proton beams circulating in the SPS and other accelerators. So far, simulations of electron cloud buildup and their effects on beam dynamics have been performed separately. This is a consequence of the large computational cost of the combined calculation due to large space and time scale disparities between the two processes. We have presented the latest improvements of the simulation package WARP-POSINST for the simulation of self-consistent ecloud effects, including mesh refinement, and generation of electrons from gas ionization and impact at the pipe walls. We also presented simulations of two consecutive bunches interacting with electrons clouds in the SPS, which included generation of secondary electrons. The distribution of electrons in front of the first beam was initialized from a dump taken from a preceding buildup calculation using the POSINST code. In this paper, we present an extension of this work where one full batch of 72 bunches is simulated in the SPS, including the entire buildup calculation and the self-consistent interaction between the bunches and the electrons. Comparisons to experimental data are also given.

Self-consistency and coherent effects in nonlinear resonances

International Nuclear Information System (INIS)

Hofmann, I.; Franchetti, G.; Qiang, J.; Ryne, R. D.

2003-01-01

The influence of space charge on emittance growth is studied in simulations of a coasting beam exposed to a strong octupolar perturbation in an otherwise linear lattice, and under stationary parameters. We explore the importance of self-consistency by comparing results with a non-self-consistent model, where the space charge electric field is kept 'frozen-in' to its initial values. For Gaussian distribution functions we find that the 'frozen-in' model results in a good approximation of the self-consistent model, hence coherent response is practically absent and the emittance growth is self-limiting due to space charge de-tuning. For KV or waterbag distributions, instead, strong coherent response is found, which we explain in terms of absence of Landau damping

Self-consistent radial sheath

International Nuclear Information System (INIS)

Hazeltine, R.D.

1988-12-01

The boundary layer arising in the radial vicinity of a tokamak limiter is examined, with special reference to the TEXT tokamak. It is shown that sheath structure depends upon the self-consistent effects of ion guiding-center orbit modification, as well as the radial variation of E /times/ B-induced toroidal rotation. Reasonable agreement with experiment is obtained from an idealized model which, however simplified, preserves such self-consistent effects. It is argued that the radial sheath, which occurs whenever confining magnetic field-lines lie in the plasma boundary surface, is an object of some intrinsic interest. It differs from the more familiar axial sheath because magnetized charges respond very differently to parallel and perpendicular electric fields. 11 refs., 1 fig

A self-consistent spin-diffusion model for micromagnetics

KAUST Repository

Abert, Claas; Ruggeri, Michele; Bruckner, Florian; Vogler, Christoph; Manchon, Aurelien; Praetorius, Dirk; Suess, Dieter

2016-01-01

We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

A self-consistent spin-diffusion model for micromagnetics

KAUST Repository

Abert, Claas

2016-12-17

We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the electric potential in a self-consistent fashion. This treatment allows for an accurate description of magnetization dependent resistance changes. Moreover, the presented algorithm describes both spin accumulation due to smooth magnetization transitions and due to material interfaces as in multilayer structures. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. In a second experiment, the resistivity of a magnetic multilayer structure in dependence of the tilting angle of the magnetization in the different layers is investigated. Both examples show good agreement with reference simulations and experiments respectively.

Modeling of LH current drive in self-consistent elongated tokamak MHD equilibria

International Nuclear Information System (INIS)

Blackfield, D.T.; Devoto, R.S.; Fenstermacher, M.E.; Bonoli, P.T.; Porkolab, M.; Yugo, J.

1989-01-01

Calculations of non-inductive current drive typically have been used with model MHD equilibria which are independently generated from an assumed toroidal current profile or from a fit to an experiment. Such a method can lead to serious errors since the driven current can dramatically alter the equilibrium and changes in the equilibrium B-fields can dramatically alter the current drive. The latter effect is quite pronounced in LH current drive where the ray trajectories are sensitive to the local values of the magnetic shear and the density gradient. In order to overcome these problems, we have modified a LH simulation code to accommodate elongated plasmas with numerically generated equilibria. The new LH module has been added to the ACCOME code which solves for current drive by neutral beams, electric fields, and bootstrap effects in a self-consistent 2-D equilibrium. We briefly describe the model in the next section and then present results of a study of LH current drive in ITER. 2 refs., 6 figs., 2 tabs

Fast, kinetically self-consistent simulation of RF modulated plasma boundary sheaths

International Nuclear Information System (INIS)

Shihab, Mohammed; Ziegler, Dennis; Brinkmann, Ralf Peter

2012-01-01

A mathematical model is presented which enables the efficient, kinetically self-consistent simulation of RF modulated plasma boundary sheaths in all technically relevant discharge regimes. It is defined on a one-dimensional geometry where a Cartesian x-axis points from the electrode or wall at x E ≡ 0 towards the plasma bulk. An arbitrary endpoint x B is chosen ‘deep in the bulk’. The model consists of a set of kinetic equations for the ions, Boltzmann's relation for the electrons and Poisson's equation for the electrical field. Boundary conditions specify the ion flux at x B and a periodically—not necessarily harmonically—modulated sheath voltage V(t) or sheath charge Q(t). The equations are solved in a statistical sense. However, it is not the well-known particle-in-cell (PIC) scheme that is employed, but an alternative iterative algorithm termed ensemble-in-spacetime (EST). The basis of the scheme is a discretization of the spacetime, the product of the domain [x E , x B ] and the RF period [0, T]. Three modules are called in a sequence. A Monte Carlo module calculates the trajectories of a large set of ions from their start at x B until they reach the electrode at x E , utilizing the potential values on the nodes of the spatio-temporal grid. A harmonic analysis module reconstructs the Fourier modes n im (x) of the ion density n i (x, t) from the calculated trajectories. A field module finally solves the Boltzmann-Poisson equation with the calculated ion densities to generate an updated set of potential values for the spatio-temporal grid. The iteration is started with the potential values of a self-consistent fluid model and terminates when the updates become sufficiently small, i.e. when self-consistency is achieved. A subsequent post-processing determines important quantities, in particular the phase-resolved and phase-averaged values of the ion energy and angular distributions and the total energy flux at the electrode. A drastic reduction of the

The self-consistent calculation of the edge states in bilayer quantum Hall bar

International Nuclear Information System (INIS)

Kavruk, A E; Orzturk, T; Orzturk, A; Atav, U; Yuksel, H

2011-01-01

In this study, we present the spatial distributions of the edge channels for each layer in bilayer quantum Hall bar geometry for a wide range of applied magnetic fields. For this purpose, we employ a self-consistent Thomas-Fermi-Poisson approach to obtain the electron density distributions and related screened potential distributions. In order to have a more realistic description of the system we solve three dimensional Poisson equation numerically in each iteration step to obtain self consistency in the Thomas-Fermi-Poisson approach instead of employing a 'frozen gate' approximation.

Self-consistent Green’s-function technique for surfaces and interfaces

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Rosengaard, N. M.

1991-01-01

We have implemented an efficient self-consistent Green’s-function technique for calculating ground-state properties of surfaces and interfaces, based on the linear-muffin-tin-orbitals method within the tight-binding representation. In this approach the interlayer interaction is extremely short...... ranged, and only a few layers close to the interface need be treated self-consistently via a Dyson equation. For semi-infinite jellium, the technique gives work functions and surface energies that are in excellent agreement with earlier calculations. For the bcc(110) surface of the alkali metals, we find...

A self-consistent upward leader propagation model

International Nuclear Information System (INIS)

Becerra, Marley; Cooray, Vernon

2006-01-01

The knowledge of the initiation and propagation of an upward moving connecting leader in the presence of a downward moving lightning stepped leader is a must in the determination of the lateral attraction distance of a lightning flash by any grounded structure. Even though different models that simulate this phenomenon are available in the literature, they do not take into account the latest developments in the physics of leader discharges. The leader model proposed here simulates the advancement of positive upward leaders by appealing to the presently understood physics of that process. The model properly simulates the upward continuous progression of the positive connecting leaders from its inception to the final connection with the downward stepped leader (final jump). Thus, the main physical properties of upward leaders, namely the charge per unit length, the injected current, the channel gradient and the leader velocity are self-consistently obtained. The obtained results are compared with an altitude triggered lightning experiment and there is good agreement between the model predictions and the measured leader current and the experimentally inferred spatial and temporal location of the final jump. It is also found that the usual assumption of constant charge per unit length, based on laboratory experiments, is not valid for lightning upward connecting leaders

Self-consistent neutral point current and fields from single particle dynamics

International Nuclear Information System (INIS)

Martin, R.F. Jr.

1988-01-01

In order to begin to build a global model of the magnetotail-auroral region interaction, it is of interest to understand the role of neutral points as potential centers of particle energization in the tail. In this paper, the single particle current is calculated near a magnetic neutral point with magnetotail properties. This is balanced with the Ampere's law current producing the magnetic field to obtain the self-consistent electric field for the problem. Also calculated is the current-electric field relationship and, in the regime where this relation is linear, an effective conductivity. Results for these macroscopic quantities are surprisingly similar to the values calculated for a constant normal field current sheet geometry. Application to magnetotail modeling is discussed. 11 references

Covariant density functional theory for decay of deformed proton emitters: A self-consistent approach

Directory of Open Access Journals (Sweden)

L.S. Ferreira

2016-02-01

Full Text Available Proton radioactivity from deformed nuclei is described for the first time by a self-consistent calculation based on covariant relativistic density functionals derived from meson exchange and point coupling models. The calculation provides an important new test to these interactions at the limits of stability, since the mixing of different angular momenta in the single particle wave functions is probed.

Self-consistency of a heterogeneous continuum porous medium representation of a fractured medium

International Nuclear Information System (INIS)

Hoch, A.R.; Jackson, C.P.; Todman, S.

1998-01-01

For many of the rocks that are, or have been, under investigation as potential host rocks for a radioactive waste repository, groundwater flow is considered to take place predominantly through discontinuities such as fractures. Although models of networks of discrete features (DFN models) would be the most realistic models for such rocks, calculations on large length scales would not be computationally practicable. A possible approach would be to use heterogeneous continuum porous-medium (CPM) models in which each block has an effective permeability appropriate to represent the network of features within the block. In order to build confidence in this approach, it is necessary to demonstrate that the approach is self-consistent, in the sense that if the effective permeability on a large length scale is derived using the CPM model, the result is close to the value derived directly from the underlying network model. It is also desirable to demonstrate self-consistency for the use of stochastic heterogeneous CPM models that are built as follows. The correlation structure of the effective permeability on the scale of the blocks is inferred by analysis of the effective permeabilities obtained from the underlying DFN model. Then realizations of the effective permeability within the domain of interest are generated on the basis of the correlation structure, rather than being obtained directly from the underlying DFN model. A study of self-consistency is presented for two very different underlying DFN models: one based on the properties of the Borrowdale Volcanic Group at Sellafield, and one based on the properties of the granite at Aespoe in Sweden. It is shown that, in both cases, the use of heterogeneous CPM models based directly on the DFN model is self-consistent, provided that care is taken in the evaluation of the effective permeability for the DFN models. It is also shown that the use of stochastic heterogeneous CPM models based on the correlation structure of the

Self-consistent approach for neutral community models with speciation

Science.gov (United States)

Haegeman, Bart; Etienne, Rampal S.

2010-03-01

Hubbell’s neutral model provides a rich theoretical framework to study ecological communities. By incorporating both ecological and evolutionary time scales, it allows us to investigate how communities are shaped by speciation processes. The speciation model in the basic neutral model is particularly simple, describing speciation as a point-mutation event in a birth of a single individual. The stationary species abundance distribution of the basic model, which can be solved exactly, fits empirical data of distributions of species’ abundances surprisingly well. More realistic speciation models have been proposed such as the random-fission model in which new species appear by splitting up existing species. However, no analytical solution is available for these models, impeding quantitative comparison with data. Here, we present a self-consistent approximation method for neutral community models with various speciation modes, including random fission. We derive explicit formulas for the stationary species abundance distribution, which agree very well with simulations. We expect that our approximation method will be useful to study other speciation processes in neutral community models as well.

Self-consistent theory of finite Fermi systems and radii of nuclei

International Nuclear Information System (INIS)

Saperstein, E. E.; Tolokonnikov, S. V.

2011-01-01

Present-day self-consistent approaches in nuclear theory were analyzed from the point of view of describing distributions of nuclear densities. The generalized method of the energy density functional due to Fayans and his coauthors (this is the most successful version of the self-consistent theory of finite Fermi systems) was the first among the approaches under comparison. The second was the most successful version of the Skyrme-Hartree-Fock method with the HFB-17 functional due to Goriely and his coauthors. Charge radii of spherical nuclei were analyzed in detail. Several isotopic chains of deformed nuclei were also considered. Charge-density distributions ρ ch (r) were calculated for several spherical nuclei. They were compared with model-independent data extracted from an analysis of elastic electron scattering on nuclei.

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

Science.gov (United States)

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.

Self-consistent modelling of X-ray photoelectron spectra from air-exposed polycrystalline TiN thin films

Energy Technology Data Exchange (ETDEWEB)

Greczynski, G., E-mail: grzgr@ifm.liu.se; Hultman, L.

2016-11-30

Highlights: • We present first self-consistent model of TiN core level spectra with a cross-peak qualitative and quantitative agreement. • Model is tested for a series of TiN thin films oxidized to different extent by varying the venting temperature. • Conventional deconvolution process relies on reference binding energies that typically show large spread introducing ambiguity. • By imposing requirement of quantitative cross-peak self-consistency reliability of extracted chemical information is enhanced. • We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling. - Abstract: We present first self-consistent modelling of x-ray photoelectron spectroscopy (XPS) Ti 2p, N 1s, O 1s, and C 1s core level spectra with a cross-peak quantitative agreement for a series of TiN thin films grown by dc magnetron sputtering and oxidized to different extent by varying the venting temperature T{sub v} of the vacuum chamber before removing the deposited samples. So-obtained film series constitute a model case for XPS application studies, where certain degree of atmosphere exposure during sample transfer to the XPS instrument is unavoidable. The challenge is to extract information about surface chemistry without invoking destructive pre-cleaning with noble gas ions. All TiN surfaces are thus analyzed in the as-received state by XPS using monochromatic Al Kα radiation (hν = 1486.6 eV). Details of line shapes and relative peak areas obtained from deconvolution of the reference Ti 2p and N 1 s spectra representative of a native TiN surface serve as an input to model complex core level signals from air-exposed surfaces, where contributions from oxides and oxynitrides make the task very challenging considering the influence of the whole deposition process at hand. The essential part of the presented approach is that the deconvolution process is not only guided by the comparison to the reference binding energy values that often show

Total energy calculation of perovskite, BaTiO3, by self-consistent

Indian Academy of Sciences (India)

Unknown

rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. ... share the paraelectric simple-cubic perovskite structure .... of neighbouring ions. In order to find the ground state, we solve the variation problem, minimizing Etot with respect to the coefficients, .*,λµ ic. The final equation is.

Three-dimensional self-consistent radiation transport model for the fluid simulation of plasma display panel cell

International Nuclear Information System (INIS)

Kim, H.C.; Yang, S.S.; Lee, J.K.

2003-01-01

In plasma display panels (PDPs), the resonance radiation trapping is one of the important processes. In order to incorporate this effect in a PDP cell, a three-dimensional radiation transport model is self-consistently coupled with a fluid simulation. This model is compared with the conventional trapping factor method in gas mixtures of neon and xenon. It shows the differences in the time evolutions of spatial profile and the total number of resonant excited states, especially in the afterglow. The generation rates of UV light are also compared for the two methods. The visible photon flux reaching the output window from the phosphor layers as well as the total UV photon flux arriving at the phosphor layer from the plasma region are calculated for resonant and nonresonant excited species. From these calculations, the time-averaged spatial profiles of the UV flux on the phosphor layers and the visible photon flux through the output window are obtained. Finally, the diagram of the energy efficiency and the contribution of each UV light are shown

Applicability of self-consistent mean-field theory

International Nuclear Information System (INIS)

Guo Lu; Sakata, Fumihiko; Zhao Enguang

2005-01-01

Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized in the level repulsive region. The derived condition states that an iterative calculation of the CHF equation does not converge when the quantum fluctuations coming from two-body residual interaction and quadrupole deformation become larger than a single-particle energy difference between two avoided crossing orbits. By means of numerical calculation, it is shown that the analytic condition works well for a realistic case

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing

International Nuclear Information System (INIS)

Zhu Chaoyuan; Jasper, Ahren W.; Truhlar, Donald G.

2004-01-01

A semiclassical trajectory method, called the self-consistent decay of mixing (SCDM) method, is presented for the treatment of electronically nonadiabatic dynamics. The SCDM method is a modification of the semiclassical Ehrenfest (SE) method (also called the semiclassical time-dependent self-consistent-field method) that solves the problem of unphysical mixed final states by including decay-of-mixing terms in the equations for the evolution of the electronic state populations. These terms generate a force, called the decoherent force (or dephasing force), that drives the electronic component of each trajectory toward a pure state. Results for several mixed quantum-classical methods, in particular the SCDM, SE, and natural-decay-of-mixing methods and several trajectory surface hopping methods, are compared to the results of accurate quantum mechanical calculations for 12 cases involving five different fully dimensional triatomic model systems. The SCDM method is found to be the most accurate of the methods tested. The method should be useful for the simulation of photochemical reactions

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

Science.gov (United States)

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.

Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

DEFF Research Database (Denmark)

Zecevic, Miroslav; Pantleon, Wolfgang; Lebensohn, Ricardo A.

2017-01-01

In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. This paper is concerned with the time integration and subsequent use......, we calculate intragranular misorientations in face-centered cubic polycrystals deformed in tension and plane-strain compression. These predictions are tested by comparison with corresponding experiments for polycrystalline copper and aluminum, respectively, and with full-field calculations....... It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. The proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more...

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

Science.gov (United States)

Monari, Antonio; Rivail, Jean-Louis; Assfeld, Xavier

2013-02-19

Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system. Researchers take into account the influence of the surroundings by embedding this quantum computation into a calculation of the whole system described at the molecular mechanical level, a strategy known as the mixed quantum mechanics/molecular mechanics (QM/MM) approach. The accuracy of this embedding varies according to the types of interactions included, whether they are purely mechanical or classically electrostatic. This embedding can also introduce the induced polarization of the surroundings. The difficulty in QM/MM calculations comes from the splitting of the system into two parts, which requires severing the chemical bonds that link the quantum mechanical subsystem to the classical subsystem. Typically, researchers replace the quantoclassical atoms, those at the boundary between the subsystems, with a monovalent link atom. For example, researchers might add a hydrogen atom when a C-C bond is cut. This Account describes another approach, the Local Self Consistent Field (LSCF), which was developed in our laboratory. LSCF links the quantum mechanical portion of the molecule to the classical portion using a strictly localized bond orbital extracted from a small model molecule for each bond. In this scenario, the quantoclassical atom has an apparent nuclear charge of +1. To achieve correct bond lengths and force constants, we must take into account the inner shell of

Efficient self-consistency for magnetic tight binding

Science.gov (United States)

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

Branch-based model for the diameters of the pulmonary airways: accounting for departures from self-consistency and registration errors.

Science.gov (United States)

Neradilek, Moni B; Polissar, Nayak L; Einstein, Daniel R; Glenny, Robb W; Minard, Kevin R; Carson, James P; Jiao, Xiangmin; Jacob, Richard E; Cox, Timothy C; Postlethwait, Edward M; Corley, Richard A

2012-06-01

We examine a previously published branch-based approach for modeling airway diameters that is predicated on the assumption of self-consistency across all levels of the tree. We mathematically formulate this assumption, propose a method to test it and develop a more general model to be used when the assumption is violated. We discuss the effect of measurement error on the estimated models and propose methods that take account of error. The methods are illustrated on data from MRI and CT images of silicone casts of two rats, two normal monkeys, and one ozone-exposed monkey. Our results showed substantial departures from self-consistency in all five subjects. When departures from self-consistency exist, we do not recommend using the self-consistency model, even as an approximation, as we have shown that it may likely lead to an incorrect representation of the diameter geometry. The new variance model can be used instead. Measurement error has an important impact on the estimated morphometry models and needs to be addressed in the analysis. Copyright © 2012 Wiley Periodicals, Inc.

Alfven-wave particle interaction in finite-dimensional self-consistent field model

International Nuclear Information System (INIS)

Padhye, N.; Horton, W.

1998-01-01

A low-dimensional Hamiltonian model is derived for the acceleration of ions in finite amplitude Alfven waves in a finite pressure plasma sheet. The reduced low-dimensional wave-particle Hamiltonian is useful for describing the reaction of the accelerated ions on the wave amplitudes and phases through the self-consistent fields within the envelope approximation. As an example, the authors show for a single Alfven wave in the central plasma sheet of the Earth's geotail, modeled by the linear pinch geometry called the Harris sheet, the time variation of the wave amplitude during the acceleration of fast protons

Bosons system with finite repulsive interaction: self-consistent field method

International Nuclear Information System (INIS)

Renatino, M.M.B.

1983-01-01

Some static properties of a boson system (T = zero degree Kelvin), under the action of a repulsive potential are studied. For the repulsive potential, a model was adopted consisting of a region where it is constant (r c ), and a decay as 1/r (r > r c ). The self-consistent field approximation used takes into account short range correlations through a local field corrections, which leads to an effective field. The static structure factor S(q-vector) and the effective potential ψ(q-vector) are obtained through a self-consistent calculation. The pair-correlation function g(r-vector) and the energy of the collective excitations E(q-vector) are also obtained, from the structure factor. The density of the system and the parameters of the repulsive potential, that is, its height and the size of the constant region were used as variables for the problem. The results obtained for S(q-vector), g(r-vector) and E(q-vector) for a fixed ratio r o /r c and a variable λ, indicates the raising of a system structure, which is more noticeable when the potential became more repulsive. (author)

Self-consistent determination of quasiparticle properties in nuclear matter

International Nuclear Information System (INIS)

Oset, E.; Palanques-Mestre, A.

1981-01-01

The self-energy of nuclear matter is calculated by directing the attention to the energy and momentum dependent pieces which determine the quasiparticle properties. A microscopic approach is followed which starts from the boson exchange picture for the NN interaction, then the π-and p-mesons are shown to play a major role in the nucleon renormalization. The calculation is done self-consistently and the effective mass and pole strength determined as a function of the nuclear density and momentum. Particular emphasis is put on the non-static character of the interaction and its consequences. Finally a comparison is made with other calculations and with experimental results. The consequences of the nucleon renormalization in pion condensation are also examined with the result that the critical density is pushed up appreciably. (orig.)

A self-consistent model for thermodynamics of multicomponent solid solutions

International Nuclear Information System (INIS)

Svoboda, J.; Fischer, F.D.

2016-01-01

The self-consistent concept recently published in this journal (108, 27–30, 2015) is extended from a binary to a multicomponent system. This is possible by exploiting the trapping concept as basis for including the interaction of atoms in terms of pairs (e.g. A–A, B–B, C–C…) and couples (e.g. A–B, B–C, …) in a multicomponent system with A as solvent and B, C, … as dilute solutes. The model results in a formulation of Gibbs-energy, which can be minimized. Examples show that the couple and pair formation may influence the equilibrium Gibbs energy markedly.

Self-consistent tight-binding model of B and N doping in graphene

DEFF Research Database (Denmark)

Pedersen, Thomas Garm; Pedersen, Jesper Goor

2013-01-01

. The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

Overlap function and Regge cut in a self-consistent multi-Regge model

International Nuclear Information System (INIS)

Banerjee, H.; Mallik, S.

1977-01-01

A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below

Overlap function and Regge cut in a self-consistent multi-Regge model

Energy Technology Data Exchange (ETDEWEB)

Banerjee, H [Saha Inst. of Nuclear Physics, Calcutta (India); Mallik, S [Bern Univ. (Switzerland). Inst. fuer Theoretische Physik

1977-04-21

A self-consistent multi-Regge model with unit intercept for the input trajectory is presented. Violation of unitarity is avoided in the model by assuming the vanishing of the pomeron-pomeron-hadron vertex, as the mass of either pomeron tends to zero. The model yields an output Regge pole in the inelastic overlap function which for t>0 lies on the r.h.s. of the moving branch point in the complex J-plane, but for t<0 moves to unphysical sheets. The leading Regge-cut contribution to the forward diffraction amplitude can be negative, so that the total cross section predicted by the model attains a limiting value from below.

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

Science.gov (United States)

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.

A self-consistent mean field theory for diffusion in alloys

International Nuclear Information System (INIS)

Nastar, M.; Barbe, V.

2007-01-01

Starting from a microscopic model of the atomic transport via vacancies and interstitials in alloys, a self-consistent mean field (SCMF) kinetic theory yields the phenomenological coefficients L ij . In this theory, kinetic correlations are accounted for through a set of effective interactions within a non-equilibrium distribution function of the system. The introduction of a master equation describing the evolution with time of the distribution function and its moments leads to general self-consistent kinetic equations. The L ij of a face centered cubic alloy are calculated using the kinetic equations of Nastar (M. Nastar, Philos. Mag., 2005, 85, 3767, ref. 1) derived from a microscopic broken bond model of the vacancy jump frequency. A first approximation leads to an analytical expression of the L ij and a second approximation to a better agreement with the Monte Carlo simulations. A change of sign of the L ij is studied as a function of the microscopic parameters of the jump frequency. The L ij of a cubic centered alloy obtained for the complex diffusion mechanism of the dumbbell configuration of the interstitial are used to study the effect of an on-site rotation of the dumbbell on the transport. (authors)

Importance of self-consistency in relativistic continuum random-phase approximation calculations

International Nuclear Information System (INIS)

Yang Ding; Cao Ligang; Tian Yuan; Ma Zhongyu

2010-01-01

A fully consistent relativistic continuum random phase approximation (RCRPA) is constructed, where the contribution of the continuum spectrum to nuclear excitations is treated exactly by the single-particle Green's function technique. The full consistency of the calculations is achieved that the same effective Lagrangian is adopted for the ground state and the excited states. The negative energy states in the Dirac sea are also included in the single-particle Green's function in the no-sea approximation. The currents from the vector meson and photon exchanges and the Coulomb interaction in RCRPA are treated exactly. The spin-orbit interaction is included naturally in the relativistic frame. Numerical results of the RCRPA are checked with the constrained relativistic mean-field theory. We study the effects of the inconsistency, particularly the currents and Coulomb interaction in various collective multipole excitations.

Self-consistent gravitational self-force

International Nuclear Information System (INIS)

Pound, Adam

2010-01-01

I review the problem of motion for small bodies in general relativity, with an emphasis on developing a self-consistent treatment of the gravitational self-force. An analysis of the various derivations extant in the literature leads me to formulate an asymptotic expansion in which the metric is expanded while a representative worldline is held fixed. I discuss the utility of this expansion for both exact point particles and asymptotically small bodies, contrasting it with a regular expansion in which both the metric and the worldline are expanded. Based on these preliminary analyses, I present a general method of deriving self-consistent equations of motion for arbitrarily structured (sufficiently compact) small bodies. My method utilizes two expansions: an inner expansion that keeps the size of the body fixed, and an outer expansion that lets the body shrink while holding its worldline fixed. By imposing the Lorenz gauge, I express the global solution to the Einstein equation in the outer expansion in terms of an integral over a worldtube of small radius surrounding the body. Appropriate boundary data on the tube are determined from a local-in-space expansion in a buffer region where both the inner and outer expansions are valid. This buffer-region expansion also results in an expression for the self-force in terms of irreducible pieces of the metric perturbation on the worldline. Based on the global solution, these pieces of the perturbation can be written in terms of a tail integral over the body's past history. This approach can be applied at any order to obtain a self-consistent approximation that is valid on long time scales, both near and far from the small body. I conclude by discussing possible extensions of my method and comparing it to alternative approaches.

Self-consistent approach to the eletronic problem in disordered solids

International Nuclear Information System (INIS)

Taguena-Martinez, J.; Barrio, R.A.; Martinez, E.; Yndurain, F.

1984-01-01

It is developed a simple formalism which allows us to perform a self consistent non-parametrized calculation in a non-periodic system, by finding out the thermodynamically averaged Green's function of a cluster Bethe lattice system. (Author) [pt

Development of a self-consistent lightning NOx simulation in large-scale 3-D models

Science.gov (United States)

Luo, Chao; Wang, Yuhang; Koshak, William J.

2017-03-01

We seek to develop a self-consistent representation of lightning NOx (LNOx) simulation in a large-scale 3-D model. Lightning flash rates are parameterized functions of meteorological variables related to convection. We examine a suite of such variables and find that convective available potential energy and cloud top height give the best estimates compared to July 2010 observations from ground-based lightning observation networks. Previous models often use lightning NOx vertical profiles derived from cloud-resolving model simulations. An implicit assumption of such an approach is that the postconvection lightning NOx vertical distribution is the same for all deep convection, regardless of geographic location, time of year, or meteorological environment. Detailed observations of the lightning channel segment altitude distribution derived from the NASA Lightning Nitrogen Oxides Model can be used to obtain the LNOx emission profile. Coupling such a profile with model convective transport leads to a more self-consistent lightning distribution compared to using prescribed postconvection profiles. We find that convective redistribution appears to be a more important factor than preconvection LNOx profile selection, providing another reason for linking the strength of convective transport to LNOx distribution.

Self-consistent finite-temperature model of atom-laser coherence properties

International Nuclear Information System (INIS)

Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.

2005-01-01

We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed

Nuclear level densities with pairing and self-consistent ground-state shell effects

CERN Document Server

Arnould, M

1981-01-01

Nuclear level density calculations are performed using a model of fermions interacting via the pairing force, and a realistic single particle potential. The pairing interaction is treated within the BCS approximation with different pairing strength values. The single particle potentials are derived in the framework of an energy-density formalism which describes self-consistently the ground states of spherical nuclei. These calculations are extended to statistically deformed nuclei, whose estimated level densities include rotational band contributions. The theoretical results are compared with various experimental data. In addition, the level densities for several nuclei far from stability are compared with the predictions of a back-shifted Fermi gas model. Such a comparison emphasizes the possible danger of extrapolating to unknown nuclei classical level density formulae whose parameter values are tailored for known nuclei. (41 refs).

Self-consistent GW0 results for the electron gas: Fixed screened potential W0 within the random-phase approximation

International Nuclear Information System (INIS)

von Barth, U.; Holm, B.

1996-01-01

With the aim of properly understanding the basis for and the utility of many-body perturbation theory as applied to extended metallic systems, we have calculated the electronic self-energy of the homogeneous electron gas within the GW approximation. The calculation has been carried out in a self-consistent way; i.e., the one-electron Green function obtained from Dyson close-quote s equation is the same as that used to calculate the self-energy. The self-consistency is restricted in the sense that the screened interaction W is kept fixed and equal to that of the random-phase approximation for the gas. We have found that the final results are marginally affected by the broadening of the quasiparticles, and that their self-consistent energies are still close to their free-electron counterparts as they are in non-self-consistent calculations. The reduction in strength of the quasiparticles and the development of satellite structure (plasmons) gives, however, a markedly smaller dynamical self-energy leading to, e.g., a smaller reduction in the quasiparticle strength as compared to non-self-consistent results. The relatively bad description of plasmon structure within the non-self-consistent GW approximation is marginally improved. A first attempt at including W in the self-consistency cycle leads to an even broader and structureless satellite spectrum in disagreement with experiment. copyright 1996 The American Physical Society

Statistical mechanics of stochastic neural networks: Relationship between the self-consistent signal-to-noise analysis, Thouless-Anderson-Palmer equation, and replica symmetric calculation approaches

International Nuclear Information System (INIS)

Shiino, Masatoshi; Yamana, Michiko

2004-01-01

We study the statistical mechanical aspects of stochastic analog neural network models for associative memory with correlation type learning. We take three approaches to derive the set of the order parameter equations for investigating statistical properties of retrieval states: the self-consistent signal-to-noise analysis (SCSNA), the Thouless-Anderson-Palmer (TAP) equation, and the replica symmetric calculation. On the basis of the cavity method the SCSNA can be generalized to deal with stochastic networks. We establish the close connection between the TAP equation and the SCSNA to elucidate the relationship between the Onsager reaction term of the TAP equation and the output proportional term of the SCSNA that appear in the expressions for the local fields

Self-consistent nonlinear transmission line model of standing wave effects in a capacitive discharge

International Nuclear Information System (INIS)

Chabert, P.; Raimbault, J.L.; Rax, J.M.; Lieberman, M.A.

2004-01-01

It has been shown previously [Lieberman et al., Plasma Sources Sci. Technol. 11, 283 (2002)], using a non-self-consistent model based on solutions of Maxwell's equations, that several electromagnetic effects may compromise capacitive discharge uniformity. Among these, the standing wave effect dominates at low and moderate electron densities when the driving frequency is significantly greater than the usual 13.56 MHz. In the present work, two different global discharge models have been coupled to a transmission line model and used to obtain the self-consistent characteristics of the standing wave effect. An analytical solution for the wavelength λ was derived for the lossless case and compared to the numerical results. For typical plasma etching conditions (pressure 10-100 mTorr), a good approximation of the wavelength is λ/λ 0 ≅40 V 0 1/10 l -1/2 f -2/5 , where λ 0 is the wavelength in vacuum, V 0 is the rf voltage magnitude in volts at the discharge center, l is the electrode spacing in meters, and f the driving frequency in hertz

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

Science.gov (United States)

Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

2012-01-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development. PMID:23180899

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood.

Science.gov (United States)

Donnellan, M Brent; Kenny, David A; Trzesniewski, Kali H; Lucas, Richard E; Conger, Rand D

2012-12-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-esteem assessments, whereas state factors accounted for about 16% of the variance in repeated assessments of latent self-esteem. The stability of individual differences in self-esteem increased with age consistent with the cumulative continuity principle of personality development.

Self-consistent electron transport in collisional plasmas

International Nuclear Information System (INIS)

Mason, R.J.

1982-01-01

A self-consistent scheme has been developed to model electron transport in evolving plasmas of arbitrary classical collisionality. The electrons and ions are treated as either multiple donor-cell fluids, or collisional particles-in-cell. Particle suprathermal electrons scatter off ions, and drag against fluid background thermal electrons. The background electrons undergo ion friction, thermal coupling, and bremsstrahlung. The components move in self-consistent advanced E-fields, obtained by the Implicit Moment Method, which permits Δt >> ω/sub p/ -1 and Δx >> lambda/sub D/ - offering a 10 2 - 10 3 -fold speed-up over older explicit techniques. The fluid description for the background plasma components permits the modeling of transport in systems spanning more than a 10 7 -fold change in density, and encompassing contiguous collisional and collisionless regions. Results are presented from application of the scheme to the modeling of CO 2 laser-generated suprathermal electron transport in expanding thin foils, and in multi-foil target configurations

Self-consistent mapping of the ab initio calculations to the multi-orbital p- d model: Magnetism in α-FeSi2 films as the effect of the local environment

Science.gov (United States)

Zhandun, V.; Zamkova, N.; Ovchinnikov, S.; Sandalov, I.

2017-11-01

To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behavior of the real system in these regions is checked by the ab initio calculations. As an example, we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counterintuitive result: a ferromagnetism arises due to an increase in Si concentration in Fe1-xSi2+ x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

Interstellar turbulence model : A self-consistent coupling of plasma and neutral fluids

International Nuclear Information System (INIS)

Shaikh, Dastgeer; Zank, Gary P.; Pogorelov, Nikolai

2006-01-01

We present results of a preliminary investigation of interstellar turbulence based on a self-consistent two-dimensional fluid simulation model. Our model describes a partially ionized magnetofluid interstellar medium (ISM) that couples a neutral hydrogen fluid to a plasma through charge exchange interactions and assumes that the ISM turbulent correlation scales are much bigger than the shock characteristic length-scales, but smaller than the charge exchange mean free path length-scales. The shocks have no influence on the ISM turbulent fluctuations. We find that nonlinear interactions in coupled plasma-neutral ISM turbulence are influenced substantially by charge exchange processes

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

Science.gov (United States)

Aizawa, Hirohito; Kuroki, Kazuhiko

2018-03-01

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

Self-consistent theory of charged current neutrino-nucleus reactions

Energy Technology Data Exchange (ETDEWEB)

Paar, Nils; Marketin, Tomislav; Vretenar, Dario [Physics Department, Faculty of Science, University Zagreb (Croatia); Ring, Peter [Physik-Department, Technischen Universitaet Muenchen, D-85748 Muenchen (Germany)

2009-07-01

A novel theoretical framework has been introduced for description of neutrino induced reactions with nuclei. The properties of target nuclei are determined in a self-consistent way using relativistic mean-field framework based on effective Lagrangians with density dependent meson-nucleon vertex functions. The weak lepton-hadron interaction is expressed in the standard current-current form, the nuclear ground state is described in the relativistic Hartree-Bogolyubov model, and the relevant transitions to excited nuclear states are calculated in the proton-neutron relativistic quasiparticle random phase approximation. This framework has been employed in studies of charged-current neutrino reactions involving nuclei of relevance for neutrino detectors, r-process nuclei, and neutrino-nucleus cross sections averaged over measured neutrino fluxes and supernova neutrino distributions.

Self-consistent collective coordinate method for large amplitude collective motions

International Nuclear Information System (INIS)

Sakata, F.; Hashimoto, Y.; Marumori, T.; Une, T.

1982-01-01

A recent development of the self-consistent collective coordinate method is described. The self-consistent collective coordinate method was proposed on the basis of the fundamental principle called the invariance principle of the Schroedinger equation. If this is formulated within a framework of the time dependent Hartree Fock (TDHF) theory, a classical version of the theory is obtained. A quantum version of the theory is deduced by formulating it within a framework of the unitary transformation method with auxiliary bosons. In this report, the discussion is concentrated on a relation between the classical theory and the quantum theory, and an applicability of the classical theory. The aim of the classical theory is to extract a maximally decoupled collective subspace out of a huge dimensional 1p - 1h parameter space introduced by the TDHF theory. An intimate similarity between the classical theory and a full quantum boson expansion method (BEM) was clarified. Discussion was concentrated to a simple Lipkin model. Then a relation between the BEM and the unitary transformation method with auxiliary bosons was discussed. It became clear that the quantum version of the theory had a strong relation to the BEM, and that the BEM was nothing but a quantum analogue of the present classical theory. The present theory was compared with the full TDHF calculation by using a simple model. (Kato, T.)

Electron - A fortran programme for the coupled channel calculation of nuclear electromagnetic (e,e') form factors and cross sections in the self-consistent random-phase approximation

International Nuclear Information System (INIS)

Cavinato, M.; Marangoni, M.; Saruis, A.M.

1984-01-01

Description is given of the Electron programme for IBM 370/168 computer, written in Fortran 4. language. The programme calculates (e,e') cross-sections and longitudinal/transverse form factors for closed shell nuclei in the framework of a self-consistent RPA theory

Self-consistent field theory based molecular dynamics with linear system-size scaling

Energy Technology Data Exchange (ETDEWEB)

Richters, Dorothee [Institute of Mathematics and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 9, D-55128 Mainz (Germany); Kühne, Thomas D., E-mail: kuehne@uni-mainz.de [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany); Technical and Macromolecular Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn (Germany)

2014-04-07

We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact decomposition of the grand canonical potential for independent fermions and does neither rely on the ability to localize the orbitals nor that the Hamilton operator is well-conditioned. Hence, this scheme enables highly accurate all-electron linear scaling calculations even for metallic systems. The inherent energy drift of Born-Oppenheimer molecular dynamics simulations, arising from an incomplete convergence of the self-consistent field cycle, is circumvented by means of a properly modified Langevin equation. The predictive power of the present approach is illustrated using the example of liquid methane under extreme conditions.

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

Science.gov (United States)

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.

Quantum self-consistency of AdSxΣ brane models

International Nuclear Information System (INIS)

Flachi, Antonino; Pujolas, Oriol

2003-01-01

Continuing our previous work, we consider a class of higher dimensional brane models with the topology of AdS D 1 +1 xΣ, where Σ is a one-parameter compact manifold and two branes of codimension one are located at the orbifold fixed points. We consider a setup where such a solution arises from Einstein-Yang-Mills theory and evaluate the one-loop effective potential induced by gauge fields and by a generic bulk scalar field. We show that this type of brane model resolves the gauge hierarchy between the Planck and electroweak scales through redshift effects due to the warp factor a=e -πkr . The value of a is then fixed by minimizing the effective potential. We find that, as in the Randall-Sundrum case, the gauge field contribution to the effective potential stabilizes the hierarchy without fine-tuning as long as the Laplacian Δ Σ on Σ has a zero eigenvalue. Scalar fields can stabilize the hierarchy depending on the mass and the nonminimal coupling. We also address the quantum self-consistency of the solution, showing that the classical brane solution is not spoiled by quantum effects

Self-consistent approximation for muffin-tin models of random substitutional alloys with environmental disorder

International Nuclear Information System (INIS)

Kaplan, T.; Gray, L.J.

1984-01-01

The self-consistent approximation of Kaplan, Leath, Gray, and Diehl is applied to models for substitutional random alloys with muffin-tin potentials. The particular advantage of this approximation is that, in addition to including cluster scattering, the muffin-tin potentials in the alloy can depend on the occupation of the surrounding sites (i.e., environmental disorder is included)

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

Science.gov (United States)

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.

Self-Consistent Dynamical Model of the Broad Line Region

Energy Technology Data Exchange (ETDEWEB)

Czerny, Bozena [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Li, Yan-Rong [Key Laboratory for Particle Astrophysics, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing (China); Sredzinska, Justyna; Hryniewicz, Krzysztof [Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Panda, Swayam [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Copernicus Astronomical Center, Polish Academy of Sciences, Warsaw (Poland); Wildy, Conor [Center for Theoretical Physics, Polish Academy of Sciences, Warsaw (Poland); Karas, Vladimir, E-mail: bcz@cft.edu.pl [Astronomical Institute, Czech Academy of Sciences, Prague (Czech Republic)

2017-06-22

We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency) and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

Self-Consistent Dynamical Model of the Broad Line Region

Directory of Open Access Journals (Sweden)

Bozena Czerny

2017-06-01

Full Text Available We develop a self-consistent description of the Broad Line Region based on the concept of a failed wind powered by radiation pressure acting on a dusty accretion disk atmosphere in Keplerian motion. The material raised high above the disk is illuminated, dust evaporates, and the matter falls back toward the disk. This material is the source of emission lines. The model predicts the inner and outer radius of the region, the cloud dynamics under the dust radiation pressure and, subsequently, the gravitational field of the central black hole, which results in asymmetry between the rise and fall. Knowledge of the dynamics allows us to predict the shapes of the emission lines as functions of the basic parameters of an active nucleus: black hole mass, accretion rate, black hole spin (or accretion efficiency and the viewing angle with respect to the symmetry axis. Here we show preliminary results based on analytical approximations to the cloud motion.

A new mixed self-consistent field procedure

Science.gov (United States)

Alvarez-Ibarra, A.; Köster, A. M.

2015-10-01

A new approach for the calculation of three-centre electronic repulsion integrals (ERIs) is developed, implemented and benchmarked in the framework of auxiliary density functional theory (ADFT). The so-called mixed self-consistent field (mixed SCF) divides the computationally costly ERIs in two sets: far-field and near-field. Far-field ERIs are calculated using the newly developed double asymptotic expansion as in the direct SCF scheme. Near-field ERIs are calculated only once prior to the SCF procedure and stored in memory, as in the conventional SCF scheme. Hence the name, mixed SCF. The implementation is particularly powerful when used in parallel architectures, since all RAM available are used for near-field ERI storage. In addition, the efficient distribution algorithm performs minimal intercommunication operations between processors, avoiding a potential bottleneck. One-, two- and three-dimensional systems are used for benchmarking, showing substantial time reduction in the ERI calculation for all of them. A Born-Oppenheimer molecular dynamics calculation for the Na+55 cluster is also shown in order to demonstrate the speed-up for small systems achievable with the mixed SCF. Dedicated to Sourav Pal on the occasion of his 60th birthday.

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

Science.gov (United States)

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

Self-consistent description of dipole states taking into account the one-particle continuum

International Nuclear Information System (INIS)

Gareev, F.A.; Ershov, S.N.; Pyatov, N.I.; Fayans, S.A.; Salamov, D.I.

1981-01-01

A self-consistent translationally invariant model with separable effective interactions is used to describe the dipole excitations of spherical nuclei. The equations for the effective field are solved in the coordinate representation, taking the one-particle continuum into account exactly. This makes it possible to obtain the escape widths of excitations with energy above the nucleon-emission threshold. We calculate the energies, B(E1), strength functions, escape widths, and transition densities of the dipole states for a number of light and heavy nuclei

Structure of disordered alloys - II: self-consistent CCPA calculations for III-V semiconducting alloys

International Nuclear Information System (INIS)

Mookerjee, A.; Chaudhry, V.

1980-09-01

Using the chemical pseudopotential approach of Anderson and Bullett we have generated from first principles pseudo-Hamiltonians for heteropolar alloys. The one-electron density of states has been generated for Gasub(x)Insub(1-x)As using a self-consistent cluster CPA introduced earlier by one of us. Off-diagonal disorder has also been incorporated. (author)

A self-consistent model of the three-phase interstellar medium in disk galaxies

International Nuclear Information System (INIS)

Wang, Z.

1989-01-01

In the present study the author analyzes a number of physical processes concerning velocity and spatial distributions, ionization structure, pressure variation, mass and energy balance, and equation of state of the diffuse interstellar gas in a three phase model. He also considers the effects of this model on the formation of molecular clouds and the evolution of disk galaxies. The primary purpose is to incorporate self-consistently the interstellar conditions in a typical late-type galaxy, and to relate these to various observed large-scale phenomena. He models idealized situations both analytically and numerically, and compares the results with observational data of the Milky Way Galaxy and other nearby disk galaxies. Several main conclusions of this study are: (1) the highly ionized gas found in the lower Galactic halo is shown to be consistent with a model in which the gas is photoionized by the diffuse ultraviolet radiation; (2) in a quasi-static and self-regulatory configuration, the photoelectric effects of interstellar grains are primarily responsible for heating the cold (T ≅ 100K) gas; the warm (T ≅ 8,000K) gas may be heated by supernova remnants and other mechanisms; (3) the large-scale atomic and molecular gas distributions in a sample of 15 disk galaxies can be well explained if molecular cloud formation and star formation follow a modified Schmidt Law; a scaling law for the radial gas profiles is proposed based on this model, and it is shown to be applicable to the nearby late-type galaxies where radio mapping data is available; for disk galaxies of earlier type, the effect of their massive central bulges may have to be taken into account

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

Science.gov (United States)

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.

Self-consistent approach to x-ray reflection from rough surfaces

International Nuclear Information System (INIS)

Feranchuk, I. D.; Feranchuk, S. I.; Ulyanenkov, A. P.

2007-01-01

A self-consistent analytical approach for specular x-ray reflection from interfaces with transition layers [I. D. Feranchuk et al., Phys. Rev. B 67, 235417 (2003)] based on the distorted-wave Born approximation (DWBA) is used for the description of coherent and incoherent x-ray scattering from rough surfaces and interfaces. This approach takes into account the transformation of the modeling transition layer profile at the interface, which is caused by roughness correlations. The reflection coefficients for each DWBA order are directly calculated without phenomenological assumptions on their exponential decay at large scattering angles. Various regions of scattering angles are discussed, which show qualitatively different dependence of the reflection coefficient on the scattering angle. The experimental data are analyzed using the method developed

Self-consistent study of nuclei far from stability with the energy density method

CERN Document Server

Tondeur, F

1981-01-01

The self-consistent energy density method has been shown to give good results with a small number of parameters for the calculation of nuclear masses, radii, deformations, neutron skins, shell and sub- shell effects. It is here used to study the properties of nuclei far from stability, like densities, shell structure, even-odd mass differences, single-particle potentials and nuclear deformations. A few possible consequences of the results for astrophysical problems are briefly considered. The predictions of the model in the super- heavy region are summarised. (34 refs).

Macroscopic self-consistent model for external-reflection near-field microscopy

International Nuclear Information System (INIS)

Berntsen, S.; Bozhevolnaya, E.; Bozhevolnyi, S.

1993-01-01

The self-consistent macroscopic approach based on the Maxwell equations in two-dimensional geometry is developed to describe tip-surface interaction in external-reflection near-field microscopy. The problem is reduced to a single one-dimensional integral equation in terms of the Fourier components of the field at the plane of the sample surface. This equation is extended to take into account a pointlike scatterer placed on the sample surface. The power of light propagating toward the detector as the fiber mode is expressed by using the self-consistent field at the tip surface. Numerical results for trapezium-shaped tips are presented. The authors show that the sharper tip and the more confined fiber mode result in better resolution of the near-field microscope. Moreover, it is found that the tip-surface distance should not be too small so that better resolution is ensured. 14 refs., 10 figs

Characterisation of poly(lactic acid): poly(ethyleneoxide) (PLA:PEG) nanoparticles using the self-consistent theory modelling approach

NARCIS (Netherlands)

Heald, C.R.; Stolnik, S.; Matteis, De C.; Garnett, M.C.; Illum, L.; Davis, S.S.; Leermakers, F.A.M.

2003-01-01

Self-consistent field (SCF) modelling studies can be used to predict the properties of poly(lactic acid):poly(ethyleneoxide) (PLA:PEG) nanoparticles using the theory developed by Scheutjens and Fleer. Good agreement in the results between experimental and modelled data has been observed previously

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

Science.gov (United States)

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

2014-01-01

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

Self-consistent clustering analysis: an efficient multiscale scheme for inelastic heterogeneous materials

Energy Technology Data Exchange (ETDEWEB)

Liu, Z.; Bessa, M. A.; Liu, W.K.

2017-10-25

A predictive computational theory is shown for modeling complex, hierarchical materials ranging from metal alloys to polymer nanocomposites. The theory can capture complex mechanisms such as plasticity and failure that span across multiple length scales. This general multiscale material modeling theory relies on sound principles of mathematics and mechanics, and a cutting-edge reduced order modeling method named self-consistent clustering analysis (SCA) [Zeliang Liu, M.A. Bessa, Wing Kam Liu, “Self-consistent clustering analysis: An efficient multi-scale scheme for inelastic heterogeneous materials,” Comput. Methods Appl. Mech. Engrg. 306 (2016) 319–341]. SCA reduces by several orders of magnitude the computational cost of micromechanical and concurrent multiscale simulations, while retaining the microstructure information. This remarkable increase in efficiency is achieved with a data-driven clustering method. Computationally expensive operations are performed in the so-called offline stage, where degrees of freedom (DOFs) are agglomerated into clusters. The interaction tensor of these clusters is computed. In the online or predictive stage, the Lippmann-Schwinger integral equation is solved cluster-wise using a self-consistent scheme to ensure solution accuracy and avoid path dependence. To construct a concurrent multiscale model, this scheme is applied at each material point in a macroscale structure, replacing a conventional constitutive model with the average response computed from the microscale model using just the SCA online stage. A regularized damage theory is incorporated in the microscale that avoids the mesh and RVE size dependence that commonly plagues microscale damage calculations. The SCA method is illustrated with two cases: a carbon fiber reinforced polymer (CFRP) structure with the concurrent multiscale model and an application to fatigue prediction for additively manufactured metals. For the CFRP problem, a speed up estimated to be about

Self-consistent RPA based on a many-body vacuum

International Nuclear Information System (INIS)

Jemaï, M.; Schuck, P.

2011-01-01

Self-Consistent RPA is extended in a way so that it is compatible with a variational ansatz for the ground-state wave function as a fermionic many-body vacuum. Employing the usual equation-of-motion technique, we arrive at extended RPA equations of the Self-Consistent RPA structure. In principle the Pauli principle is, therefore, fully respected. However, the correlation functions entering the RPA matrix can only be obtained from a systematic expansion in powers of some combinations of RPA amplitudes. We demonstrate for a model case that this expansion may converge rapidly.

Using Trait-State Models to Evaluate the Longitudinal Consistency of Global Self-Esteem From Adolescence to Adulthood

OpenAIRE

Donnellan, M. Brent; Kenny, David A.; Trzesniewski, Kali H.; Lucas, Richard E.; Conger, Rand D.

2012-01-01

The present research used a latent variable trait-state model to evaluate the longitudinal consistency of self-esteem during the transition from adolescence to adulthood. Analyses were based on ten administrations of the Rosenberg Self-Esteem scale (Rosenberg, 1965) spanning the ages of approximately 13 to 32 for a sample of 451 participants. Results indicated that a completely stable trait factor and an autoregressive trait factor accounted for the majority of the variance in latent self-est...

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Orlando, Roberto, E-mail: roberto.orlando@unito.it; Erba, Alessandro; Dovesi, Roberto [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); De La Pierre, Marco [Dipartimento di Chimica, Università di Torino and NIS, Nanostructured Interfaces and Surfaces, Centre of Excellence, Via P. Giuria 7, 10125 Torino (Italy); Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box U1987, Perth, WA 6845 (Australia); Zicovich-Wilson, Claudio M. [Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Av. Universidad, 1001, Col. Chamilpa, 62209 Cuernavaca (Morelos) (Mexico)

2014-09-14

Use of symmetry can dramatically reduce the computational cost (running time and memory allocation) of self-consistent-field ab initio calculations for molecular and crystalline systems. Crucial for running time is symmetry exploitation in the evaluation of one- and two-electron integrals, diagonalization of the Fock matrix at selected points in reciprocal space, reconstruction of the density matrix. As regards memory allocation, full square matrices (overlap, Fock, and density) in the Atomic Orbital (AO) basis are avoided and a direct transformation from the packed AO to the symmetry adapted crystalline orbital basis is performed, so that the largest matrix to be handled has the size of the largest sub-block in the latter basis. Quantitative examples, referring to the implementation in the CRYSTAL code, are given for high symmetry families of compounds such as carbon fullerenes and nanotubes.

Plasma and BIAS Modeling: Self-Consistent Electrostatic Particle-in-Cell with Low-Density Argon Plasma for TiC

Directory of Open Access Journals (Sweden)

Jürgen Geiser

2011-01-01

processes. In this paper we present a new model taken into account a self-consistent electrostatic-particle in cell model with low density Argon plasma. The collision model are based of Monte Carlo simulations is discussed for DC sputtering in lower pressure regimes. In order to simulate transport phenomena within sputtering processes realistically, a spatial and temporal knowledge of the plasma density and electrostatic field configuration is needed. Due to relatively low plasma densities, continuum fluid equations are not applicable. We propose instead a Particle-in-cell (PIC method, which allows the study of plasma behavior by computing the trajectories of finite-size particles under the action of an external and self-consistent electric field defined in a grid of points.

Self-consistent chaos in the beam-plasma instability

International Nuclear Information System (INIS)

Tennyson, J.L.; Meiss, J.D.

1993-01-01

The effect of self-consistency on Hamiltonian systems with a large number of degrees-of-freedom is investigated for the beam-plasma instability using the single-wave model of O'Neil, Winfrey, and Malmberg.The single-wave model is reviewed and then rederived within the Hamiltonian context, which leads naturally to canonical action- angle variables. Simulations are performed with a large (10 4 ) number of beam particles interacting with the single wave. It is observed that the system relaxes into a time asymptotic periodic state where only a few collective degrees are active; namely, a clump of trapped particles oscillating in a modulated wave, within a uniform chaotic sea with oscillating phase space boundaries. Thus self-consistency is seen to effectively reduce the number of degrees- of-freedom. A simple low degree-of-freedom model is derived that treats the clump as a single macroparticle, interacting with the wave and chaotic sea. The uniform chaotic sea is modeled by a fluid waterbag, where the waterbag boundaries correspond approximately to invariant tori. This low degree-of-freedom model is seen to compare well with the simulation

MultiSIMNRA: A computational tool for self-consistent ion beam analysis using SIMNRA

International Nuclear Information System (INIS)

Silva, T.F.; Rodrigues, C.L.; Mayer, M.; Moro, M.V.; Trindade, G.F.; Aguirre, F.R.; Added, N.; Rizzutto, M.A.; Tabacniks, M.H.

2016-01-01

Highlights: • MultiSIMNRA enables the self-consistent analysis of multiple ion beam techniques. • Self-consistent analysis enables unequivocal and reliable modeling of the sample. • Four different computational algorithms available for model optimizations. • Definition of constraints enables to include prior knowledge into the analysis. - Abstract: SIMNRA is widely adopted by the scientific community of ion beam analysis for the simulation and interpretation of nuclear scattering techniques for material characterization. Taking advantage of its recognized reliability and quality of the simulations, we developed a computer program that uses multiple parallel sessions of SIMNRA to perform self-consistent analysis of data obtained by different ion beam techniques or in different experimental conditions of a given sample. In this paper, we present a result using MultiSIMNRA for a self-consistent multi-elemental analysis of a thin film produced by magnetron sputtering. The results demonstrate the potentialities of the self-consistent analysis and its feasibility using MultiSIMNRA.

Thermodynamics of a Compressible Maier-Saupe Model Based on the Self-Consistent Field Theory of Wormlike Polymer

Directory of Open Access Journals (Sweden)

Ying Jiang

2017-02-01

Full Text Available This paper presents a theoretical formalism for describing systems of semiflexible polymers, which can have density variations due to finite compressibility and exhibit an isotropic-nematic transition. The molecular architecture of the semiflexible polymers is described by a continuum wormlike-chain model. The non-bonded interactions are described through a functional of two collective variables, the local density and local segmental orientation tensor. In particular, the functional depends quadratically on local density-variations and includes a Maier–Saupe-type term to deal with the orientational ordering. The specified density-dependence stems from a free energy expansion, where the free energy of an isotropic and homogeneous homopolymer melt at some fixed density serves as a reference state. Using this framework, a self-consistent field theory is developed, which produces a Helmholtz free energy that can be used for the calculation of the thermodynamics of the system. The thermodynamic properties are analysed as functions of the compressibility of the model, for values of the compressibility realizable in mesoscopic simulations with soft interactions and in actual polymeric materials.

A Self Consistent Multiprocessor Space Charge Algorithm that is Almost Embarrassingly Parallel

International Nuclear Information System (INIS)

Nissen, Edward; Erdelyi, B.; Manikonda, S.L.

2012-01-01

We present a space charge code that is self consistent, massively parallelizeable, and requires very little communication between computer nodes; making the calculation almost embarrassingly parallel. This method is implemented in the code COSY Infinity where the differential algebras used in this code are important to the algorithm's proper functioning. The method works by calculating the self consistent space charge distribution using the statistical moments of the test particles, and converting them into polynomial series coefficients. These coefficients are combined with differential algebraic integrals to form the potential, and electric fields. The result is a map which contains the effects of space charge. This method allows for massive parallelization since its statistics based solver doesn't require any binning of particles, and only requires a vector containing the partial sums of the statistical moments for the different nodes to be passed. All other calculations are done independently. The resulting maps can be used to analyze the system using normal form analysis, as well as advance particles in numbers and at speeds that were previously impossible.

Self-consistency in Capital Markets

Science.gov (United States)

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.

Tunneling in a self-consistent dynamic image potential

International Nuclear Information System (INIS)

Rudberg, B.G.R.; Jonson, M.

1991-01-01

We have calculated the self-consistent effective potential for an electron tunneling through a square barrier while interacting with surface plasmons. This potential reduces to the classical image potential in the static limit. In the opposite limit, when the ''velocity'' of the tunneling electron is large, it reduces to the unperturbed square-barrier potential. For a wide variety of parameters the dynamic effects on the transmission coefficient T=|t 2 | can, for instance, be related to the Buettiker-Landauer traversal time for tunneling, given by τ BL =ℎ|d lnt/dV|

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

Science.gov (United States)

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

2017-12-01

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

The influence of thermodynamic self-consistency on the phase behaviour of symmetric binary mixtures

CERN Document Server

Scholl-Paschinger, E; Kahl, G

2004-01-01

We have investigated the phase behaviour of a symmetric binary mixture with particles interacting via hard-core Yukawa potentials. To calculate the thermodynamic properties we have used the mean spherical approximation (MSA), a conventional liquid state theory, and the closely related self-consistent Ornstein-Zernike approximation which is defined via an MSA-type closure relation, requiring, in addition, thermodynamic self-consistency between the compressibility and the energy-route. We investigate on a quantitative level the effect of the self-consistency requirement on the phase diagram and on the critical behaviour and confirm the existence of three archetypes of phase diagram, which originate from the competition between the first order liquid/vapour transition and the second order demixing transition.

Self-consistent theory of a harmonic gyroklystron with a minimum Q cavity

International Nuclear Information System (INIS)

Tran, T.M.; Kreischer, K.E.; Temkin, R.J.

1986-01-01

In this paper, the energy extraction stage of the gyroklystron [in Advances in Electronics and Electron Physics, edited by C. Marton (Academic, New York, 1979), Vol. 1, pp. 1--54], with a minimum Q cavity is investigated by using a self-consistent radio-frequency (rf) field model. In the low-field, low-current limit, expressions for the self-consistent field and the resulting energy extraction efficiency are derived analytically for an arbitrary cyclotron harmonic number. To our knowledge, these are the first analytic results for the self-consistent field structure and efficiency of a gyrotron device. The large signal regime analysis is carried out by numerically integrating the coupled self-consistent equations. Several examples in this regime are presented

Self-consistent model of the low-latitude boundary layer

International Nuclear Information System (INIS)

Phan, T.D.; Sonnerup, B.U.Oe.; Lotko, W.

1989-01-01

A simple two-dimensional, steady state, viscous model of the dawnside and duskside low-latitude boundary layer (LLBL) has been developed. It incorporates coupling to the ionosphere via field-aligned currents and associated field-aligned potential drops, governed by a simple conductance law, and it describes boundary layer currents, magnetic fields, and plasma flow in a self-consistent manner. The magnetic field induced by these currents leads to two effects: (1) a diamagnetic depression of the magnetic field in the equatorial region and (2) bending of the field lines into parabolas in the xz plane with their vertices in the equatorial plane, at z = 0, and pointing in the flow direction, i.e., tailward. Both effects are strongest at the magnetopause edge of the boundary layer and vanish at the magnetospheric edge. The diamagnetic depression corresponds to an excess of plasma pressure in the equatorial boundary layer near the magnetopause. The boundary layer structure is governed by a fourth-order, nonlinear, ordinary differential equation in which one nondimensional parameter, the Hartmann number M, appears. A second parameter, introduced via the boundary conditions, is a nondimensional flow velocity v 0 * at the magnetopause. Numerical results from the model are presented and the possible use of observations to determine the model parameters is discussed. The main new contribution of the study is to provide a better description of the field and plasma configuration in the LLBL itself and to clarify in quantitative terms the circumstances in which induced magnetic fields become important

Net Rotation of the Lithosphere in Mantle Convection Models with Self-consistent Plate Generation

Science.gov (United States)

Gerault, M.; Coltice, N.

2017-12-01

Lateral variations in the viscosity structure of the lithosphere and the mantle give rise to a discordant motion between the two. In a deep mantle reference frame, this motion is called the net rotation of the lithosphere. Plate motion reconstructions, mantle flow computations, and inferences from seismic anisotropy all indicate some amount of net rotation using different mantle reference frames. While the direction of rotation is somewhat consistent across studies, the predicted amplitudes range from 0.1 deg/Myr to 0.3 deg/Myr at the present-day. How net rotation rates could have differed in the past is also a subject of debate and strong geodynamic arguments are missing from the discussion. This study provides the first net rotation calculations in 3-D spherical mantle convection models with self-consistent plate generation. We run the computations for billions of years of numerical integration. We look into how sensitive the net rotation is to major tectonic events, such as subduction initiation, continental breakup and plate reorganisations, and whether some governing principles from the models could guide plate motion reconstructions. The mantle convection problem is solved with the finite volume code StagYY using a visco-pseudo-plastic rheology. Mantle flow velocities are solely driven by buoyancy forces internal to the system, with free slip upper and lower boundary conditions. We investigate how the yield stress, the mantle viscosity structure and the properties of continents affect the net rotation over time. Models with large lateral viscosity variations from continents predict net rotations that are at least threefold faster than those without continents. Models where continents cover a third of the surface produce net rotation rates that vary from nearly zero to over 0.3 deg/Myr with rapide increase during continental breakup. The pole of rotation appears to migrate along no particular path. For all models, regardless of the yield stress and the

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

Science.gov (United States)

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.

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

Science.gov (United States)

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).

A review of 20 Ne structure in a full microscopic self-consistent shell ...

African Journals Online (AJOL)

A set of single-particle energies together with a set of two-body matrix- elements derived in a self –consistent manner from the Reid soft–core potential are used to calculate the energy levels of 20Ne. We used a harmonic oscillator wave function folded with two-body correlation functions in our calculation. It is found that the ...

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

Science.gov (United States)

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

2017-12-01

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

Calculating the Responses of Self-Powered Radiation Detectors.

Science.gov (United States)

Thornton, D. A.

Available from UMI in association with The British Library. The aim of this research is to review and develop the theoretical understanding of the responses of Self -Powered Radiation Detectors (SPDs) in Pressurized Water Reactors (PWRs). Two very different models are considered. A simple analytic model of the responses of SPDs to neutrons and gamma radiation is presented. It is a development of the work of several previous authors and has been incorporated into a computer program (called GENSPD), the predictions of which have been compared with experimental and theoretical results reported in the literature. Generally, the comparisons show reasonable consistency; where there is poor agreement explanations have been sought and presented. Two major limitations of analytic models have been identified; neglect of current generation in insulators and over-simplified electron transport treatments. Both of these are developed in the current work. A second model based on the Explicit Representation of Radiation Sources and Transport (ERRST) is presented and evaluated for several SPDs in a PWR at beginning of life. The model incorporates simulation of the production and subsequent transport of neutrons, gamma rays and electrons, both internal and external to the detector. Neutron fluxes and fuel power ratings have been evaluated with core physics calculations. Neutron interaction rates in assembly and detector materials have been evaluated in lattice calculations employing deterministic transport and diffusion methods. The transport of the reactor gamma radiation has been calculated with Monte Carlo, adjusted diffusion and point-kernel methods. The electron flux associated with the reactor gamma field as well as the internal charge deposition effects of the transport of photons and electrons have been calculated with coupled Monte Carlo calculations of photon and electron transport. The predicted response of a SPD is evaluated as the sum of contributions from individual

Modeling of the 3RS tau protein with self-consistent field method and Monte Carlo simulation

NARCIS (Netherlands)

Leermakers, F.A.M.; Jho, Y.S.; Zhulina, E.B.

2010-01-01

Using a model with amino acid resolution of the 196 aa N-terminus of the 3RS tau protein, we performed both a Monte Carlo study and a complementary self-consistent field (SCF) analysis to obtain detailed information on conformational properties of these moieties near a charged plane (mimicking the

Self-consistent theory of hadron-nucleus scattering. Application to pion physics

International Nuclear Information System (INIS)

Johnson, M.B.

1980-01-01

The requirement of using self-consistent amplitudes to evaluate microscopically the scattering of strongly interacting particles from nuclei is developed. Application of the idea to a simple model of pion-nucleus scattering is made. Numerical results indicate that the expansion of the optical potential converges when evaluated in terms of fully self-consistent quantities. A comparison of the results to a recent determination of the spreading interaction in the phenomenological isobar-hole model shows that the theory accounts for the sign and magnitude of the real and imaginary part of the spreading interaction with no adjusted parameters. The self-consistnt theory has a strong density dependence, and the consequences of this for pion-nucleus scattering are discussed. 18 figures, 1 table

Self-Consistent Atmosphere Models of the Most Extreme Hot Jupiters

Science.gov (United States)

Lothringer, Joshua; Barman, Travis

2018-01-01

We present a detailed look at self-consistent PHOENIX atmosphere models of the most highly irradiated hot Jupiters known to exist. These hot Jupiters typically have equilibrium temperatures approaching and sometimes exceeding 3000 K, orbiting A, F, and early-G type stars on orbits less than 0.03 AU (10x closer than Mercury is to the Sun). The most extreme example, KELT-9b, is the hottest known hot Jupiter with a measured dayside temperature of 4600 K. Many of the planets we model have recently attracted attention with high profile discoveries, including temperature inversions in WASP-33b and WASP-121, changing phase curve offsets possibly caused by magnetohydrodymanic effects in HAT-P-7b, and TiO in WASP-19b. Our modeling provides a look at the a priori expectations for these planets and helps us understand these recent discoveries. We show that, in the hottest cases, all molecules are dissociated down to relatively high pressures. These planets may have detectable temperature inversions, more akin to thermospheres than stratospheres in that an optical absorber like TiO or VO is not needed. Instead, the inversions are created by a lack of cooling in the IR combined with heating from atoms and ions at UV and blue optical wavelengths. We also reevaluate some of the assumptions that have been made in retrieval analyses of these planets.

Development of a Self-Consistent Model of Plutonium Sorption: Quantification of Sorption Enthalpy and Ligand-Promoted Dissolution

Energy Technology Data Exchange (ETDEWEB)

Powell, Brian [Clemson Univ., SC (United States); Kaplan, Daniel I [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Arai, Yuji [Univ. of Illinois, Urbana-Champaign, IL (United States); Becker, Udo [Univ. of Michigan, Ann Arbor, MI (United States); Ewing, Rod [Stanford Univ., CA (United States)

2016-12-29

This university lead SBR project is a collaboration lead by Dr. Brian Powell (Clemson University) with co-principal investigators Dan Kaplan (Savannah River National Laboratory), Yuji Arai (presently at the University of Illinois), Udo Becker (U of Michigan) and Rod Ewing (presently at Stanford University). Hypothesis: The underlying hypothesis of this work is that strong interactions of plutonium with mineral surfaces are due to formation of inner sphere complexes with a limited number of high-energy surface sites, which results in sorption hysteresis where Pu(IV) is the predominant sorbed oxidation state. The energetic favorability of the Pu(IV) surface complex is strongly influenced by positive sorption entropies, which are mechanistically driven by displacement of solvating water molecules from the actinide and mineral surface during sorption. Objectives: The overarching objective of this work is to examine Pu(IV) and Pu(V) sorption to pure metal (oxyhydr)oxide minerals and sediments using variable temperature batch sorption, X-ray absorption spectroscopy, electron microscopy, and quantum-mechanical and empirical-potential calculations. The data will be compiled into a self-consistent surface complexation model. The novelty of this effort lies largely in the manner the information from these measurements and calculations will be combined into a model that will be used to evaluate the thermodynamics of plutonium sorption reactions as well as predict sorption of plutonium to sediments from DOE sites using a component additivity approach.

Thermodynamically self-consistent integral equations and the structure of liquid metals

International Nuclear Information System (INIS)

Pastore, G.; Kahl, G.

1987-01-01

We discuss the application of the new thermodynamically self-consistent integral equations for the determination of the structural properties of liquid metals. We present a detailed comparison of the structure (S(q) and g(r)) for models of liquid alkali metals as obtained from two thermodynamically self-consistent integral equations and some published exact computer simulation results; the range of states extends from the triple point to the expanded metal. The theories which only impose thermodynamic self-consistency without any fitting of external data show an excellent agreement with the simulation results, thus demonstrating that this new type of integral equation is definitely superior to the conventional ones (hypernetted chain, Percus-Yevick, mean spherical approximation, etc). (author)

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

International Nuclear Information System (INIS)

Touzin, M.; Goeuriot, D.; Guerret-Piecourt, C.; Juve, D.; Treheux, D.; Fitting, H.-J.

2006-01-01

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 ρ(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 σ(t) and the surface potential V 0 (t). For bulk insulating samples the time-dependent distributions approach the final stationary state with j(x,t)=const=0 and σ=1. Especially for low electron beam energies E 0 G of a vacuum grid in front of the target surface. For high beam energies E 0 =10, 20, and 30 keV high negative surface potentials V 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

Self-consistent areas law in QCD

International Nuclear Information System (INIS)

Makeenko, Yu.M.; Migdal, A.A.

1980-01-01

The problem of obtaining the self-consistent areas law in quantum chromodynamics (QCD) is considered from the point of view of the quark confinement. The exact equation for the loop average in multicolor QCD is reduced to a bootstrap form. Its iterations yield new manifestly gauge invariant perturbation theory in the loop space, reproducing asymptotic freedom. For large loops, the areas law apprears to be a self-consistent solution

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.

Science.gov (United States)

MORSE, STANLEY J.; GERGEN, KENNETH J.

TO DISCOVER HOW A PERSON'S (P) SELF-CONCEPT IS AFFECTED BY THE CHARACTERISTICS OF ANOTHER (O) WHO SUDDENLY APPEARS IN THE SAME SOCIAL ENVIRONMENT, SEVERAL QUESTIONNAIRES, INCLUDING THE GERGEN-MORSE (1967) SELF-CONSISTENCY SCALE AND HALF THE COOPERSMITH SELF-ESTEEM INVENTORY, WERE ADMINISTERED TO 78 UNDERGRADUATE MEN WHO HAD ANSWERED AN AD FOR WORK…

Self-consistent relativistic Boltzmann-Uehling-Uhlenbeck equation for the Δ distribution function

International Nuclear Information System (INIS)

Mao, G.; Li, Z.; Zhuo, Y.

1996-01-01

We derive the self-consistent relativistic Boltzmann-Uehling-Uhlenbeck (RBUU) equation for the delta distribution function within the framework which we have done for nucleon close-quote s. In our approach, the Δ isobars are treated in essentially the same way as nucleons. Both mean field and collision terms of Δ close-quote s RBUU equation are derived from the same effective Lagrangian and presented analytically. We calculate the in-medium NΔ elastic and inelastic scattering cross sections up to twice nuclear matter density and the results show that the in-medium cross sections deviate substantially from Cugnon close-quote s parametrization that is commonly used in the transport model. copyright 1996 The American Physical Society

Electronic structure of thin films by the self-consistent numerical-basis-set linear combination of atomic orbitals method: Ni(001)

International Nuclear Information System (INIS)

Wang, C.S.; Freeman, A.J.

1979-01-01

We present the self-consistent numerical-basis-set linear combination of atomic orbitals (LCAO) discrete variational method for treating the electronic structure of thin films. As in the case of bulk solids, this method provides for thin films accurate solutions of the one-particle local density equations with a non-muffin-tin potential. Hamiltonian and overlap matrix elements are evaluated accurately by means of a three-dimensional numerical Diophantine integration scheme. Application of this method is made to the self-consistent solution of one-, three-, and five-layer Ni(001) unsupported films. The LCAO Bloch basis set consists of valence orbitals (3d, 4s, and 4p states for transition metals) orthogonalized to the frozen-core wave functions. The self-consistent potential is obtained iteratively within the superposition of overlapping spherical atomic charge density model with the atomic configurations treated as adjustable parameters. Thus the crystal Coulomb potential is constructed as a superposition of overlapping spherically symmetric atomic potentials and, correspondingly, the local density Kohn-Sham (α = 2/3) potential is determined from a superposition of atomic charge densities. At each iteration in the self-consistency procedure, the crystal charge density is evaluated using a sampling of 15 independent k points in (1/8)th of the irreducible two-dimensional Brillouin zone. The total density of states (DOS) and projected local DOS (by layer plane) are calculated using an analytic linear energy triangle method (presented as an Appendix) generalized from the tetrahedron scheme for bulk systems. Distinct differences are obtained between the surface and central plane local DOS. The central plane DOS is found to converge rapidly to the DOS of bulk paramagnetic Ni obtained by Wang and Callaway. Only a very small surplus charge (0.03 electron/atom) is found on the surface planes, in agreement with jellium model calculations

Simulation of recrystallization textures in FCC materials based on a self consistent model

International Nuclear Information System (INIS)

Bolmaro, R.E; Roatta, A; Fourty, A.L; Signorelli, J.W; Bertinetti, M.A

2004-01-01

The development of re-crystallization textures in FCC polycrystalline materials has been a long lasting scientific problem. The appearance of the so-called cubic component in high stack fault energy laminated FCC materials is not an entirely understood phenomenon. This work approaches the problem using a self- consistent simulation technique of homogenization. The information on first preferential neighbors is used in the model to consider grain boundary energies and intra granular misorientations and to treat the growth of grains and the mobility of the grain boundary. The energies accumulated by deformations are taken as conducting energies of the nucleation and the later growth is statistically governed by the grain boundary energies. The model shows the correct trend for re-crystallization textures obtained from previously simulated deformation textures for high and low stack fault energy FCC materials. The model's topological representation is discussed (CW)

Model for ICRF fast wave current drive in self-consistent MHD equilibria

International Nuclear Information System (INIS)

Bonoli, P.T.; Englade, R.C.; Porkolab, M.; Fenstermacher, M.E.

1993-01-01

Recently, a model for fast wave current drive in the ion cyclotron radio frequency (ICRF) range was incorporated into the current drive and MHD equilibrium code ACCOME. The ACCOME model combines a free boundary solution of the Grad Shafranov equation with the calculation of driven currents due to neutral beam injection, lower hybrid (LH) waves, bootstrap effects, and ICRF fast waves. The equilibrium and current drive packages iterate between each other to obtain an MHD equilibrium which is consistent with the profiles of driven current density. The ICRF current drive package combines a toroidal full-wave code (FISIC) with a parameterization of the current drive efficiency obtained from an adjoint solution of the Fokker Planck equation. The electron absorption calculation in the full-wave code properly accounts for the combined effects of electron Landau damping (ELD) and transit time magnetic pumping (TTMP), assuming a Maxwellian (or bi-Maxwellian) electron distribution function. Furthermore, the current drive efficiency includes the effects of particle trapping, momentum conserving corrections to the background Fokker Planck collision operator, and toroidally induced variations in the parallel wavenumbers of the injected ICRF waves. This model has been used to carry out detailed studies of advanced physics scenarios in the proposed Tokamak Physics Experiment (TPX). Results are shown, for example, which demonstrate the possibility of achieving stable equilibria at high beta and high bootstrap current fraction in TPX. Model results are also shown for the proposed ITER device

Self-Consistent Study of Conjugated Aromatic Molecular Transistors

International Nuclear Information System (INIS)

Jing, Wang; Yun-Ye, Liang; Hao, Chen; Peng, Wang; Note, R.; Mizuseki, H.; Kawazoe, Y.

2010-01-01

We study the current through conjugated aromatic molecular transistors modulated by a transverse field. The self-consistent calculation is realized with density function theory through the standard quantum chemistry software Gaussian03 and the non-equilibrium Green's function formalism. The calculated I – V curves controlled by the transverse field present the characteristics of different organic molecular transistors, the transverse field effect of which is improved by the substitutions of nitrogen atoms or fluorine atoms. On the other hand, the asymmetry of molecular configurations to the axis connecting two sulfur atoms is in favor of realizing the transverse field modulation. Suitably designed conjugated aromatic molecular transistors possess different I – V characteristics, some of them are similar to those of metal-oxide-semiconductor field-effect transistors (MOSFET). Some of the calculated molecular devices may work as elements in graphene electronics. Our results present the richness and flexibility of molecular transistors, which describe the colorful prospect of next generation devices. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Non linear self consistency of microtearing modes

International Nuclear Information System (INIS)

Garbet, X.; Mourgues, F.; Samain, A.

1987-01-01

The self consistency of a microtearing turbulence is studied in non linear regimes where the ergodicity of the flux lines determines the electron response. The current which sustains the magnetic perturbation via the Ampere law results from the combines action of the radial electric field in the frame where the island chains are static and of the thermal electron diamagnetism. Numerical calculations show that at usual values of β pol in Tokamaks the turbulence can create a diffusion coefficient of order ν th p 2 i where p i is the ion larmor radius and ν th the electron ion collision frequency. On the other hand, collisionless regimes involving special profiles of each mode near the resonant surface seem possible

Thermodynamic calculations of self- and hetero-diffusion parameters in germanium

International Nuclear Information System (INIS)

Saltas, V.; Vallianatos, F.

2015-01-01

In the present work, the diffusion coefficients of n- and p-type dopants (P, As, Sb, Al) and self-diffusion in crystalline germanium are calculated from the bulk elastic properties of the host material based on the cBΩ thermodynamic model. The calculated diffusion coefficients as a function of temperature and the activation enthalpies prove to be in full agreement with the reported experimental results. Additional point defect parameters such as activation entropy, activation volume and activation Gibbs free energy are also calculated for each diffusing element. The pressure dependence of self-diffusion coefficients in germanium is also verified at high temperatures (876 K–1086 K), in agreement with reported results ranging from ambient pressure up to 600 MPa and is further calculated at pressures up to 3 GPa, where the phase transition to Ge II occurs. - Highlights: • Calculation of diffusivities of n- and p-type dopants in Ge from elastic properties. • Calculation of point defect parameters according to the cBΩ thermodynamic model. • Prediction of the pressure dependence of self-diffusion coefficients in Ge

Simulations of Tokamak Edge Turbulence Including Self-Consistent Zonal Flows

Science.gov (United States)

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.

A relativistic self-consistent model for studying enhancement of space charge limited emission due to counter-streaming ions

Science.gov (United States)

Lin, M. C.; Verboncoeur, J.

2016-10-01

A maximum electron current transmitted through a planar diode gap is limited by space charge of electrons dwelling across the gap region, the so called space charge limited (SCL) emission. By introducing a counter-streaming ion flow to neutralize the electron charge density, the SCL emission can be dramatically raised, so electron current transmission gets enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of maximum transmission by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a comparison for verification of simulation codes, as well as extension to higher dimensions.

Self-consistent calculation of the coupling constant in the Gross-Pitaevskii equation

International Nuclear Information System (INIS)

Cherny, A.Yu.; Brand, J.

2004-01-01

A method is proposed for a self-consistent evaluation of the coupling constant in the Gross-Pitaevskii equation without involving a pseudopotential replacement. A renormalization of the coupling constant occurs due to medium effects and the trapping potential, e.g., in quasi-1D or quasi-2D systems. It is shown that a simplified version of the Hartree-Fock-Bogoliubov approximation leads to a variational problem for both the condensate and a two-body wave function describing the behavior of a pair of bosons in the Bose-Einstein condensate. The resulting coupled equations are free of unphysical divergences. Particular cases of this scheme that admit analytical estimations are considered and compared to the literature. In addition to the well-known cases of low-dimensional trapping, crossover regimes can be studied. The values of the kinetic, interaction, external, and release energies in low dimensions are also evaluated and contributions due to short-range correlations are found to be substantial

A self-organized criticality model for plasma transport

International Nuclear Information System (INIS)

Carreras, B.A.; Newman, D.; Lynch, V.E.

1996-01-01

Many models of natural phenomena manifest the basic hypothesis of self-organized criticality (SOC). The SOC concept brings together the self-similarity on space and time scales that is common to many of these phenomena. The application of the SOC modelling concept to the plasma dynamics near marginal stability opens new possibilities of understanding issues such as Bohm scaling, profile consistency, broad band fluctuation spectra with universal characteristics and fast time scales. A model realization of self-organized criticality for plasma transport in a magnetic confinement device is presented. The model is based on subcritical resistive pressure-gradient-driven turbulence. Three-dimensional nonlinear calculations based on this model show the existence of transport under subcritical conditions. This model that includes fluctuation dynamics leads to results very similar to the running sandpile paradigm

High-performance speech recognition using consistency modeling

Science.gov (United States)

Digalakis, Vassilios; Murveit, Hy; Monaco, Peter; Neumeyer, Leo; Sankar, Ananth

1994-12-01

The goal of SRI's consistency modeling project is to improve the raw acoustic modeling component of SRI's DECIPHER speech recognition system and develop consistency modeling technology. Consistency modeling aims to reduce the number of improper independence assumptions used in traditional speech recognition algorithms so that the resulting speech recognition hypotheses are more self-consistent and, therefore, more accurate. At the initial stages of this effort, SRI focused on developing the appropriate base technologies for consistency modeling. We first developed the Progressive Search technology that allowed us to perform large-vocabulary continuous speech recognition (LVCSR) experiments. Since its conception and development at SRI, this technique has been adopted by most laboratories, including other ARPA contracting sites, doing research on LVSR. Another goal of the consistency modeling project is to attack difficult modeling problems, when there is a mismatch between the training and testing phases. Such mismatches may include outlier speakers, different microphones and additive noise. We were able to either develop new, or transfer and evaluate existing, technologies that adapted our baseline genonic HMM recognizer to such difficult conditions.

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

OpenAIRE

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.

2018-01-01

International audience; Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code [V. Grandgirard et al., Comp. Phys. Commun. 207, 35 (2016)]. 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 likely relevant for tungsten, the standard expression of the neoclassical impurity flux is shown t...

Comparison of squashing and self-consistent input-output models of quantum feedback

Science.gov (United States)

Peřinová, V.; Lukš, A.; Křepelka, J.

2018-03-01

The paper (Yanagisawa and Hope, 2010) opens with two ways of analysis of a measurement-based quantum feedback. The scheme of the feedback includes, along with the homodyne detector, a modulator and a beamsplitter, which does not enable one to extract the nonclassical field. In the present scheme, the beamsplitter is replaced by the quantum noise evader, which makes it possible to extract the nonclassical field. We re-approach the comparison of two models related to the same scheme. The first one admits that in the feedback loop between the photon annihilation and creation operators, unusual commutation relations hold. As a consequence, in the feedback loop, squashing of the light occurs. In the second one, the description arrives at the feedback loop via unitary transformations. But it is obvious that the unitary transformation which describes the modulator changes even the annihilation operator of the mode which passes by the modulator which is not natural. The first model could be called "squashing model" and the second one could be named "self-consistent model". Although the predictions of the two models differ only a little and both the ways of analysis have their advantages, they have also their drawbacks and further investigation is possible.

Self-consistent, relativistic, ferromagnetic band structure of gadolinium

International Nuclear Information System (INIS)

Harmon, B.N.; Schirber, J.; Koelling, D.D.

1977-01-01

An initial self-consistent calculation of the ground state magnetic band structure of gadolinium is described. A linearized APW method was used which included all single particle relativistic effects except spin-orbit coupling. The spin polarized potential was obtained in the muffin-tin form using the local spin density approximation for exchange and correlation. The most striking and unorthodox aspect of the results is the position of the 4f spin-down ''bands'' which are required to float just on top of the Fermi level in order to obtain convergence. If the 4f states (l = 3 resonance) are removed from the occupied region of the conduction bands the magnetic moment is approximately .75 μ/sub B//atom; however, as the 4f spin-down states are allowed to find their own position they hybridize with the conduction bands at the Fermi level and the moment becomes smaller. Means of improving the calculation are discussed

Zero Temperature Hope Calculations

International Nuclear Information System (INIS)

Rozsnyai, B. F.

2002-01-01

The primary purpose of the HOPE code is to calculate opacities over a wide temperature and density range. It can also produce equation of state (EOS) data. Since the experimental data at the high temperature region are scarce, comparisons of predictions with the ample zero temperature data provide a valuable physics check of the code. In this report we show a selected few examples across the periodic table. Below we give a brief general information about the physics of the HOPE code. The HOPE code is an ''average atom'' (AA) Dirac-Slater self-consistent code. The AA label in the case of finite temperature means that the one-electron levels are populated according to the Fermi statistics, at zero temperature it means that the ''aufbau'' principle works, i.e. no a priory electronic configuration is set, although it can be done. As such, it is a one-particle model (any Hartree-Fock model is a one particle model). The code is an ''ion-sphere'' model, meaning that the atom under investigation is neutral within the ion-sphere radius. Furthermore, the boundary conditions for the bound states are also set at the ion-sphere radius, which distinguishes the code from the INFERNO, OPAL and STA codes. Once the self-consistent AA state is obtained, the code proceeds to generate many-electron configurations and proceeds to calculate photoabsorption in the ''detailed configuration accounting'' (DCA) scheme. However, this last feature is meaningless at zero temperature. There is one important feature in the HOPE code which should be noted; any self-consistent model is self-consistent in the space of the occupied orbitals. The unoccupied orbitals, where electrons are lifted via photoexcitation, are unphysical. The rigorous way to deal with that problem is to carry out complete self-consistent calculations both in the initial and final states connecting photoexcitations, an enormous computational task. The Amaldi correction is an attempt to address this problem by distorting the

Self-consistent density functional calculation of the image potential at a metal surface

International Nuclear Information System (INIS)

Jung, J; Alvarellos, J E; Chacon, E; GarcIa-Gonzalez, P

2007-01-01

It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z 0 ), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z 0 , and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description

Self-consistent density functional calculation of the image potential at a metal surface

Energy Technology Data Exchange (ETDEWEB)

Jung, J [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Alvarellos, J E [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain); Chacon, E [Instituto de Ciencias de Materiales de Madrid, Consejo Superior de Investigaciones CientIficas, E-28049 Madrid (Spain); GarcIa-Gonzalez, P [Departamento de Fisica Fundamental, Universidad Nacional de Educacion a Distancia, Apartado 60141, 28080 Madrid (Spain)

2007-07-04

It is well known that the exchange-correlation (XC) potential at a metal surface has an image-like asymptotic behaviour given by -1/4(z-z{sub 0}), where z is the coordinate perpendicular to the surface. Using a suitable fully non-local functional prescription, we evaluate self-consistently the XC potential with the correct image behaviour for simple jellium surfaces in the range of metallic densities. This allows a proper comparison between the corresponding image-plane position, z{sub 0}, and other related quantities such as the centroid of an induced charge by an external perturbation. As a by-product, we assess the routinely used local density approximation when evaluating electron density profiles, work functions, and surface energies by focusing on the XC effects included in the fully non-local description.

A relativistic self-consistent model for studying enhancement of space charge limited field emission due to counter-streaming ions

International Nuclear Information System (INIS)

Lin, M. C.; Lu, P. S.; Chang, P. C.; Ragan-Kelley, B.; Verboncoeur, J. P.

2014-01-01

Recently, field emission has attracted increasing attention despite the practical limitation that field emitters operate below the Child-Langmuir space charge limit. By introducing counter-streaming ion flow to neutralize the electron charge density, the space charge limited field emission (SCLFE) current can be dramatically enhanced. In this work, we have developed a relativistic self-consistent model for studying the enhancement of SCLFE by a counter-streaming ion current. The maximum enhancement is found when the ion effect is saturated, as shown analytically. The solutions in non-relativistic, intermediate, and ultra-relativistic regimes are obtained and verified with 1-D particle-in-cell simulations. This self-consistent model is general and can also serve as a benchmark or comparison for verification of simulation codes, as well as extension to higher dimensions

A Combined Self-Consistent Method to Estimate the Effective Properties of Polypropylene/Calcium Carbonate Composites

Directory of Open Access Journals (Sweden)

Zhongqiang Xiong

2018-01-01

Full Text Available In this work, trying to avoid difficulty of application due to the irregular filler shapes in experiments, self-consistent and differential self-consistent methods were combined to obtain a decoupled equation. The combined method suggests a tenor γ independent of filler-contents being an important connection between high and low filler-contents. On one hand, the constant parameter can be calculated by Eshelby’s inclusion theory or the Mori–Tanaka method to predict effective properties of composites coinciding with its hypothesis. On the other hand, the parameter can be calculated with several experimental results to estimate the effective properties of prepared composites of other different contents. In addition, an evaluation index σ f ′ of the interactional strength between matrix and fillers is proposed based on experiments. In experiments, a hyper-dispersant was synthesized to prepare polypropylene/calcium carbonate (PP/CaCO3 composites up to 70 wt % of filler-content with dispersion, whose dosage was only 5 wt % of the CaCO3 contents. Based on several verifications, it is hoped that the combined self-consistent method is valid for other two-phase composites in experiments with the same application progress as in this work.

Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

Directory of Open Access Journals (Sweden)

Tang C.

2012-01-01

Full Text Available The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

Comprehensive and fully self-consistent modeling of modern semiconductor lasers

International Nuclear Information System (INIS)

Nakwaski, W.; Sarzał, R. P.

2016-01-01

The fully self-consistent model of modern semiconductor lasers used to design their advanced structures and to understand more deeply their properties is given in the present paper. Operation of semiconductor lasers depends not only on many optical, electrical, thermal, recombination, and sometimes mechanical phenomena taking place within their volumes but also on numerous mutual interactions between these phenomena. Their experimental investigation is quite complex, mostly because of miniature device sizes. Therefore, the most convenient and exact method to analyze expected laser operation and to determine laser optimal structures for various applications is to examine the details of their performance with the aid of a simulation of laser operation in various considered conditions. Such a simulation of an operation of semiconductor lasers is presented in this paper in a full complexity of all mutual interactions between the above individual physical processes. In particular, the hole-burning effect has been discussed. The impacts on laser performance introduced by oxide apertures (their sizes and localization) have been analyzed in detail. Also, some important details concerning the operation of various types of semiconductor lasers are discussed. The results of some applications of semiconductor lasers are shown for successive laser structures. (paper)

Calculation models for a nuclear reactor

International Nuclear Information System (INIS)

Tashanii, Ahmed Ali

2010-01-01

Determination of different parameters of nuclear reactors requires neutron transport calculations. Due to complicity of geometry and material composition of the reactor core, neutron calculations were performed for simplified models of the real arrangement. In frame of the present work two models were used for calculations. First, an elementary cell model was used to prepare cross section data set for a homogenized-core reactor model. The homogenized-core reactor model was then used to perform neutron transport calculation. The nuclear reactor is a tank-shaped thermal reactor. The semi-cylindrical core arrangement consists of aluminum made fuel bundles immersed in water which acts as a moderator as well as a coolant. Each fuel bundle consists of aluminum cladded fuel rods arranged in square lattices. (author)

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

Science.gov (United States)

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.

Enriching Elementary Quantum Mechanics with the Computer: Self-Consistent Field Problems in One Dimension

Science.gov (United States)

Bolemon, Jay S.; Etzold, David J.

1974-01-01

Discusses the use of a small computer to solve self-consistent field problems of one-dimensional systems of two or more interacting particles in an elementary quantum mechanics course. Indicates that the calculation can serve as a useful introduction to the iterative technique. (CC)

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

Energy Technology Data Exchange (ETDEWEB)

Lyutorovich, N.; Tselyaev, V. [Physical Faculty, St. Petersburg State University, RU-198504 St. Petersburg (Russian Federation); Speth, J., E-mail: J.Speth@fz-juelich.de [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Krewald, S.; Grümmer, F. [Institut für Kernphysik, Forschungszentrum Jülich, D-52425 Jülich (Germany); Reinhard, P.-G. [Institut für Theoretische Physik II, Universität Erlangen-Nürnberg, D-91058 Erlangen (Germany)

2015-10-07

We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA) and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA). All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

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

International Nuclear Information System (INIS)

Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang

2015-01-01

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

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

Science.gov (United States)

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.

Self-consistent approximations beyond the CPA: Part II

International Nuclear Information System (INIS)

Kaplan, T.; Gray, L.J.

1982-01-01

This paper concentrates on a self-consistent approximation for random alloys developed by Kaplan, Leath, Gray, and Diehl. The construction of the augmented space formalism for a binary alloy is sketched, and the notation to be used derived. Using the operator methods of the augmented space, the self-consistent approximation is derived for the average Green's function, and for evaluating the self-energy, taking into account the scattering by clusters of excitations. The particular cluster approximation desired is derived by treating the scattering by the excitations with S /SUB T/ exactly. Fourier transforms on the disorder-space clustersite labels solve the self-consistent set of equations. Expansion to short range order in the alloy is also discussed. A method to reduce the problem to a computationally tractable form is described

Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

International Nuclear Information System (INIS)

Akdim, Brahim; Pachter, Ruth; Naik, Rajesh R.

2015-01-01

In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices

Multielectron transitions following heavy ion excitation: a comparison of self-consistent field calculations with experiment

International Nuclear Information System (INIS)

Hodge, W.L. Jr.

1976-01-01

A multielectron transition is an atomic transition in which two or three electrons change their states and a single photon is emitted. Although the mechanism was postulated in the thirties and observed in optical spectra, little research has been done since then. Experiments using heavy ion accelerators have measured satellite lines lower in energy than the Kα 12 energy and higher in energy than the Kβ satellite structure. These transitions are multielectron transitions. Experimental spectra of x-ray transitions induced by heavy ion bombardment are presented, and the experimental energies are compared to Hartree-Fock transition energies. The transitions observed lower in energy than the Kα line are two electron--one photon radiative Auger and three electron--one photon radiative electron rearrangement transitions. Experimental data taken at other laboratories have measured satellite lines higher in energy than the Kβ satellite structure. Relativistic Dirac-Fock transition energies will be compared to the experimental energies and the transitions will be shown to be two electron--one photon x-ray transitions. Heavy ion bombardment creates multiple inner shell vacancies so numerous that the satellite lines can be more intense than the diagram lines. Theoretical transition energies from five different self-consistent field atomic physics computer programs will be compared to the Kα satellite and Kα hypersatellite transitions of calcium. Transition energies from Declaux's relativistic Dirac-Fock program will be compared to the diagram lines of uranium and to other theoretical K x-ray transition energies of Z = 120. A discussion of how to calculate the term energies of a given configuration using the Slater F and G integrals is included

Smaller self-inflating bags produce greater guideline consistent ventilation in simulated cardiopulmonary resuscitation.

Science.gov (United States)

Nehme, Ziad; Boyle, Malcolm J

2009-02-20

Suboptimal bag ventilation in cardiopulmonary resuscitation (CPR) has demonstrated detrimental physiological outcomes for cardiac arrest patients. In light of recent guideline changes for resuscitation, there is a need to identify the efficacy of bag ventilation by prehospital care providers. The objective of this study was to evaluate bag ventilation in relation to operator ability to achieve guideline consistent ventilation rate, tidal volume and minute volume when using two different capacity self-inflating bags in an undergraduate paramedic cohort. An experimental study using a mechanical lung model and a simulated adult cardiac arrest to assess the ventilation ability of third year Monash University undergraduate paramedic students. Participants were instructed to ventilate using 1600 ml and 1000 ml bags for a length of two minutes at the correct rate and tidal volume for a patient undergoing CPR with an advanced airway. Ventilation rate and tidal volume were recorded using an analogue scale with mean values calculated. Ethics approval was granted. Suboptimal ventilation with the use of conventional 1600 ml bag was common, with 77% and 97% of participants unable to achieve guideline consistent ventilation rates and tidal volumes respectively. Reduced levels of suboptimal ventilation arouse from the use of the smaller bag with a 27% reduction in suboptimal tidal volumes (p = 0.015) and 23% reduction in suboptimal minute volumes (p = 0.045). Smaller self-inflating bags reduce the incidence of suboptimal tidal volumes and minute volumes and produce greater guideline consistent results for cardiac arrest patients.

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

Energy Technology Data Exchange (ETDEWEB)

Wu, Xufen [CAS Key Laboratory for Research in Galaxies and Cosmology, Department of Astronomy, University of Science and Technology of China, Hefei, 230026 (China); Wang, Yougang [Key Laboratory of Computational Astrophysics, National Astronomical Observatories, Chinese Academy of Sciences, Beijing, 100012 (China); Feix, Martin [CNRS, UMR 7095 and UPMC, Institut d’Astrophysique de Paris, 98 bis Boulevard Arago, F-75014 Paris (France); Zhao, HongSheng, E-mail: xufenwu@ustc.edu.cn [School of Physics and Astronomy, University of St Andrews, North Haugh, Fife, KY16 9SS (United Kingdom)

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.

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

Science.gov (United States)

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-consistent calculation of the longitudinal NMR for the Balian--Werthamer and Anderson--Brinkman--Morel states of superfluid 3He

International Nuclear Information System (INIS)

Tewordt, L.; Fay, D.; Doerre, P.; Einzel, D.

1975-01-01

The general equations of motion for the Green's functions and correlation functions and the associated conservation laws for an anisotropic superfluid are derived. This leads to a simple commutator relation for the total angular momentum of the system and the p-wave pair amplitude. The longitudinal NMR frequencies for both the Balian--Werthamer (BW) and Anderson--Brinkman--Morel (ABM) states are calculated rigorously within the self-consistent random phase approximation scheme, taking account of all the degrees of freedom of the complex fluctuations of the order parameter (18 components) and their couplings via the dipole interactions. The results for the low-frequency resonances (ω much less than Δ) are in agreement with those of Leggett except in the vicinity of T/sub c/. In addition, in the presence of the dipole interaction, we find longitudinal resonances at ω = (8/5)/sup 1/2/Δ and ω = 2/sup 1/2/Δ for the BW and ABM states, respectively. (2 figures)

RPA method based on the self-consistent cranking model for 168Er and 158Dy

International Nuclear Information System (INIS)

Kvasil, J.; Cwiok, S.; Chariev, M.M.; Choriev, B.

1983-01-01

The low-lying nuclear states in 168 Er and 158 Dy are analysed within the random phase approximation (RPA) method based on the self-consistent cranking model (SCCM). The moment of inertia, the value of chemical potential, and the strength constant k 1 have been obtained from the symmetry condition. The pairing strength constants Gsub(tau) have been determined from the experimental values of neutron and proton pairing energies for nonrotating nuclei. A quite good agreement with experimental energies of states with positive parity was obtained without introducing the two-phonon vibrational states

Geometry and time scales of self-consistent orbits in a modified SU(2) model

International Nuclear Information System (INIS)

Jezek, D.M.; Hernandez, E.S.; Solari, H.G.

1986-01-01

We investigate the time-dependent Hartree-Fock flow pattern of a two-level many fermion system interacting via a two-body interaction which does not preserve the parity symmetry of standard SU(2) models. The geometrical features of the time-dependent Hartree-Fock energy surface are analyzed and a phase instability is clearly recognized. The time evolution of one-body observables along self-consistent and exact trajectories are examined together with the overlaps between both orbits. Typical time scales for the determinantal motion can be set and the validity of the time-dependent Hartree-Fock approach in the various regions of quasispin phase space is discussed

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

Science.gov (United States)

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.

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)

Energy Technology Data Exchange (ETDEWEB)

Yokogawa, D., E-mail: d.yokogawa@chem.nagoya-u.ac.jp [Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602 (Japan)

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.

Self-consistent calculation of the weak constants in the parity nonconserving nuclear forces. Effective PNC hamiltonian in SU(2)sub(L)xU(1)xSU(3)sub(c). PNC in the πNN vertex

International Nuclear Information System (INIS)

Dubovik, V.M.; Zenkin, S.V.

1983-01-01

On the basis of the total effective Hamiltonian of the parity nonconserving (PNC) hadron-hadron interactions found within the standard model SU(2)sUb(L)XU(1)xSU(3)sub(c) in all orders of the leading logarithms allowing for the difference of quark mass scales (msub(c)>>msub(u, d, s)) the PNC πNN vertex generating the long-range part of the PNC nuclear forces is considered. The origin and the methods of calculation of various contributions to this vertex with a special attention to possible artifacts of these methods is anatyzed. Within the self-consistence calculational framework partly including the MIT bag model the total value of the constant hsub(π) determining the PNC πNN vertex is evaluated. Value of hsub(π) (approximately 1.3x10 -7 ) is 2-4 times as small as previous estimates and does not contradict the experimental data

Programs OPTMAN and SHEMMAN Version 6 (1999) - Coupled-Channels optical model and collective nuclear structure calculation -

Energy Technology Data Exchange (ETDEWEB)

Chang, Jong Hwa; Lee, Jeong Yeon; Lee, Young Ouk; Sukhovitski, Efrem Sh [Korea Atomic Energy Research Institute, Taejeon (Korea)

2000-01-01

Programs SHEMMAN and OPTMAN (Version 6) have been developed for determinations of nuclear Hamiltonian parameters and for optical model calculations, respectively. The optical model calculations by OPTMAN with coupling schemes built on wave functions functions of non-axial soft-rotator are self-consistent, since the parameters of the nuclear Hamiltonian are determined by adjusting the energies of collective levels to experimental values with SHEMMAN prior to the optical model calculation. The programs have been installed at Nuclear Data Evaluation Laboratory of KAERI. This report is intended as a brief manual of these codes. 43 refs., 9 figs., 1 tabs. (Author)

Isoscalar and isovector giant resonances in a self-consistent phonon coupling approach

Directory of Open Access Journals (Sweden)

N. Lyutorovich

2015-10-01

Full Text Available We present fully self-consistent calculations of isoscalar giant monopole and quadrupole as well as isovector giant dipole resonances in heavy and light nuclei. The description is based on Skyrme energy-density functionals determining the static Hartree–Fock ground state and the excitation spectra within random-phase approximation (RPA and RPA extended by including the quasiparticle-phonon coupling at the level of the time-blocking approximation (TBA. All matrix elements were derived consistently from the given energy-density functional and calculated without any approximation. As a new feature in these calculations, the single-particle continuum was included thus avoiding the artificial discretization usually implied in RPA and TBA. The step to include phonon coupling in TBA leads to small, but systematic, down shifts of the centroid energies of the giant resonances. These shifts are similar in size for all Skyrme parametrizations investigated here. After all, we demonstrate that one can find Skyrme parametrizations which deliver a good simultaneous reproduction of all three giant resonances within TBA.

Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks

International Nuclear Information System (INIS)

Park, Jong-Kyu; Logan, Nikolas C.

2017-01-01

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 for 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.

On self-consistent ray-tracing and Fokker-Planck modeling of the hard X-ray emission during lower-hybrid current driven in Tokamaks

International Nuclear Information System (INIS)

Bizarro, J.P.; Peysson, Y.; Bonoli, P.T.; Carrasco, J.; Dudok de Wit, T.; Fuchs, V.; Hoang, G.T.; Litaudon, X.; Moreau, D.; Pocheau, C.; Shkarofsky, I.P.

1993-04-01

A detailed investigation is presented on the ability of combined ray-tracing and Fokker-Planck calculations to predict the hard x-ray (HXR) emission during lower-hybrid (LH) current drive in tokamaks when toroidally induced-ray-stochasticity is important. A large number of rays is used and the electron distribution function is obtained by self-consistently iterating the appropriate LH power deposition and Fokker-Planck calculations. Most of the experimentally observed features of the HXR emission are correctly predicted. It is found that corrections due to radial diffusion of suprathermal electrons and to radiation scattering by the inner wall can be significant

Pressure variation of the valence band width in Ge: A self-consistent GW study

DEFF Research Database (Denmark)

Modak, Paritosh; Svane, Axel; Christensen, Niels Egede

2009-01-01

. In the present work we report results of quasiparticle self-consistent GW  (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for diamond Ge...

Self-consistent normal ordering of gauge field theories

International Nuclear Information System (INIS)

Ruehl, W.

1987-01-01

Mean-field theories with a real action of unconstrained fields can be self-consistently normal ordered. This leads to a considerable improvement over standard mean-field theory. This concept is applied to lattice gauge theories. First an appropriate real action mean-field theory is constructed. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean-field theory are derived. (author). 4 refs

Spontaneous symmetry breaking and self-consistent equations for the free-energy

International Nuclear Information System (INIS)

Lovesey, S.W.

1980-03-01

A variational procedure for the free-energy is used to derive self-consistent equations that allow for spontaneous symmetry breaking. For an N-component phi 4 -model the equations are identical to those obtained by summing all loops to order 1/N. (author)

Smaller self-inflating bags produce greater guideline consistent ventilation in simulated cardiopulmonary resuscitation

Directory of Open Access Journals (Sweden)

Boyle Malcolm J

2009-02-01

Full Text Available Abstract Background Suboptimal bag ventilation in cardiopulmonary resuscitation (CPR has demonstrated detrimental physiological outcomes for cardiac arrest patients. In light of recent guideline changes for resuscitation, there is a need to identify the efficacy of bag ventilation by prehospital care providers. The objective of this study was to evaluate bag ventilation in relation to operator ability to achieve guideline consistent ventilation rate, tidal volume and minute volume when using two different capacity self-inflating bags in an undergraduate paramedic cohort. Methods An experimental study using a mechanical lung model and a simulated adult cardiac arrest to assess the ventilation ability of third year Monash University undergraduate paramedic students. Participants were instructed to ventilate using 1600 ml and 1000 ml bags for a length of two minutes at the correct rate and tidal volume for a patient undergoing CPR with an advanced airway. Ventilation rate and tidal volume were recorded using an analogue scale with mean values calculated. Ethics approval was granted. Results Suboptimal ventilation with the use of conventional 1600 ml bag was common, with 77% and 97% of participants unable to achieve guideline consistent ventilation rates and tidal volumes respectively. Reduced levels of suboptimal ventilation arouse from the use of the smaller bag with a 27% reduction in suboptimal tidal volumes (p = 0.015 and 23% reduction in suboptimal minute volumes (p = 0.045. Conclusion Smaller self-inflating bags reduce the incidence of suboptimal tidal volumes and minute volumes and produce greater guideline consistent results for cardiac arrest patients.

Application of the adiabatic self-consistent collective coordinate method to a solvable model of prolate-oblate shape coexistence

International Nuclear Information System (INIS)

Kobayasi, Masato; Matsuyanagi, Kenichi; Nakatsukasa, Takashi; Matsuo, Masayuki

2003-01-01

The adiabatic self-consistent collective coordinate method is applied to an exactly solvable multi-O(4) model that is designed to describe nuclear shape coexistence phenomena. The collective mass and dynamics of large amplitude collective motion in this model system are analyzed, and it is shown that the method yields a faithful description of tunneling motion through a barrier between the prolate and oblate local minima in the collective potential. The emergence of the doublet pattern is clearly described. (author)

Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach

International Nuclear Information System (INIS)

Atenco A, N.; Perez R, F.; Makarov, N.M.

2005-01-01

A theory for calculating the relaxation frequency ν and the shift δ ω of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R C for the well width fluctuations is much larger than the exciton radius a 0 (R C >> a 0 ). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al 0.3 Ga 0.7 As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of ν and δ ω be quite realistic. In particular, the relaxation frequency ν for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency ω 0 , while the surface-induced resonance shift δ ω vanishes near ω 0 , and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs

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

Science.gov (United States)

Wellens, Thomas; Jalabert, Rodolfo A.

2016-10-01

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

Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

Science.gov (United States)

Scribano, Yohann; Lauvergnat, David M; Benoit, David M

2010-09-07

In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

Parquet equations for numerical self-consistent-field theory

International Nuclear Information System (INIS)

Bickers, N.E.

1991-01-01

In recent years increases in computational power have provided new motivation for the study of self-consistent-field theories for interacting electrons. In this set of notes, the so-called parquet equations for electron systems are derived pedagogically. The principal advantages of the parquet approach are outlined, and its relationship to simpler self-consistent-field methods, including the Baym-Kadanoff technique, is discussed in detail. (author). 14 refs, 9 figs

Liking for Evaluators: Consistency and Self-Esteem Theories

Science.gov (United States)

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)

Calculation of self-diffusion coefficients in iron

Directory of Open Access Journals (Sweden)

Baohua Zhang

2014-01-01

Full Text Available On the basis of available P-V-T equation of state of iron, the temperature and pressure dependence of self-diffusion coefficients in iron polymorphs (α, δ, γ and ɛ phases have been successfully reproduced in terms of the bulk elastic and expansivity data by means of a thermodynamical model that interconnects point defects parameters with bulk properties. The calculated diffusion parameters, such as self-diffusion coefficient, activation energy and activation volume over a broad temperature range (500-2500 K and pressure range (0-100 GPa, compare favorably well with experimental or theoretical ones when the uncertainties are considered.

Self-consistent cluster theories for alloys with diagonal and off-diagonal disorder

International Nuclear Information System (INIS)

Gonis, A.; Garland, J.W.

1978-01-01

The molecular coherent-potential approximation (MCPA) and other, simpler cluster approximations for disordered alloys are studied both analytically and numerically for alloys with diagonal and off-diagonal disorder (ODD). First, the MCPA for alloys with only diagonal disorder is rederived within the interactor formalism of Blackman, Esterling, and Berk. This formalism, which simplifies the numerical implementation of the MCPA, is then used to generalize the MCPA so as to take account of ODD. It is shown that the analytic properties of the MCPA are preserved under this generalization. Also, two computationally simple cluster approximations, the self-consistent central-site approximation (SCCSA) and the self-consistent boundary-site approximation (SCBSA), are generalized to include the effects of ODD. It is shown that for one-dimensional systems with only nearest-neighbor hopping the SCBSA yields Green's functions which are identical to those given by the MCPA and thus are analytic, even in the presence of ODD. Finally, the results of numerical calculations are reported for one-dimensional systems with only nearest-neighbor hopping but with both diagonal and off-diagonal disorder. These calculations were performed using the single-site approximation of Blackman, Esterling, and Berk and three different cluster approximations: the multishell method previously proposed by the authors, the SCCSA, and the SCBSA. The results of these calculations are compared with exact results and with previous results obtained using the truncated t-matix approximation and the recent method of Kaplan and Gray. These comparisons suggest that the multishell method and the generalization of the SCBSA given in this paper are more efficient and accurate for the calculation of densities of states for systems with ODD. On the other hand, as expected, the SCCSA was found to yield severely nonanalytic results for the values of band parameters used

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

Science.gov (United States)

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.

Simulations of Turbulence in Tokamak Edge and Effects of Self-Consistent Zonal Flows

Science.gov (United States)

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.

A new approach to the electron self energy calculation

International Nuclear Information System (INIS)

Persson, H.; Lindgren, I.; Salomonson, S.

1993-01-01

We present a new practical way to calculate the first order self energy in any model potential (local or non-local). The main idea is to introduce a new straightforward way of renormalization to avoid the usual potential expansion implying a large number of diagrams in higher order QED effects. The renormalization procedure is based on defining the divergent mass term in coordinate space and decomposing it into a divergent sum over finite partial wave contributions. The unrenormalized bound self energy is equally decomposed into a partial wave (l) sum. For each partial wave the difference is taken and the sum becomes convergent. The comparably rapid asymptotic behaviour of the method is l -3 . The method is applied to lithium-like uranium, and the self energy in a Coulomb field, the finite nucleus effect and the screened self energy is calculated to an accuracy of at least one tenth of an eV. (orig.)

Application of a general self-consistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W

International Nuclear Information System (INIS)

Chan, C.T.; Vanderbilt, D.; Louie, S.G.; Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720)

1986-01-01

We present a general self-consistency procedure formulated in momentum space for electronic structure and total-energy calculations of crystalline solids. It is shown that both the charge density and the change in the Hamiltonian matrix elements in each iteration can be calculated in a straight-forward fashion once a set of overlap matrices is computed. The present formulation has the merit of bringing the self-consistency problem for different basis sets to the same footing. The scheme is used to extend a first-principles pseudopotential linear combination of Gaussian orbitals method to full point-by-point self-consistency, without refitting of potentials. It is shown that the set of overlap matrices can be calculated very efficiently if we exploit the translational and space-group symmetries of the system under consideration. This scheme has been applied to study the structural and electronic properties of Si and W, prototypical systems of very different bonding properties. The results agree well with experiment and other calculations. The fully self-consistent results are compared with those obtained by a variational procedure [J. R. Chelikowsky and S. G. Louie, Phys. Rev. B 29, 3470 (1984)]. We find that the structural properties for bulk Si and W (both systems have no interatomic charge transfer) can be treated accurately by the variational procedure. However, full self-consistency is needed for an accurate description of the band energies

A Self-Consistent Fault Slip Model for the 2011 Tohoku Earthquake and Tsunami

Science.gov (United States)

Yamazaki, Yoshiki; Cheung, Kwok Fai; Lay, Thorne

2018-02-01

The unprecedented geophysical and hydrographic data sets from the 2011 Tohoku earthquake and tsunami have facilitated numerous modeling and inversion analyses for a wide range of dislocation models. Significant uncertainties remain in the slip distribution as well as the possible contribution of tsunami excitation from submarine slumping or anelastic wedge deformation. We seek a self-consistent model for the primary teleseismic and tsunami observations through an iterative approach that begins with downsampling of a finite fault model inverted from global seismic records. Direct adjustment of the fault displacement guided by high-resolution forward modeling of near-field tsunami waveform and runup measurements improves the features that are not satisfactorily accounted for by the seismic wave inversion. The results show acute sensitivity of the runup to impulsive tsunami waves generated by near-trench slip. The adjusted finite fault model is able to reproduce the DART records across the Pacific Ocean in forward modeling of the far-field tsunami as well as the global seismic records through a finer-scale subfault moment- and rake-constrained inversion, thereby validating its ability to account for the tsunami and teleseismic observations without requiring an exotic source. The upsampled final model gives reasonably good fits to onshore and offshore geodetic observations albeit early after-slip effects and wedge faulting that cannot be reliably accounted for. The large predicted slip of over 20 m at shallow depth extending northward to 39.7°N indicates extensive rerupture and reduced seismic hazard of the 1896 tsunami earthquake zone, as inferred to varying extents by several recent joint and tsunami-only inversions.

Calculation of β-decay rates in a relativistic model with momentum-dependent self-energies

International Nuclear Information System (INIS)

Marketin, T.; Vretenar, D.; Ring, P.

2007-01-01

The relativistic proton-neutron quasiparticle random phase approximation (PN-RQRPA) is applied in the calculation of β-decay half-lives of neutron-rich nuclei in the Z≅28 and Z≅50 regions. The study is based on the relativistic Hartree-Bogoliubov calculation of nuclear ground states, using effective Lagrangians with density-dependent meson-nucleon couplings, and also extended by the inclusion of couplings between the isoscalar meson fields and the derivatives of the nucleon fields. This leads to a linear momentum dependence of the scalar and vector nucleon self-energies. The residual QRPA interaction in the particle-hole channel includes the π+ρ exchange plus a Landau-Migdal term. The finite-range Gogny interaction is employed in the T=1 pairing channel, and the model also includes a proton-neutron particle-particle interaction. The results are compared with available data, and it is shown that an extension of the standard relativistic mean-field framework to include momentum-dependent nucleon self-energies naturally leads to an enhancement of the effective (Landau) nucleon mass, and thus to an improved PN-QRPA description of β - -decay rates

A multichannel model for the self-consistent analysis of coherent transport in graphene nanoribbons.

Science.gov (United States)

Mencarelli, Davide; Pierantoni, Luca; Farina, Marco; Di Donato, Andrea; Rozzi, Tullio

2011-08-23

In this contribution, we analyze the multichannel coherent transport in graphene nanoribbons (GNRs) by a scattering matrix approach. We consider the transport properties of GNR devices of a very general form, involving multiple bands and multiple leads. The 2D quantum transport over the whole GNR surface, described by the Schrödinger equation, is strongly nonlinear as it implies calculation of self-generated and externally applied electrostatic potentials, solutions of the 3D Poisson equation. The surface charge density is computed as a balance of carriers traveling through the channel at all of the allowed energies. Moreover, formation of bound charges corresponding to a discrete modal spectrum is observed and included in the model. We provide simulation examples by considering GNR configurations typical for transistor devices and GNR protrusions that find an interesting application as cold cathodes for X-ray generation. With reference to the latter case, a unified model is required in order to couple charge transport and charge emission. However, to a first approximation, these could be considered as independent problems, as in the example. © 2011 American Chemical Society

Fission cross-section calculations and the multi-modal fission model

International Nuclear Information System (INIS)

Hambsch, F.J.

2004-01-01

New, self consistent, neutron-induced reaction cross section calculations for 235,238 U, 237 Np have been performed. The statistical model code STATIS was improved to take into account the multimodality of the fission process. The three most dominant fission modes, the two asymmetric standards I (S1) and standard II (S2) modes and the symmetric superlong (SL) mode have been taken into account. De-convoluted fission cross sections for those modes for 235,238 U(n,f) and 237 Np(n,f) based on experimental branching ratios, were calculated for the first time up to the second chance fission threshold. For 235 U(n,f), the calculations being made up to 28 MeV incident neutron energy, higher fission chances have been considered. This implied the need for additional calculations for the neighbouring isotopes. As a side product also mass yield distributions could be calculated at energies hitherto not accessible by experiment. Experimental validation of the predictions is being envisaged

Self-consistent model of the Rayleigh--Taylor instability in ablatively accelerated laser plasma

International Nuclear Information System (INIS)

Bychkov, V.V.; Golberg, S.M.; Liberman, M.A.

1994-01-01

A self-consistent approach to the problem of the growth rate of the Rayleigh--Taylor instability in laser accelerated targets is developed. The analytical solution of the problem is obtained by solving the complete system of the hydrodynamical equations which include both thermal conductivity and energy release due to absorption of the laser light. The developed theory provides a rigorous justification for the supplementary boundary condition in the limiting case of the discontinuity model. An analysis of the suppression of the Rayleigh--Taylor instability by the ablation flow is done and it is found that there is a good agreement between the obtained solution and the approximate formula σ = 0.9√gk - 3u 1 k, where g is the acceleration, u 1 is the ablation velocity. This paper discusses different regimes of the ablative stabilization and compares them with previous analytical and numerical works

Mean fields and self consistent normal ordering of lattice spin and gauge field theories

International Nuclear Information System (INIS)

Ruehl, W.

1986-01-01

Classical Heisenberg spin models on lattices possess mean field theories that are well defined real field theories on finite lattices. These mean field theories can be self consistently normal ordered. This leads to a considerable improvement over standard mean field theory. This concept is carried over to lattice gauge theories. We construct first an appropriate real mean field theory. The equations determining the Gaussian kernel necessary for self-consistent normal ordering of this mean field theory are derived. (orig.)

Exciton spectrum of surface-corrugated quantum wells: the adiabatic self-consistent approach

Energy Technology Data Exchange (ETDEWEB)

Atenco A, N.; Perez R, F. [lnstituto de Fisica, Universidad Autonoma de Puebla, A.P. J-48, 72570 Puebla (Mexico); Makarov, N.M. [lnstituto de Ciencias, Universidad Autonoma de Puebla, Priv. 17 Norte No 3417, Col. San Miguel Hueyotlipan, 72050 Puebla (Mexico)

2005-07-01

A theory for calculating the relaxation frequency {nu} and the shift {delta} {omega} of exciton resonances in quantum wells with finite potential barriers and adiabatic surface disorder is developed. The adiabaticity implies that the correlation length R{sub C} for the well width fluctuations is much larger than the exciton radius a{sub 0} (R{sub C} >> a{sub 0}). Our theory is based on the self-consistent Green's function method, and therefore takes into account the inherent action of the exciton scattering on itself. The self-consistent approach is shown to describe quantitatively the sharp exciton resonance. It also gives the qualitatively correct resonance picture for the transition to the classical limit, as well as within the domain of the classical limit itself. We present and analyze results for h h-exciton in a GaAs quantum well with Al{sub 0.3} Ga{sub 0.7}As barriers. It is established that the self-consistency and finite height of potential barriers significantly influence on the line-shape of exciton resonances, and make the values of {nu} and {delta} {omega} be quite realistic. In particular, the relaxation frequency {nu} for the ground-state resonance has a broad, almost symmetric maximum near the resonance frequency {omega}{sub 0}, while the surface-induced resonance shift {delta} {omega} vanishes near {omega}{sub 0}, and has different signs on the sides of the exciton resonance. (Author) 43 refs., 4 figs.

Landau Damping and Anomalous Skin Effect in Low-pressure Gas Discharges: Self-consistent Treatment of Collisionless Heating

International Nuclear Information System (INIS)

Kaganovich, Igor D.; Polomarov, Oleg V.; Theodosiou, Constantine E.

2004-01-01

In low-pressure discharges, where the electron mean free path is larger or comparable with the discharge length, the electron dynamics is essentially nonlocal. Moreover, the electron energy distribution function (EEDF) deviates considerably from a Maxwellian. Therefore, an accurate kinetic description of the low-pressure discharges requires knowledge of the nonlocal conductivity operator and calculation of the non-Maxwellian EEDF. The previous treatments made use of simplifying assumptions: a uniform density profile and a Maxwellian EEDF. In the present study a self-consistent system of equations for the kinetic description of nonlocal, nonuniform, nearly collisionless plasmas of low-pressure discharges is reported. It consists of the nonlocal conductivity operator and the averaged kinetic equation for calculation of the non-Maxwellian EEDF. This system was applied to the calculation of collisionless heating in capacitively and inductively coupled plasmas. In particular, the importance of accounting for the nonuniform plasma density profile for computing the current density profile and the EEDF is demonstrated. The enhancement of collisionless heating due to the bounce resonance between the electron motion in the potential well and the external radio-frequency electric field is investigated. It is shown that a nonlinear and self-consistent treatment is necessary for the correct description of collisionless heating

A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

International Nuclear Information System (INIS)

Johnson, B. C.; Melosh, H. J.; Lisse, C. M.; Chen, C. H.; Wyatt, M. C.; Thebault, P.; Henning, W. G.; Gaidos, E.; Elkins-Tanton, L. T.; Bridges, J. C.; Morlok, A.

2012-01-01

Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10 19 kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at ∼6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that ∼10 47 molecules of SiO vapor are needed to explain an emission feature at ∼8 μm in the Spitzer IRS spectrum of HD 172555. We find that unless there are ∼10 48 atoms or 0.05 M ⊕ of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the ∼8 μm feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

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

International Nuclear Information System (INIS)

Miller, R.H.; Khazanov, G.V.

1993-01-01

The authors address the problem of the steady state confinement of plasma in a magnetic flux tube. They construct a steady state distribution function, under the assumption of no waves or collisions, using the kinematic constants of the motion, total energy and magnetic moment. The local particle densities are shown to be integrals over the equatorial distribution function for the particle of concern. The electric potential is determined by the imposition of quasineutrality. The authors show that their self consistent model produces potential drops which are consistent with the kinetic energy of the equatorially trapped particles. They comment on earlier work of Alfven and Faelthammar, and for a bi-Maxwellian distribution compare the results of the present model with the Alfven and Faelthammar model

Self consistent MHD modeling of the solar wind from polar coronal holes

International Nuclear Information System (INIS)

Stewart, G. A.; Bravo, S.

1996-01-01

We have developed a 2D self consistent MHD model for solar wind flow from antisymmetric magnetic geometries. We present results in the case of a photospheric magnetic field which has a dipolar configuration, in order to investigate some of the general characteristics of the wind at solar minimum. As in previous studies, we find that the magnetic configuration is that of a closed field region (a coronal helmet belt) around the solar equator, extending up to about 1.6 R · , and two large open field regions centred over the poles (polar coronal holes), whose magnetic and plasma fluxes expand to fill both hemispheres in interplanetary space. In addition, we find that the different geometries of the magnetic field lines across each hole (from the almost radial central polar lines to the highly curved border equatorial lines) cause the solar wind to have greatly different properties depending on which region it flows from. We find that, even though our simplified model cannot produce realistic wind values, we can obtain a polar wind that is faster, less dense and hotter than equatorial wind, and found that, close to the Sun, there exists a sharp transition between the two wind types. As these characteristics coincide with observations we conclude that both fast and slow solar wind can originate from coronal holes, fast wind from the centre, slow wind from the border

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture

International Nuclear Information System (INIS)

Yuan Jianmin

2002-01-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H 2 O), and CO 2 at a few temperatures and densities are presented

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

Science.gov (United States)

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

Self-consistent field theory of polymer-ionic molecule complexation

OpenAIRE

Nakamura, Issei; Shi, An-Chang

2010-01-01

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)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. 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 nBI are obtained, depending...

Self-consistent adjoint analysis for topology optimization of electromagnetic waves

Science.gov (United States)

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.

A self-consistent MoD-WM/MM structural refinement method: characterization of hydrogen bonding in the orytricha nova G-1uar

Energy Technology Data Exchange (ETDEWEB)

Batista, Enrique R [Los Alamos National Laboratory; Newcomer, Micharel B [YALE UNIV; Raggin, Christina M [YALE UNIV; Gascon, Jose A [YALE UNIV; Loria, J Patrick [YALE UNIV; Batista, Victor S [YALE UNIV

2008-01-01

This paper generalizes the MoD-QM/MM hybrid method, developed for ab initio computations of protein electrostatic potentials [Gasc6n, l.A.; Leung, S.S.F.; Batista, E.R.; Batista, V.S. J. Chem. Theory Comput. 2006,2, 175-186], as a practical algorithm for structural refinement of extended systems. The computational protocol involves a space-domain decomposition scheme for the formal fragmentation of extended systems into smaller, partially overlapping, molecular domains and the iterative self-consistent energy minimization of the constituent domains by relaxation of their geometry and electronic structure. The method accounts for mutual polarization of the molecular domains, modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) environment according to QM/MM hybrid methods. The method is applied to the description of benchmark models systems that allow for direct comparisons with full QM calculations, and subsequently applied to the structural characterization of the DNA Oxytricha nova Guanine quadruplex (G4). The resulting MoD-QM/MM structural model of the DNA G4 is compared to recently reported highresolution X-ray diffraction and NMR models, and partially validated by direct comparisons between {sup 1}H NMR chemical shifts that are highly sensitive to hydrogen-bonding and stacking interactions and the corresponding theoretical values obtained at the density functional theory DFT QM/MM (BH&H/6-31 G*:Amber) level in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self consistent-field (SCF) calculation of NMR chemical shifts.

Nuclear ground state properties and self-consistent calculations with the Skyrme interaction. II. S-D shell nuclei

International Nuclear Information System (INIS)

Flocard, H.

1975-04-01

Hartree-Fock results concerning the ground state properties of some S-D shell nuclei are discussed. Two different Skyrme interactions have been used. They both lead to good agreement with the experimental total binding energies, charge radii and multipole moments. In particular the observed prolate-oblate transitions occuring in the S-D shell are reproduced. The calculated spectroscopic factors are also shown to be consistent with experimental data [fr

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

Science.gov (United States)

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.

Generalized molecular orbital theory: a limited multiconfiguration self-consistent-field-theory

International Nuclear Information System (INIS)

Hall, M.B.

1981-01-01

The generalized molecular orbital (GMO) approach is a limited type of multiconfiguration self-consistent-field (MCSCF) calculation which divides the orbitals of a closed shell molecule into four shells: doubly occupied, strongly occupied, weakly occupied, and unoccupied. The orbitals within each shell have the same occupation number and are associated with the same Fock operator. Thus, the orbital optimization is ideally suited to solution via a coupling operator. The determination of the orbitals is followed by a configuration interaction (CI) calculation within the strongly and weakly occupied shells. Results for BH 3 show a striking similarity between the GMO's and the natural orbitals (NO's) from an all singles and doubles CI calculation. Although the GMO approach would not be accurate for an entire potential surface, results for spectroscopic constants of N 2 show that it is suitable near the equilibrium geometry. This paper describes the use of the GMO technique to determine the primary orbital space, but a potentially important application may be in the determination of a secondary orbital space following a more accurate MCSCF determination of the primary space

Self-consistent hole motion and spin excitations in a quantum antiferromagnet

International Nuclear Information System (INIS)

Su, Z.B.; Yu, L.; Li, Y.M.; Lai, W.Y.

1989-12-01

A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes and spin excitations in a quantum antiferromagnet within the generalized t-J model. On the one hand, the effects of local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing to obtain the hole wave function and its spectrum, as well as the effective mass for a propagating hole. On the other hand, the change of the spin excitation spectrum and the spin correlations due to the presence of dynamical holes are studied within the same adiabatic approximation. The stability of the hole states with respect to such changes justifies the self-consistency of the proposed formalism. (author). 25 refs, 6 figs, 1 tab

Intermixing in heteroepitaxial islands: fast, self-consistent calculation of the concentration profile minimizing the elastic energy

International Nuclear Information System (INIS)

Gatti, R; UhlIk, F; Montalenti, F

2008-01-01

We present a novel computational method for finding the concentration profile which minimizes the elastic energy stored in heteroepitaxial islands. Based on a suitable combination of continuum elasticity theory and configurational Monte Carlo, we show that such profiles can be readily found by a simple, yet fully self-consistent, iterative procedure. We apply the method to SiGe/Si islands, considering realistic three-dimensional shapes (pyramids, domes and barns), finding strongly non-uniform distributions of Si and Ge atoms, in qualitative agreement with several experiments. Moreover, our simulated selective-etching profiles display, in some cases, a remarkable resemblance to the experimental ones, opening intriguing questions on the interplay between kinetic, entropic and elastic effects

Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations

DEFF Research Database (Denmark)

Norman, Patrick; Bishop, David M.; Jensen, Hans Jørgen Aa

2001-01-01

Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown...... to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values....

Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc.

Science.gov (United States)

Jang, Seung Woo; Kotani, Takao; Kino, Hiori; Kuroki, Kazuhiko; Han, Myung Joon

2015-07-24

Despite decades of progress, an understanding of unconventional superconductivity still remains elusive. An important open question is about the material dependence of the superconducting properties. Using the quasiparticle self-consistent GW method, we re-examine the electronic structure of copper oxide high-Tc materials. We show that QSGW captures several important features, distinctive from the conventional LDA results. The energy level splitting between d(x(2)-y(2)) and d(3z(2)-r(2)) is significantly enlarged and the van Hove singularity point is lowered. The calculated results compare better than LDA with recent experimental results from resonant inelastic xray scattering and angle resolved photoemission experiments. This agreement with the experiments supports the previously suggested two-band theory for the material dependence of the superconducting transition temperature, Tc.

IMPETUS: Consistent SPH calculations of 3D spherical Bondi accretion onto a black hole

Science.gov (United States)

Ramírez-Velasquez, J. M.; Sigalotti, L. Di G.; Gabbasov, R.; Cruz, F.; Klapp, J.

2018-04-01

We present three-dimensional calculations of spherically symmetric Bondi accretion onto a stationary supermassive black hole (SMBH) of mass 108M⊙ within a radial range of 0.02 - 10 pc, using a modified version of the smoothed particle hydrodynamics (SPH) GADGET-2 code, which ensures approximate first-order consistency (i.e., second-order accuracy) for the particle approximation. First-order consistency is restored by allowing the number of neighbours, nneigh, and the smoothing length, h, to vary with the total number of particles, N, such that the asymptotic limits nneigh → ∞ and h → 0 hold as N → ∞. The ability of the method to reproduce the isothermal (γ = 1) and adiabatic (γ = 5/3) Bondi accretion is investigated with increased spatial resolution. In particular, for the isothermal models the numerical radial profiles closely match the Bondi solution, except near the accretor, where the density and radial velocity are slightly underestimated. However, as nneigh is increased and h is decreased, the calculations approach first-order consistency and the deviations from the Bondi solution decrease. The density and radial velocity profiles for the adiabatic models are qualitatively similar to those for the isothermal Bondi accretion. Steady-state Bondi accretion is reproduced by the highly resolved consistent models with a percent relative error of ≲ 1% for γ = 1 and ˜9% for γ = 5/3, with the adiabatic accretion taking longer than the isothermal case to reach steady flow. The performance of the method is assessed by comparing the results with those obtained using the standard GADGET-2 and the GIZMO codes.

A SELF-CONSISTENT MODEL OF THE CIRCUMSTELLAR DEBRIS CREATED BY A GIANT HYPERVELOCITY IMPACT IN THE HD 172555 SYSTEM

Energy Technology Data Exchange (ETDEWEB)

Johnson, B. C.; Melosh, H. J. [Department of Physics, Purdue University, 525 Northwestern Avenue, West Lafayette, IN 47907 (United States); Lisse, C. M. [JHU-APL, 11100 Johns Hopkins Road, Laurel, MD 20723 (United States); Chen, C. H. [STScI, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Wyatt, M. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Thebault, P. [LESIA, Observatoire de Paris, F-92195 Meudon Principal Cedex (France); Henning, W. G. [NASA Goddard Space Flight Center, 8800 Greenbelt Road, Greenbelt, MD 20771 (United States); Gaidos, E. [Department of Geology and Geophysics, University of Hawaii at Manoa, Honolulu, HI 96822 (United States); Elkins-Tanton, L. T. [Department of Terrestrial Magnetism, Carnegie Institution for Science, Washington, DC 20015 (United States); Bridges, J. C. [Department of Physics and Astronomy, University of Leicester, Leicester LE1 7RH (United Kingdom); Morlok, A., E-mail: johns477@purdue.edu [Department of Physical Sciences, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)

2012-12-10

Spectral modeling of the large infrared excess in the Spitzer IRS spectra of HD 172555 suggests that there is more than 10{sup 19} kg of submicron dust in the system. Using physical arguments and constraints from observations, we rule out the possibility of the infrared excess being created by a magma ocean planet or a circumplanetary disk or torus. We show that the infrared excess is consistent with a circumstellar debris disk or torus, located at {approx}6 AU, that was created by a planetary scale hypervelocity impact. We find that radiation pressure should remove submicron dust from the debris disk in less than one year. However, the system's mid-infrared photometric flux, dominated by submicron grains, has been stable within 4% over the last 27 years, from the Infrared Astronomical Satellite (1983) to WISE (2010). Our new spectral modeling work and calculations of the radiation pressure on fine dust in HD 172555 provide a self-consistent explanation for this apparent contradiction. We also explore the unconfirmed claim that {approx}10{sup 47} molecules of SiO vapor are needed to explain an emission feature at {approx}8 {mu}m in the Spitzer IRS spectrum of HD 172555. We find that unless there are {approx}10{sup 48} atoms or 0.05 M{sub Circled-Plus} of atomic Si and O vapor in the system, SiO vapor should be destroyed by photo-dissociation in less than 0.2 years. We argue that a second plausible explanation for the {approx}8 {mu}m feature can be emission from solid SiO, which naturally occurs in submicron silicate ''smokes'' created by quickly condensing vaporized silicate.

Self-consistent Random Phase Approximation applied to a schematic model of the field theory

International Nuclear Information System (INIS)

Bertrand, Thierry

1998-01-01

The self-consistent Random Phase Approximation (SCRPA) is a method allowing in the mean-field theory inclusion of the correlations in the ground and excited states. It has the advantage of not violating the Pauli principle in contrast to RPA, that is based on the quasi-bosonic approximation; in addition, numerous applications in different domains of physics, show a possible variational character. However, the latter should be formally demonstrated. The first model studied with SCRPA is the anharmonic oscillator in the region where one of its symmetries is spontaneously broken. The ground state energy is reproduced by SCRPA more accurately than RPA, with no violation of the Ritz variational principle, what is not the case for the latter approximation. The success of SCRPA is the the same in case of ground state energy for a model mixing bosons and fermions. At the transition point the SCRPA is correcting RPA drastically, but far from this region the correction becomes negligible, both methods being of similar precision. In the deformed region in the case of RPA a spurious mode occurred due to the microscopical character of the model.. The SCRPA may also reproduce this mode very accurately and actually it coincides with an excitation in the exact spectrum

Self-consistent equilibria in the pulsar magnetosphere

International Nuclear Information System (INIS)

Endean, V.G.

1976-01-01

For a 'collisionless' pulsar magnetosphere the self-consistent equilibrium particle distribution functions are functions of the constants of the motion ony. Reasons are given for concluding that to a good approximation they will be functions of the rotating frame Hamiltonian only. This is shown to result in a rigid rotation of the plasma, which therefore becomes trapped inside the velocity of light cylinder. The self-consistent field equations are derived, and a method of solving them is illustrated. The axial component of the magnetic field decays to zero at the plasma boundary. In practice, some streaming of particles into the wind zone may occur as a second-order effect. Acceleration of such particles to very high energies is expected when they approach the velocity of light cylinder, but they cannot be accelerated to very high energies near the star. (author)

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

Science.gov (United States)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-07

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

An approach to a self-consistent nuclear energy system

International Nuclear Information System (INIS)

Fujii-e, Yoichi; Arie, Kazuo; Endo, Hiroshi

1992-01-01

A nuclear energy system should provide a stable supply of energy without endangering the environment or humans. If there is fear about exhausting world energy resources, accumulating radionuclides, and nuclear reactor safety, tension is created in human society. Nuclear energy systems of the future should be able to eliminate fear from people's minds. In other words, the whole system, including the nuclear fuel cycle, should be self-consistent. This is the ultimate goal of nuclear energy. If it can be realized, public acceptance of nuclear energy will increase significantly. In a self-consistent nuclear energy system, misunderstandings between experts on nuclear energy and the public should be minimized. The way to achieve this goal is to explain using simple logic. This paper proposes specific targets for self-consistent nuclear energy systems and shows that the fast breeder reactor (FBR) lies on the route to attaining the final goal

Self-consistent analysis of radial electric field and fast ion losses in CHS Torsatron/Heliotron

International Nuclear Information System (INIS)

Sanuki, H.; Itoh, K.; Itoh, S.

1992-09-01

A self-consistent analysis is developed to determine the radial electric field and loss cone boundary in Torsatron/Heliotron plasmas under the influence of non-classical ion losses such as the loss cone loss ans charge exchange loss of fast ions with neutrals. Analysis is applied to the NBI heated plasmas in the Compact Helical System (CHS) device. Comparison is made between theoretical results and experimental observations. The increased ion particle losses caused by the orbit loss and charge exchange loss with neutrals make the radial electric field more negative than the value of purely neoclassical calculation. The partition of the injection energy among the shine through, direct orbit loss, change exchange loss and bulk heating is evaluated by using the self-consistent electric field profile. On-going experiments in the CHS device are briefly introduced. (author)

Effects of self-consistency in a Green's function description of saturation in nuclear matter

International Nuclear Information System (INIS)

Dewulf, Y.; Neck, D. van; Waroquier, M.

2002-01-01

The binding energy in nuclear matter is evaluated within the framework of self-consistent Green's function theory, using a realistic nucleon-nucleon interaction. The two-body dynamics is solved at the level of summing particle-particle and hole-hole ladders. We go beyond the on-shell approximation and use intermediary propagators with a discrete-pole structure. A three-pole approximation is used, which provides a good representation of the quasiparticle excitations, as well as reproducing the zeroth- and first-order energy-weighted moments in both the nucleon removal and addition domains of the spectral function. Results for the binding energy are practically independent of the details of the discretization scheme. The main effect of the increased self-consistency is to introduce an additional density dependence, which causes a shift towards lower densities and smaller binding energies, as compared to a (continuous choice) Brueckner calculation with the same interaction. Particle number conservation and the Hugenholz-Van Hove theorem are satisfied with reasonable accuracy

Self-consistent electronic structure of disordered Fe/sub 0.65/Ni/sub 0.35/

International Nuclear Information System (INIS)

Johnson, D.D.; Pinski, F.J.; Stocks, G.M.

1985-01-01

We present the results of the first ab initio calculation of the electronic structure of the disordered alloy Fe/sub 0.65/Ni/sub 0.35/. The calculation is based on the multiple-scattering coherent-potential approach (KKR-CPA) and is fully self-consistent and spin polarized. Magnetic effects are included within local-spin-density functional theory using the exchange-correlation function of Vosko--Wilk--Nusair. The most striking feature of the calculation is that electrons of different spins experience different degrees of disorder. The minority spin electrons see a very large disorder, whereas the majority spin electrons see little disorder. Consequently, the minority spin density of states is smooth compared to the very structured majority spin density of states. This difference is due to a subtle balance between exchange splitting and charge neutrality

A model for self-diffusion of guanidinium-based ionic liquids: a molecular simulation study.

Science.gov (United States)

Klähn, Marco; Seduraman, Abirami; Wu, Ping

2008-11-06

We propose a novel self-diffusion model for ionic liquids on an atomic level of detail. The model is derived from molecular dynamics simulations of guanidinium-based ionic liquids (GILs) as a model case. The simulations are based on an empirical molecular mechanical force field, which has been developed in our preceding work, and it relies on the charge distribution in the actual liquid. The simulated GILs consist of acyclic and cyclic cations that were paired with nitrate and perchlorate anions. Self-diffusion coefficients are calculated at different temperatures from which diffusive activation energies between 32-40 kJ/mol are derived. Vaporization enthalpies between 174-212 kJ/mol are calculated, and their strong connection with diffusive activation energies is demonstrated. An observed formation of cavities in GILs of up to 6.5% of the total volume does not facilitate self-diffusion. Instead, the diffusion of ions is found to be determined primarily by interactions with their immediate environment via electrostatic attraction between cation hydrogen and anion oxygen atoms. The calculated average time between single diffusive transitions varies between 58-107 ps and determines the speed of diffusion, in contrast to diffusive displacement distances, which were found to be similar in all simulated GILs. All simulations indicate that ions diffuse by using a brachiation type of movement: a diffusive transition is initiated by cleaving close contacts to a coordinated counterion, after which the ion diffuses only about 2 A until new close contacts are formed with another counterion in its vicinity. The proposed diffusion model links all calculated energetic and dynamic properties of GILs consistently and explains their molecular origin. The validity of the model is confirmed by providing an explanation for the variation of measured ratios of self-diffusion coefficients of cations and paired anions over a wide range of values, encompassing various ionic liquid classes

Integrable motion of curves in self-consistent potentials: Relation to spin systems and soliton equations

Energy Technology Data Exchange (ETDEWEB)

Myrzakulov, R.; Mamyrbekova, G.K.; Nugmanova, G.N.; Yesmakhanova, K.R. [Eurasian International Center for Theoretical Physics and Department of General and Theoretical Physics, Eurasian National University, Astana 010008 (Kazakhstan); Lakshmanan, M., E-mail: lakshman@cnld.bdu.ac.in [Centre for Nonlinear Dynamics, School of Physics, Bharathidasan University, Tiruchirapalli 620 024 (India)

2014-06-13

Motion of curves and surfaces in R{sup 3} lead to nonlinear evolution equations which are often integrable. They are also intimately connected to the dynamics of spin chains in the continuum limit and integrable soliton systems through geometric and gauge symmetric connections/equivalence. Here we point out the fact that a more general situation in which the curves evolve in the presence of additional self-consistent vector potentials can lead to interesting generalized spin systems with self-consistent potentials or soliton equations with self-consistent potentials. We obtain the general form of the evolution equations of underlying curves and report specific examples of generalized spin chains and soliton equations. These include principal chiral model and various Myrzakulov spin equations in (1+1) dimensions and their geometrically equivalent generalized nonlinear Schrödinger (NLS) family of equations, including Hirota–Maxwell–Bloch equations, all in the presence of self-consistent potential fields. The associated gauge equivalent Lax pairs are also presented to confirm their integrability. - Highlights: • Geometry of continuum spin chain with self-consistent potentials explored. • Mapping on moving space curves in R{sup 3} in the presence of potential fields carried out. • Equivalent generalized nonlinear Schrödinger (NLS) family of equations identified. • Integrability of identified nonlinear systems proved by deducing appropriate Lax pairs.

Pulling it all together: the self-consistent distribution of neutral tori in Saturn's Magnetosphere based on all Cassini observations

Science.gov (United States)

Smith, H. T.; Richardson, J. D.

2017-12-01

Saturn's magnetosphere is unique in that the plumes from the small icy moon, Enceladus, serve at the primary source for heavy particles in Saturn's magnetosphere. The resulting co-orbiting neutral particles interact with ions, electrons, photons and other neutral particles to generate separate H2O, OH and O tori. Characterization of these toroidal distributions is essential for understanding Saturn magnetospheric sources, composition and dynamics. Unfortunately, limited direct observations of these features are available so modeling is required. A significant modeling challenge involves ensuring that either the plasma and neutral particle populations are not simply input conditions but can provide feedback to each population (i.e. are self-consistent). Jurac and Richardson (2005) executed such a self-consistent model however this research was performed prior to the return of Cassini data. In a similar fashion, we have coupled a 3-D neutral particle model (Smith et al. 2004, 2005, 2006, 2007, 2009, 2010) with a plasma transport model (Richardson 1998; Richardson & Jurac 2004) to develop a self-consistent model which is constrained by all available Cassini observations and current findings on Saturn's magnetosphere and the Enceladus plume source resulting in much more accurate neutral particle distributions. We present a new self-consistent model of the distribution of the Enceladus-generated neutral tori that is validated by all available observations. We also discuss the implications for source rate and variability.

Self-consistent simulation studies of periodically focused intense charged-particle beams

International Nuclear Information System (INIS)

Chen, C.; Jameson, R.A.

1995-01-01

A self-consistent two-dimensional model is used to investigate intense charged-particle beam propagation through a periodic solenoidal focusing channel, particularly in the regime in which there is a mismatch between the beam and the focusing channel. The present self-consistent studies confirm that mismatched beams exhibit nonlinear resonances and chaotic behavior in the envelope evolution, as predicted by an earlier envelope analysis [C. Chen and R. C. Davidson, Phys. Rev. Lett. 72, 2195 (1994)]. Transient effects due to emittance growth are studied, and halo formation is investigated. The halo size is estimated. The halo characteristics for a periodic focusing channel are found to be qualitatively the same as those for a uniform focusing channel. A threshold condition is obtained numerically for halo formation in mismatched beams in a uniform focusing channel, which indicates that relative envelope mismatch must be kept well below 20% to prevent space-charge-dominated beams from developing halos

Two-particle irreducible effective actions versus resummation: Analytic properties and self-consistency

Directory of Open Access Journals (Sweden)

Michael Brown

2015-11-01

Full Text Available Approximations based on two-particle irreducible (2PI effective actions (also known as Φ-derivable, Cornwall–Jackiw–Tomboulis or Luttinger–Ward functionals depending on context have been widely used in condensed matter and non-equilibrium quantum/statistical field theory because this formalism gives a robust, self-consistent, non-perturbative and systematically improvable approach which avoids problems with secular time evolution. The strengths of 2PI approximations are often described in terms of a selective resummation of Feynman diagrams to infinite order. However, the Feynman diagram series is asymptotic and summation is at best a dangerous procedure. Here we show that, at least in the context of a toy model where exact results are available, the true strength of 2PI approximations derives from their self-consistency rather than any resummation. This self-consistency allows truncated 2PI approximations to capture the branch points of physical amplitudes where adjustments of coupling constants can trigger an instability of the vacuum. This, in effect, turns Dyson's argument for the failure of perturbation theory on its head. As a result we find that 2PI approximations perform better than Padé approximation and are competitive with Borel–Padé resummation. Finally, we introduce a hybrid 2PI–Padé method.

The self-consistent dynamic pole tide in global oceans

Science.gov (United States)

Dickman, S. R.

1985-01-01

The dynamic pole tide is characterized in a self-consistent manner by means of introducing a single nondifferential matrix equation compatible with the Liouville equation, modelling the ocean as global and of uniform depth. The deviations of the theory from the realistic ocean, associated with the nonglobality of the latter, are also given consideration, with an inference that in realistic oceans long-period modes of resonances would be increasingly likely to exist. The analysis of the nature of the pole tide and its effects on the Chandler wobble indicate that departures of the pole tide from the equilibrium may indeed be minimal.

Consistent model driven architecture

Science.gov (United States)

Niepostyn, Stanisław J.

2015-09-01

The goal of the MDA is to produce software systems from abstract models in a way where human interaction is restricted to a minimum. These abstract models are based on the UML language. However, the semantics of UML models is defined in a natural language. Subsequently the verification of consistency of these diagrams is needed in order to identify errors in requirements at the early stage of the development process. The verification of consistency is difficult due to a semi-formal nature of UML diagrams. We propose automatic verification of consistency of the series of UML diagrams originating from abstract models implemented with our consistency rules. This Consistent Model Driven Architecture approach enables us to generate automatically complete workflow applications from consistent and complete models developed from abstract models (e.g. Business Context Diagram). Therefore, our method can be used to check practicability (feasibility) of software architecture models.

Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

International Nuclear Information System (INIS)

Lévêque, Camille; Madsen, Lars Bojer

2017-01-01

We develop an ab initio time-dependent wavefunction based theory for the description of a many-body system of cold interacting bosons. Like the multi-configurational time-dependent Hartree method for bosons (MCTDHB), the theory is based on a configurational interaction Ansatz for the many-body wavefunction with time-dependent self-consistent-field orbitals. The theory generalizes the MCTDHB method by incorporating restrictions on the active space of the orbital excitations. The restrictions are specified based on the physical situation at hand. The equations of motion of this time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory are derived. The similarity between the formal development of the theory for bosons and fermions is discussed. The restrictions on the active space allow the theory to be evaluated under conditions where other wavefunction based methods due to exponential scaling in the numerical effort cannot, and to clearly identify the excitations that are important for an accurate description, significantly beyond the mean-field approach. For ground state calculations we find it to be important to allow a few particles to have the freedom to move in many orbitals, an insight facilitated by the flexibility of the restricted-active-space Ansatz . Moreover, we find that a high accuracy can be obtained by including only even excitations in the many-body self-consistent-field wavefunction. Time-dependent simulations of harmonically trapped bosons subject to a quenching of their noncontact interaction, show failure of the mean-field Gross-Pitaevskii approach within a fraction of a harmonic oscillation period. The TD-RASSCF theory remains accurate at much reduced computational cost compared to the MCTDHB method. Exploring the effect of changes of the restricted-active-space allows us to identify that even self-consistent-field excitations are mainly responsible for the accuracy of the method. (paper)

Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics

DEFF Research Database (Denmark)

Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander

2015-01-01

The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where surface effects due to electron density spill-out in free...... space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical ab initio approach. We present a self-consistent hydrodynamic model (SC-HDM), where both the ground state and the excited state...

Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

DEFF Research Database (Denmark)

Cartar, William; Mørk, Jesper; Hughes, Stephen

2017-01-01

-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within......-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also show how the average radiative decay rate decreases as a function of cavity size. In addition, we investigate the role of structural disorder...

Self-consistent Bayesian analysis of space-time symmetry studies

International Nuclear Information System (INIS)

Davis, E.D.

1996-01-01

We introduce a Bayesian method for the analysis of epithermal neutron transmission data on space-time symmetries in which unique assignment of the prior is achieved by maximisation of the cross entropy and the imposition of a self-consistency criterion. Unlike the maximum likelihood method used in previous analyses of parity-violation data, our method is freed of an ad hoc cutoff parameter. Monte Carlo studies indicate that our self-consistent Bayesian analysis is superior to the maximum likelihood method when applied to the small data samples typical of symmetry studies. (orig.)

Consistency of the Self-Schema in Depression.

Science.gov (United States)

Ross, Michael J.; Mueller, John H.

Depressed individuals may filter or distort environmental information in direct relationship to their self perceptions. To investigate the degree of uncertainty about oneself and others, as measured by consistent/inconsistent responses, 72 college students (32 depressed and 40 nondepressed) rated selected adjectives from the Derry and Kuiper…

Self-consistent velocity dependent effective interactions

International Nuclear Information System (INIS)

Kubo, Takayuki; Sakamoto, Hideo; Kammuri, Tetsuo; Kishimoto, Teruo.

1993-09-01

The field coupling method is extended to a system with a velocity dependent mean potential. By means of this method, we can derive the effective interactions which are consistent with the mean potential. The self-consistent velocity dependent effective interactions are applied to the microscopic analysis of the structures of giant dipole resonances (GDR) of 148,154 Sm, of the first excited 2 + states of Sn isotopes and of the first excited 3 - states of Mo isotopes. It is clarified that the interactions play crucial roles in describing the splitting of the resonant structure of GDR peaks, in restoring the energy weighted sum rule values, and in reducing B (Eλ) values. (author)

Self-consistent nuclear energy systems

International Nuclear Information System (INIS)

Shimizu, A.; Fujiie, Y.

1995-01-01

A concept of self-consistent energy systems (SCNES) has been proposed as an ultimate goal of the nuclear energy system in the coming centuries. SCNES should realize a stable and unlimited energy supply without endangering the human race and the global environment. It is defined as a system that realizes at least the following four objectives simultaneously: (a) energy generation -attain high efficiency in the utilization of fission energy; (b) fuel production - secure inexhaustible energy source: breeding of fissile material with the breeding ratio greater than one and complete burning of transuranium through recycling; (c) burning of radionuclides - zero release of radionuclides from the system: complete burning of transuranium and elimination of radioactive fission products by neutron capture reactions through recycling; (d) system safety - achieve system safety both for the public and experts: eliminate criticality-related safety issues by using natural laws and simple logic. This paper describes the concept of SCNES and discusses the feasibility of the system. Both ''neutron balance'' and ''energbalance'' of the system are introduced as the necessary conditions to be satisfied at least by SCNES. Evaluations made so far indicate that both the neutron balance and the energy balance can be realized by fast reactors but not by thermal reactors. Concerning the system safety, two safety concepts: ''self controllability'' and ''self-terminability'' are introduced to eliminate the criticality-related safety issues in fast reactors. (author)

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

Science.gov (United States)

Ding, Kun; Chan, C T

2018-02-28

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.

A three-dimensional sharp interface model for self-consistent keyhole and weld pool dynamics in deep penetration laser welding

International Nuclear Information System (INIS)

Pang Shengyong; Chen Liliang; Zhou Jianxin; Yin Yajun; Chen Tao

2011-01-01

A three-dimensional sharp interface model is proposed to investigate the self-consistent keyhole and weld pool dynamics in deep penetration laser welding. The coupling of three-dimensional heat transfer, fluid flow and keyhole free surface evolutions in the welding process is simulated. It is theoretically confirmed that under certain low heat input welding conditions deep penetration laser welding with a collapsing free keyhole could be obtained and the flow directions near the keyhole wall are upwards and approximately parallel to the keyhole wall. However, significantly different weld pool dynamics in a welding process with an unstable keyhole are numerically found. Many flow patterns in the welding process with an unstable keyhole, verified by x-ray transmission experiments, were successfully simulated and analysed. Periodical keyhole collapsing and bubble formation processes are also successfully simulated and believed to be in good agreement with experiments. The mechanisms of keyhole instability are found to be closely associated with the behaviour of humps on the keyhole wall, and it is found that the welding speed and surface tension are closely related to the formation of humps on the keyhole wall. It is also shown that the weld pool dynamics in laser welding with an unstable keyhole are closely associated with the transient keyhole instability and therefore modelling keyhole and weld pool in a self-consistent way is significant to understand the physics of laser welding.

Dynamical model of computation of the rhodium self-powered neutron detector current

International Nuclear Information System (INIS)

Erben, O.; Slovacek, M.; Zerola, L.

1992-01-01

A model is presented for the calculation of the rhodium self-powered neutron detector current in dependence on the neutron flux density during reactor core transients. The total signal consists of a beta emission, prompt, and gamma component and a background signal. The model has been verified by means of experimental data obtained during measurements on the LVR-15 research reactor and at the Dukovany nuclear power plant. (author) 9 figs., 21 refs

First principles molecular dynamics without self-consistent field optimization

International Nuclear Information System (INIS)

Souvatzis, Petros; Niklasson, Anders M. N.

2014-01-01

We present a first principles molecular dynamics approach that is based on time-reversible extended Lagrangian Born-Oppenheimer molecular dynamics [A. M. N. Niklasson, Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field optimization. The optimization-free dynamics keeps the computational cost to a minimum and typically provides molecular trajectories that closely follow the exact Born-Oppenheimer potential energy surface. Only one single diagonalization and Hamiltonian (or Fockian) construction are required in each integration time step. The proposed dynamics is derived for a general free-energy potential surface valid at finite electronic temperatures within hybrid density functional theory. Even in the event of irregular functional behavior that may cause a dynamical instability, the optimization-free limit represents a natural starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents a flexible theoretical framework for a broad and general class of ab initio molecular dynamics simulations

Renormalization in self-consistent approximation schemes at finite temperature I: theory

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2001-07-01

Within finite temperature field theory, we show that truncated non-perturbative self-consistent Dyson resummation schemes can be renormalized with local counter-terms defined at the vacuum level. The requirements are that the underlying theory is renormalizable and that the self-consistent scheme follows Baym's Φ-derivable concept. The scheme generates both, the renormalized self-consistent equations of motion and the closed equations for the infinite set of counter terms. At the same time the corresponding 2PI-generating functional and the thermodynamic potential can be renormalized, in consistency with the equations of motion. This guarantees the standard Φ-derivable properties like thermodynamic consistency and exact conservation laws also for the renormalized approximation scheme to hold. The proof uses the techniques of BPHZ-renormalization to cope with the explicit and the hidden overlapping vacuum divergences. (orig.)

Self-interaction corrected density functional calculations of molecular Rydberg states

International Nuclear Information System (INIS)

Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes

2013-01-01

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules

Notch fatigue crack propagation - A consistent concept for calculating flawed service life

International Nuclear Information System (INIS)

Dankert, M.

1999-01-01

The research report presents a consistent concept of elastic-plastic fatigue fracture mechanics, to be used for numerical description of crack initiation and propagation behaviour within and out of notched areas of circular notched specimens for Woehler tests, two-phase fatigue tests and tests under service conditions. It is shown that a fracture-mechanics approach yields results capable of describing the load history over the whole service life of a structural member. A J-integral-related crack propagation model is derived that takes into account the crack opening and closure behaviour. The model is based on specially developed formulas, algorithms and approximation formulas required for description of crack opening and closure behaviour as well as calculation of the stress intensity factor K and the J-integral of cracks at notches. The values relating to crack opening were compared with experimental data, and those describing the stress intensity factor K and the J-integrals with 2D and 3D elastic-plastic FE calculations. Good and very good agreement of results was achieved. (orig./CB) [de

New developments in resonant mixture self-shielding treatment with Apollo code and application to Jules Horowitz reactor core calculation

International Nuclear Information System (INIS)

Coste-Delclaux, M.; Aggery, A.; Huot, N.

2005-01-01

APOLLO2 is a modular multigroup transport code developed by Cea in Saclay. Until last year, the self-shielding module could only treat one resonant isotope mixed with moderator isotopes. Consequently, the resonant mixture self-shielding treatment was an iterative one. Each resonant isotope of the mixture was treated separately, the other resonant isotopes of the mixture being then considered as moderator isotopes, that is to say non-resonant isotopes. This treatment could be iterated. Last year, we have developed a new method that consists in treating the resonant mixture as a unique entity. A main feature of APOLLO2 self-shielding module is that some implemented models are very general and therefore very powerful and versatile. We can give, as examples, the use of probability tables in order to describe the microscopic cross-section fluctuations or the TR slowing-down model that can deal with any resonance shape. The self-shielding treatment of a resonant mixture was developed essentially thanks to these two models. The calculations of a simplified Jules Horowitz reactor using a Monte-Carlo code (TRIPOLI4) as a reference and APOLLO2 in its standard and improved versions, show that, as far as the effective multiplication factor is concerned, the mixture treatment does not bring an improvement, because the new treatment suppresses compensation between the reaction rate discrepancies. The discrepancy of 300 pcm that appears with the reference calculation is in accordance with the technical specifications of the Jules Horowitz reactor

Coulomb displacement energies in relativistic and non-relativistic self-consistent models

International Nuclear Information System (INIS)

Marcos, S.; Savushkin, L.N.; Giai, N. van.

1992-03-01

Coulomb displacement energies in mirror nuclei are comparatively analyzed in Dirac-Hartree and Skyrme-Hartree-Fock models. Using a non-linear effective Lagrangian fitted on ground state properties of finite nuclei, it is found that the predictions of relativistic models are lower than those of Hartree-Fock calculations with Skyrme force. The main sources of reduction are the kinetic energy and the Coulomb-nuclear interference potential. The discrepancy with the data is larger than in the Skyrme-Hartree-Fock case. (author) 24 refs., 3 tabs

Self-consistent one-dimensional modelling of x-ray laser plasmas

International Nuclear Information System (INIS)

Wan, A.S.; Walling, R.S.; Scott, H.A.; Mayle, R.W.; Osterheld, A.L.

1992-01-01

This paper presents the simulation of a planar, one-dimensional expanding Ge x-ray laser plasma using a new code which combines hydrodynamics, laser absorption, and detailed level population calculations within the same simulation. Previously, these simulations were performed in separate steps. We will present the effect of line transfer on gains and excited level populations and compare the line transfer result with simulations using escape probabilities. We will also discuss the impact of different atomic models on the accuracy of our simulation

Consistent three-equation model for thin films

Science.gov (United States)

Richard, Gael; Gisclon, Marguerite; Ruyer-Quil, Christian; Vila, Jean-Paul

2017-11-01

Numerical simulations of thin films of newtonian fluids down an inclined plane use reduced models for computational cost reasons. These models are usually derived by averaging over the fluid depth the physical equations of fluid mechanics with an asymptotic method in the long-wave limit. Two-equation models are based on the mass conservation equation and either on the momentum balance equation or on the work-energy theorem. We show that there is no two-equation model that is both consistent and theoretically coherent and that a third variable and a three-equation model are required to solve all theoretical contradictions. The linear and nonlinear properties of two and three-equation models are tested on various practical problems. We present a new consistent three-equation model with a simple mathematical structure which allows an easy and reliable numerical resolution. The numerical calculations agree fairly well with experimental measurements or with direct numerical resolutions for neutral stability curves, speed of kinematic waves and of solitary waves and depth profiles of wavy films. The model can also predict the flow reversal at the first capillary trough ahead of the main wave hump.

Studies of self-consistent field structure in a quasi-optical gyrotron

International Nuclear Information System (INIS)

Antonsen, T.M. Jr.

1993-04-01

The presence of an electron beam in a quasi-optical gyrotron cavity alters the structure of the fields from that of the empty cavity. A computer code has been written which calculates this alteration for either an electron beam or a thin dielectric tube placed in the cavity. Experiments measuring the quality factor of such a cavity performed for the case of a dielectric tube and the results agree with the predictions of the code. Simulations of the case of an electron beam indicate that self-consistent effects can be made small in that almost all the power leaves the cavity in a symmetric gaussian-like mode provided the resonator parameters are chosen carefully. (author) 6 figs., 1 tab., 13 refs

Determination of a silane intermolecular force field potential model from an ab initio calculation

International Nuclear Information System (INIS)

Li, Arvin Huang-Te; Chao, Sheng D.; Chang, Chien-Cheng

2010-01-01

Intermolecular interaction potentials of the silane dimer in 12 orientations have been calculated by using the Hartree-Fock (HF) self-consistent theory and the second-order Moeller-Plesset (MP2) perturbation theory. We employed basis sets from Pople's medium-size basis sets [up to 6-311++G(3df, 3pd)] and Dunning's correlation consistent basis sets (up to the triply augmented correlation-consistent polarized valence quadruple-zeta basis set). We found that the minimum energy orientations were the G and H conformers. We have suggested that the Si-H attractions, the central silicon atom size, and electronegativity play essential roles in weakly binding of a silane dimer. The calculated MP2 potential data were employed to parametrize a five-site force field for molecular simulations. The Si-Si, Si-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for silane molecules were regressed from the ab initio energies.

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

Science.gov (United States)

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.

Self-consistent field theory of collisions: Orbital equations with asymptotic sources and self-averaged potentials

Energy Technology Data Exchange (ETDEWEB)

Hahn, Y.K., E-mail: ykhahn22@verizon.net

2014-12-15

The self-consistent field theory of collisions is formulated, incorporating the unique dynamics generated by the self-averaged potentials. The bound state Hartree–Fock approach is extended for the first time to scattering states, by properly resolving the principal difficulties of non-integrable continuum orbitals and imposing complex asymptotic conditions. The recently developed asymptotic source theory provides the natural theoretical basis, as the asymptotic conditions are completely transferred to the source terms and the new scattering function is made fullyintegrable. The scattering solutions can then be directly expressed in terms of bound state HF configurations, establishing the relationship between the bound and scattering state solutions. Alternatively, the integrable spin orbitals are generated by constructing the individual orbital equations that contain asymptotic sources and self-averaged potentials. However, the orbital energies are not determined by the equations, and a special channel energy fixing procedure is developed to secure the solutions. It is also shown that the variational construction of the orbital equations has intrinsic ambiguities that are generally associated with the self-consistent approach. On the other hand, when a small subset of open channels is included in the source term, the solutions are only partiallyintegrable, but the individual open channels can then be treated more simply by properly selecting the orbital energies. The configuration mixing and channel coupling are then necessary to complete the solution. The new theory improves the earlier continuum HF model. - Highlights: • First extension of HF to scattering states, with proper asymptotic conditions. • Orbital equations with asymptotic sources and integrable orbital solutions. • Construction of self-averaged potentials, and orbital energy fixing. • Channel coupling and configuration mixing, involving the new orbitals. • Critical evaluation of the

Application of the characteristics method combined with advanced self-shielding models to an ACR-type cell

International Nuclear Information System (INIS)

Le Tellier, R.; Hebert, A.

2005-01-01

In this paper, we present the usage of the method of characteristics (MOC) with advanced self-shielding models for a fundamental lattice calculation on an ACR-type cell i.e. a cluster geometry with light water coolant and heavy water moderator. Comparison with the collision probability method (CP) show the consistency of the method of characteristics as implemented both in flux and self-shielding calculations. Acceleration techniques are tested in the different calculations and prove to be efficient. Comparisons with the Monte-Carlo code Tripoli4 show the advantage of a subgroup approach for self-shielding calculations : the difference in k eff is less than one standard deviation of the Tripoli4 calculation and in terms of total absorption rates, in the resolved resonances group, the maximum relative error is of the order of 3% localised in the most outer region of the central pin. (author)

Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation

Science.gov (United States)

Pranger, Casper; van Dinther, Ylona; May, Dave; Le Pourhiet, Laetitia; Gerya, Taras

2016-04-01

into one algorithm. We are working towards presenting the first benchmarked 3D dynamic rupture models as an important step towards seismic cycle modelling of megathrust segmentation in a three-dimensional subduction setting with slow tectonic loading, self consistent fault development, and spontaneous seismicity.

A Novel Hybrid Similarity Calculation Model

Directory of Open Access Journals (Sweden)

Xiaoping Fan

2017-01-01

Full Text Available This paper addresses the problems of similarity calculation in the traditional recommendation algorithms of nearest neighbor collaborative filtering, especially the failure in describing dynamic user preference. Proceeding from the perspective of solving the problem of user interest drift, a new hybrid similarity calculation model is proposed in this paper. This model consists of two parts, on the one hand the model uses the function fitting to describe users’ rating behaviors and their rating preferences, and on the other hand it employs the Random Forest algorithm to take user attribute features into account. Furthermore, the paper combines the two parts to build a new hybrid similarity calculation model for user recommendation. Experimental results show that, for data sets of different size, the model’s prediction precision is higher than the traditional recommendation algorithms.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein–Zernike self-consistent field approach

International Nuclear Information System (INIS)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-01-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein–Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple S N 2 reaction (Cl − + CH 3 Cl → ClCH 3 + Cl − ) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF

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

International Nuclear Information System (INIS)

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

2014-01-01

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 k c and k ¯ 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 k c and the area compression modulus k A 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 k ¯ and J 0 m can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k ¯ and J 0 m change sign with relevant parameter changes. Although typically k ¯ 0 m ≫0, especially at low ionic strengths. We anticipate that these changes lead to unstable membranes as these become vulnerable to pore formation or disintegration into lipid disks

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

Science.gov (United States)

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 Analysis of Three-dimensional Uniformly Charged Ellipsoid with Zero Emittance

International Nuclear Information System (INIS)

Batygin, Yuri K.

2001-01-01

A self-consistent treatment of a three-dimensional ellipsoid with negligible emittance in time-dependent external field is performed. Envelope equations describing the evolution of an ellipsoid boundary are discussed. For a complete model it is required that the initial particle momenta be a linear function of the coordinates. Numerical example and verification of the problem by a 3-dimensional particle-in-cell simulations are given

Nonlinear and self-consistent treatment of ECRH

Energy Technology Data Exchange (ETDEWEB)

Tsironis, C.; Vlahos, L.

2005-07-01

A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)

Nonlinear and self-consistent treatment of ECRH

International Nuclear Information System (INIS)

Tsironis, C.; Vlahos, L.

2005-01-01

A self-consistent formulation for the nonlinear interaction of electromagnetic waves with relativistic magnetized electrons is applied for the description of the ECRH. In general, electron-cyclotron absorption is the result of resonances between the cyclotron harmonics and the Doppler-shifted waver frequency. The resonant interaction results to an intense wave-particle energy exchange and an electron acceleration, and for that reason it is widely applied in fusion experiments for plasma heating and current drive. The linear theory, for the wave absorption, as well as the quasilinear theory for the electron distribution function, are the most frequently-used tools for the study of wave-particle interactions. However, in many cases the validity of these theories is violated, namely cases where nonlinear effects, like, e. g. particle trapping in the wave field, are dominant in the particle phase-space. Our model consists of electrons streaming and gyrating in a tokamak plasma slab, which is finite in the directions perpendicular to the main magnetic field. The particles interact with an electromagnetic electron-cyclotron wave of the ordinary (O-) or the extraordinary (X-) mode. A set of nonlinear and relativistic equations is derived, which take into account the effects of the charged particle motions on the wave. These consist of the equations of motion for the plasma electrons in the slab, as well as the wave equation in terms of the vector potential. The effect of the electron motions on the temporal evolution of the wave is reflected in the current density source term. (Author)

Hybrid reduced order modeling for assembly calculations

Energy Technology Data Exchange (ETDEWEB)

Bang, Y.; Abdel-Khalik, H. S. [North Carolina State University, Raleigh, NC (United States); Jessee, M. A.; Mertyurek, U. [Oak Ridge National Laboratory, Oak Ridge, TN (United States)

2013-07-01

While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system. (authors)

Coincidence: Fortran code for calculation of (e, e'x) differential cross-sections, nuclear structure functions and polarization asymmetry in self-consistent random phase approximation with Skyrme interaction

Energy Technology Data Exchange (ETDEWEB)

Cavinato, M.; Marangoni, M.; Saruis, A.M.

1990-10-01

This report describes the COINCIDENCE code written for the IBM 3090/300E computer in Fortran 77 language. The output data of this code are the (e, e'x) threefold differential cross-sections, the nuclear structure functions, the polarization asymmetry and the angular correlation coefficients. In the real photon limit, the output data are the angular distributions for plane polarized incident photons. The code reads from tape the transition matrix elements previously calculated, by in continuum self-consistent RPA (random phase approximation) theory with Skyrme interactions. This code has been used to perform a numerical analysis of coincidence (e, e'x) reactions with polarized electrons on the /sup 16/O nucleous.

Hybrid reduced order modeling for assembly calculations

Energy Technology Data Exchange (ETDEWEB)

Bang, Youngsuk, E-mail: ysbang00@fnctech.com [FNC Technology, Co. Ltd., Yongin-si (Korea, Republic of); Abdel-Khalik, Hany S., E-mail: abdelkhalik@purdue.edu [Purdue University, West Lafayette, IN (United States); Jessee, Matthew A., E-mail: jesseema@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Mertyurek, Ugur, E-mail: mertyurek@ornl.gov [Oak Ridge National Laboratory, Oak Ridge, TN (United States)

2015-12-15

Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

Hybrid reduced order modeling for assembly calculations

International Nuclear Information System (INIS)

Bang, Youngsuk; Abdel-Khalik, Hany S.; Jessee, Matthew A.; Mertyurek, Ugur

2015-01-01

Highlights: • Reducing computational cost in engineering calculations. • Reduced order modeling algorithm for multi-physics problem like assembly calculation. • Non-intrusive algorithm with random sampling. • Pattern recognition in the components with high sensitive and large variation. - Abstract: While the accuracy of assembly calculations has considerably improved due to the increase in computer power enabling more refined description of the phase space and use of more sophisticated numerical algorithms, the computational cost continues to increase which limits the full utilization of their effectiveness for routine engineering analysis. Reduced order modeling is a mathematical vehicle that scales down the dimensionality of large-scale numerical problems to enable their repeated executions on small computing environment, often available to end users. This is done by capturing the most dominant underlying relationships between the model's inputs and outputs. Previous works demonstrated the use of the reduced order modeling for a single physics code, such as a radiation transport calculation. This manuscript extends those works to coupled code systems as currently employed in assembly calculations. Numerical tests are conducted using realistic SCALE assembly models with resonance self-shielding, neutron transport, and nuclides transmutation/depletion models representing the components of the coupled code system.

Self-consistent electronic structure of the refractory metal ZrB2, a pseudographite intercalation compound

International Nuclear Information System (INIS)

Johnson, D.L.; Harmon, B.N.; Liu, S.H.

1980-01-01

The self-consistent band structure of ZrB 2 has been evaluated using the KKR method. It is noted that a large charge transfer is not necessary to explain many of the experimental results which can be understood in terms of the band structure and the bonding nature of the wave functions. X-ray photoemission spectra and optical reflectance measurements are compared with the calculated density of states and joint density of states, respectively. The calculations are also discussed with reference to nuclear quadrupole experiments, Hall effect measurements, and the electronic specific heat. The similarities to intercalated graphite and related compounds are discussed and the strong bonding as reflected in the hardness and high melting point is considered

I. Nuclear and neutron matter calculations with isobars. II. A model calculation of Fermi liquid parameters for liquid 3He

International Nuclear Information System (INIS)

Ainsworth, T.L.

1983-01-01

The Δ(1232) plays an important role in determining the properties of nuclear and neutron matter. The effects of the Δ resonance are incorporated explicitly by using a coupled channel formalism. A method for constraining a lowest order variational calculation, appropriate when nucleon internal degrees of freedom are made explicity, is presented. Different N-N potentials were calculated and fit to phase shift data and deuteron properties. The potentials were constructed to test the relative importance of the Δ resonance on nuclear properties. The symmetry energy and incompressibility of nuclear matter are generally reproduced by this calculation. Neutron matter results lead to appealing neutron star models. Fermi liquid parameters for 3 He are calculated with a model that includes both direct and induced terms. A convenient form of the direct interaction is obtained in terms of the parameters. The form of the direct interaction ensures that the forward scattering sum rule (Pauli principle) is obeyed. The parameters are adjusted to fit the experimentally determined F 0 /sup s/, F 0 /sup a/, and F 1 /sup s/ Landau parameters. Higher order Landau parameters are calculated by the self-consistent solution of the equations; comparison to experiment is good. The model also leads to a preferred value for the effective mass of 3 He. Of the three parameters only one shows any dependence on pressure. An exact sum rule is derived relating this parameter to a specific summation of Landau parameters

Self-consistent equilibria in cylindrical reversed-field pinch

International Nuclear Information System (INIS)

Lo Surdo, C.; Paccagnella, R.; Guo, S.

1995-03-01

The object of this work is to study the self-consistent magnetofluidstatic equilibria of a 2-region (plasma + gas) reversed-field pinch (RFP) in cylindrical approximation (namely, with vanishing inverse aspect ratio). Differently from what happens in a tokamak, in a RFP a significant part of the plasma current is driven by a dynamo electric field (DEF), in its turn mainly due to plasma turbulence. So, it is worked out a reasonable mathematical model of the above self-consistent equilibria under the following main points it has been: a) to the lowest order, and according to a standard ansatz, the turbulent DEF say ε t , is expressed as a homogeneous transform of the magnetic field B of degree 1, ε t =(α) (B), with α≡a given 2-nd rank tensor, homogeneous of degree 0 in B and generally depending on the plasma state; b) ε t does not explicitly appear in the plasma energy balance, as it were produced by a Maxwell demon able of extract the corresponding Joule power from the plasma. In particular, it is showed that, if both α and the resistivity tensor η are isotropic and constant, the magnetic field is force-free with abnormality equal to αη 0 /η, in the limit of vanishing β; that is, the well-known J.B. Taylor'result is recovered, in this particular conditions, starting from ideas quite different from the usual ones (minimization of total magnetic energy under constrained total elicity). Finally, the general problem is solved numerically under circular (besides cylindrical) symmetry, for simplicity neglecting the existence of gas region (i.e., assuming the plasma in direct contact with the external wall)

Electronic structure of disordered alloys - I: self-consistent cluster CPA incorporating off-diagonal disorder and short-range order

International Nuclear Information System (INIS)

Kumar, V.; Mookerjee, A.; Srivastava, V.K.

1980-09-01

We have developed here a self-consistent coherent potential approximation generalized to take into account effect of clusters. Off-diagonal disorder and short-range order are taken into account. A graphical method married to the recursion technique, enables us to work on realistic three-dimensional lattices. Calculations are shown for a binary alloy on a diamond lattice. (author)

Multiplicative renormalizability and self-consistent treatments of the Schwinger-Dyson equations

International Nuclear Information System (INIS)

Brown, N.; Dorey, N.

1989-11-01

Many approximations to the Schwinger-Dyson equations place constraints on the renormalization constants of a theory. The requirement that the solutions to the equations be multiplicatively renormalizable also places constraints on these constants. Demanding that these two sets of constraints be compatible is an important test of the self-consistency of the approximations made. We illustrate this idea by considering the equation for the fermion propagator in massless quenched quantum electrodynamics, (QED), checking the consistency of various approximations. In particular, we show that the much used 'ladder' approximation is self-consistent, provided that the coupling constant is renormalized in a particular way. We also propose another approximation which satisfies this self-consistency test, but requires that the coupling be unrenormalized, as should be the case in the full quenched approximation. This new approximation admits an exact solution, which also satisfies the renormalization group equation for the quenched approximation. (author)

Calculation of the dynamic air flow resistivity of fibre materials

DEFF Research Database (Denmark)

Tarnow, Viggo

1997-01-01

The acoustic attenuation of acoustic fiber materials is mainly determined by the dynamic resistivity to an oscillating air flow. The dynamic resistance is calculated for a model with geometry close to the geometry of real fibre material. The model constists of parallel cylinders placed randomly.......The second procedure is an extension to oscillating air flow of the Brinkman self-consistent procedure for dc flow. The procedures are valid for volume concentrations of cylinders less than 0.1. The calculations show that for the density of fibers of interest for acoustic fibre materials the simple self...

Self-consistent cluster theory for systems with off-diagonal disorder

International Nuclear Information System (INIS)

Kaplan, T.; Leath, P.L.; Gray, L.J.; Diehl, H.W.

1980-01-01

A self-consistent cluster theory for elementary excitations in systems with diagonal, off-diagonal, and environmental disorder is presented. The theory is developed in augmented space where the configurational average over the disorder is replaced by a ground-state matrix element in a translationally invariant system. The analyticity of the resulting approximate Green's function is proved. Numerical results for the self-consistent single-site and pair approximations are presented for the vibrational and electronic properties of disordered linear chains with diagonal, off-diagonal, and environmental disorder

Self-consistent T-matrix theory of superconductivity

Czech Academy of Sciences Publication Activity Database

Šopík, B.; Lipavský, Pavel; Männel, M.; Morawetz, K.; Matlock, P.

2011-01-01

Roč. 84, č. 9 (2011), 094529/1-094529/13 ISSN 1098-0121 R&D Projects: GA ČR GAP204/10/0212; GA ČR(CZ) GAP204/11/0015 Institutional research plan: CEZ:AV0Z10100521 Keywords : superconductivity * T-matrix * superconducting gap * restricted self-consistency Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.691, year: 2011

Self-consistent electronic structure of the contracted tungsten (001) surface

International Nuclear Information System (INIS)

Posternak, M.; Krakauer, H.; Freeman, A.J.

1982-01-01

Self-consistent linearized-augmented-plane-wave energy-band studies using the warped muffin-tin approximation for a seven-layer W(001) single slab with the surface-layer separation contracted by 6% of the bulk interlayer spacing are reported. Surface electronic structure, local densities of states, generalized susceptibility for the surface, work function, and core-level shifts are found to have insignificant differences with corresponding results for the unrelaxed surface. Several differences in surface states between theory and recent angle-resolved photoemission experiments are discussed in the light of new proposed models of the actual unreconstructed surface structure at high temperatures

Self-shielding models of MICROX-2 code: Review and updates

International Nuclear Information System (INIS)

Hou, J.; Choi, H.; Ivanov, K.N.

2014-01-01

Highlights: • The MICROX-2 code has been improved to expand its application to advanced reactors. • New fine-group cross section libraries based on ENDF/B-VII have been generated. • Resonance self-shielding and spatial self-shielding models have been improved. • The improvements were assessed by a series of benchmark calculations against MCNPX. - Abstract: The MICROX-2 is a transport theory code that solves for the neutron slowing-down and thermalization equations of a two-region lattice cell. The MICROX-2 code has been updated to expand its application to advanced reactor concepts and fuel cycle simulations, including generation of new fine-group cross section libraries based on ENDF/B-VII. In continuation of previous work, the MICROX-2 methods are reviewed and updated in this study, focusing on its resonance self-shielding and spatial self-shielding models for neutron spectrum calculations. The improvement of self-shielding method was assessed by a series of benchmark calculations against the Monte Carlo code, using homogeneous and heterogeneous pin cell models. The results have shown that the implementation of the updated self-shielding models is correct and the accuracy of physics calculation is improved. Compared to the existing models, the updates reduced the prediction error of the infinite multiplication factor by ∼0.1% and ∼0.2% for the homogeneous and heterogeneous pin cell models, respectively, considered in this study

Quantitative verification of ab initio self-consistent laser theory.

Science.gov (United States)

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.

Renormalization of self-consistent Schwinger-Dyson equations at finite temperature

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2002-01-01

We show that Dyson resummation schemes based on Baym's Φ-derivable approximations can be renormalized with counter term structures solely defined on the vacuum level. First applications to the self-consistent solution of the sunset self-energy in φ 4 -theory are presented. (orig.)

A self-consistent model of rich clusters of galaxies. I. The galactic component of a cluster

International Nuclear Information System (INIS)

Konyukov, M.V.

1985-01-01

It is shown that to obtain the distribution function for the galactic component of a cluster reduces in the last analysis to solving the boundary-value problem for the gravitational potential of a self-consistent field. The distribution function is determined by two main parameters. An algorithm is constructed for the solution of the problem, and a program is set up to solve it. It is used to establish the region of values of the parameters in the problem for which solutions exist. The scheme proposed is extended to the case where there exists in the cluster a separate central body with a known density distribution (for example, a cD galaxy). A method is indicated for the estimation of the parameters of the model from the results of observations of clusters of galaxies in the optical range

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

International Nuclear Information System (INIS)

Albaugh, Alex; Demerdash, Omar; Head-Gordon, Teresa

2015-01-01

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 course 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

Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

DEFF Research Database (Denmark)

Miyagi, Haruhide; Madsen, Lars Bojer

2013-01-01

We present the time-dependent restricted-active-space self-consistent-field (TD-RASSCF) theory as a framework for the time-dependent many-electron problem. The theory generalizes the multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory by incorporating the restricted-active-space scheme...... well known in time-independent quantum chemistry. Optimization of the orbitals as well as the expansion coefficients at each time step makes it possible to construct the wave function accurately while using only a relatively small number of electronic configurations. In numerical calculations of high...

Self-consistent simulation of the CSR effect on beam emittance

CERN Document Server

Li, R

1999-01-01

When a microbunch with high charge traverses a curved trajectory, the curvature-induced Coherent Synchrotron Radiation (CSR) and space-charge forces may cause serious emittance degradation. Earlier analyses based on rigid-line charge model are helpful in understanding the mechanism of this curvature-induced bunch self-interaction. In reality, however, the bunch has finite transverse size and its dynamics respond to the CSR force. In this paper, we present the first self-consistent simulation for the study of the impact of CSR on beam optics. With the bunch represented by a set of macroparticles, the dynamics of the bunch under the influence of the CSR force are simulated, where the CSR force in turn depends on the history of bunch charge distribution and current density in accordance to causality. This simulation is bench-marked with previous analytical results for a rigid-line bunch. The algorithm applied in the simulation will be presented, along with the simulation results obtained for bending systems in t...

Self-consistent simulation of the CSR effect on beam emittance

International Nuclear Information System (INIS)

Li, R.

1999-01-01

When a microbunch with high charge traverses a curved trajectory, the curvature-induced Coherent Synchrotron Radiation (CSR) and space-charge forces may cause serious emittance degradation. Earlier analyses based on rigid-line charge model are helpful in understanding the mechanism of this curvature-induced bunch self-interaction. In reality, however, the bunch has finite transverse size and its dynamics respond to the CSR force. In this paper, we present the first self-consistent simulation for the study of the impact of CSR on beam optics. With the bunch represented by a set of macroparticles, the dynamics of the bunch under the influence of the CSR force are simulated, where the CSR force in turn depends on the history of bunch charge distribution and current density in accordance to causality. This simulation is bench-marked with previous analytical results for a rigid-line bunch. The algorithm applied in the simulation will be presented, along with the simulation results obtained for bending systems in the Jefferson Lab FEL lattice

Self-consistent treatment of nuclear collective motion with an application to the giant-dipole resonance

International Nuclear Information System (INIS)

Liran, S.; Technion-Israel Inst. of Tech., Haifa. Dept. of Physics)

1977-01-01

This paper extends the recent theory of Liran, Scheefer, Scheid and Greiner on non-adiabatic cranking and nuclear collective motion. In the present work we show the self-consistency conditions for the collective motion, which are indicated by appropriate time-dependent Lagrange multipliers, can be treated explicitly. The energy conservation and the self-consistency condition in the case of one collective degree of freedom are expressed in differential form. This leads to a set of coupled differential equations in time for the many-body wave function, for the collective variable and for the Lagrange multiplier. An iteration procedure similar to that of the previous work is also presented. As an illustrative example, we investigate Brink's single-particle description of the giant-dipole resonance. In this case, the important role played by non-adiabaticity and self-consistency in determining the collective motion is demonstrated and discussed. We also consider the fact that in this example of a fast collective motion, the adiabatic cranking model of Inglis gives the correct mass parameter. (orig.) [de

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

Science.gov (United States)

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.

Self-consistent simulation of the CSR effect

International Nuclear Information System (INIS)

Li, R.; Bohn, C.L.; Bisogano, J.J.

1998-01-01

When a microbunch with high charge traverses a curved trajectory, the curvature-induced bunch self-interaction, by way of coherent synchrotron radiation (CSR) and space-charge forces, may cause serious emittance degradation. In this paper, the authors present a self-consistent simulation for the study of the impact of CSR on beam optics. The dynamics of the bunch under the influence of the CSR forces is simulated using macroparticles, where the CSR force in turn depends on the history of bunch dynamics in accordance with causality. The simulation is benchmarked with analytical results obtained for a rigid-line bunch. Here they present the algorithm used in the simulation, along with the simulation results obtained for bending systems in the Jefferson Lab (JLab) free-electron-laser (FEL) lattice

Two new integrable couplings of the soliton hierarchies with self-consistent sources

International Nuclear Information System (INIS)

Tie-Cheng, Xia

2010-01-01

A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s-tilde l(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613). Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra s-tilde l(4). In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources. (general)

Systematic homogenization and self-consistent flux and pin power reconstruction for nodal diffusion methods. 1: Diffusion equation-based theory

International Nuclear Information System (INIS)

Zhang, H.; Rizwan-uddin; Dorning, J.J.

1995-01-01

A diffusion equation-based systematic homogenization theory and a self-consistent dehomogenization theory for fuel assemblies have been developed for use with coarse-mesh nodal diffusion calculations of light water reactors. The theoretical development is based on a multiple-scales asymptotic expansion carried out through second order in a small parameter, the ratio of the average diffusion length to the reactor characteristic dimension. By starting from the neutron diffusion equation for a three-dimensional heterogeneous medium and introducing two spatial scales, the development systematically yields an assembly-homogenized global diffusion equation with self-consistent expressions for the assembly-homogenized diffusion tensor elements and cross sections and assembly-surface-flux discontinuity factors. The rector eigenvalue 1/k eff is shown to be obtained to the second order in the small parameter, and the heterogeneous diffusion theory flux is shown to be obtained to leading order in that parameter. The latter of these two results provides a natural procedure for the reconstruction of the local fluxes and the determination of pin powers, even though homogenized assemblies are used in the global nodal diffusion calculation

Hot-electron-mediated desorption rates calculated from excited-state potential energy surfaces

DEFF Research Database (Denmark)

Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

2009-01-01

We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

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

Science.gov (United States)

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

2018-03-01

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

Bootstrapping gravity: A consistent approach to energy-momentum self-coupling

International Nuclear Information System (INIS)

Butcher, Luke M.; Hobson, Michael; Lasenby, Anthony

2009-01-01

It is generally believed that coupling the graviton (a classical Fierz-Pauli massless spin-2 field) to its own energy-momentum tensor successfully recreates the dynamics of the Einstein field equations order by order; however the validity of this idea has recently been brought into doubt [T. Padmanabhan, Int. J. Mod. Phys. D 17, 367 (2008).]. Motivated by this, we present a graviton action for which energy-momentum self-coupling is indeed consistent with the Einstein field equations. The Hilbert energy-momentum tensor for this graviton is calculated explicitly and shown to supply the correct second-order term in the field equations; in contrast, the Fierz-Pauli action fails to supply the correct term. A formalism for perturbative expansions of metric-based gravitational theories is then developed, and these techniques employed to demonstrate that our graviton action is a starting point for a straightforward energy-momentum self-coupling procedure that, order by order, generates the Einstein-Hilbert action (up to a classically irrelevant surface term). The perturbative formalism is extended to include matter and a cosmological constant, and interactions between perturbations of a free matter field and the gravitational field are studied in a vacuum background. Finally, the effect of a nonvacuum background is examined, and the graviton is found to develop a nonvanishing 'mass-term' in the action.

Consistent calculation of the screening and exchange effects in allowed β- transitions

Science.gov (United States)

Mougeot, X.; Bisch, C.

2014-07-01

The atomic exchange effect has previously been demonstrated to have a great influence at low energy on the Pu241 β- transition. The screening effect has been given as a possible explanation for a remaining discrepancy. Improved calculations have been made to consistently evaluate these two atomic effects, compared here to the recent high-precision measurements of Pu241 and Ni63 β spectra. In this paper a screening correction has been defined to account for the spatial extension of the electron wave functions. Excellent overall agreement of about 1% from 500 eV to the end-point energy has been obtained for both β spectra, which demonstrates that a rather simple β decay model for allowed transitions, including atomic effects within an independent-particle model, is sufficient to describe well the current most precise measurements.

Self-consistent description of static properties of nuclear deformation from nucleon-nucleon effective interactions

International Nuclear Information System (INIS)

Quentin, Philippe.

1975-01-01

A self-consistent description of deformed nuclei is presented in the Hartree-Fock approximation after correcting in an approximate but variational way for pairing correlations. Density dependent phenomenological effective interactions have been used, mainly according to the Skyrme's parametrization. Methods in use and various related approximations are reviewed in an extensive way. Calculated nuclei belong to the s-d shell, to the rare earth region, to the two transitional regions before and after the latter region, and to the actinide region. For all these nuclei, calculated deformation properties agree remarkably well with experimental data. Such results are extensively compared with those obtained in the more phenomenological approach due to Strutinsky. Finally the hypotheses formulated by Strutinsky are checked numerically in a systematic way, thus leading to the conclusion of the validity of the Strutinsky method [fr

Effective source approach to self-force calculations

International Nuclear Information System (INIS)

Vega, Ian; Wardell, Barry; Diener, Peter

2011-01-01

Numerical evaluation of the self-force on a point particle is made difficult by the use of delta functions as sources. Recent methods for self-force calculations avoid delta functions altogether, using instead a finite and extended 'effective source' for a point particle. We provide a review of the general principles underlying this strategy, using the specific example of a scalar point charge moving in a black hole spacetime. We also report on two new developments: (i) the construction and evaluation of an effective source for a scalar charge moving along a generic orbit of an arbitrary spacetime, and (ii) the successful implementation of hyperboloidal slicing that significantly improves on previous treatments of boundary conditions used for effective-source-based self-force calculations. Finally, we identify some of the key issues related to the effective source approach that will need to be addressed by future work.

Comment on self-consistent model of black hole formation and evaporation

International Nuclear Information System (INIS)

Ho, Pei-Ming

2015-01-01

In an earlier work, Kawai et al. proposed a model of black-hole formation and evaporation, in which the geometry of a collapsing shell of null dust is studied, including consistently the back reaction of its Hawking radiation. In this note, we illuminate the implications of their work, focusing on the resolution of the information loss paradox and the problem of the firewall.

Self consistent and covariant propagation of pions, nucleon and isobar resonances in cold nuclear matter

International Nuclear Information System (INIS)

Korpa, C.L.; Lutz, M.F.M.; Technische Univ. Darmstadt

2003-06-01

We evaluate the in-medium spectral functions for pions, nucleon and isobar resonances in a self consistent and covariant manner. The calculations are based on a recently developed formulation which leads to predictions in terms of the pion-nucleon scattering phase shifts and a set of Migdal parameters describing important short range correlation effects. We do not observe any significant softening of pion modes if we insist on reasonable isobar resonance properties but predict a considerable broadening of the N(1440) and N(1520) resonances in nuclear matter. (orig.)

Modeling polymer-induced interactions between two grafted surfaces: comparison between interfacial statistical associating fluid theory and self-consistent field theory.

Science.gov (United States)

Jain, Shekhar; Ginzburg, Valeriy V; Jog, Prasanna; Weinhold, Jeffrey; Srivastava, Rakesh; Chapman, Walter G

2009-07-28

The interaction between two polymer grafted surfaces is important in many applications, such as nanocomposites, colloid stabilization, and polymer alloys. In our previous work [Jain et al., J. Chem. Phys. 128, 154910 (2008)], we showed that interfacial statistical associating fluid density theory (iSAFT) successfully calculates the structure of grafted polymer chains in the absence/presence of a free polymer. In the current work, we have applied this density functional theory to calculate the force of interaction between two such grafted monolayers in implicit good solvent conditions. In particular, we have considered the case where the segment sizes of the free (sigma(f)) and grafted (sigma(g)) polymers are different. The interactions between the two monolayers in the absence of the free polymer are always repulsive. However, in the presence of the free polymer, the force either can be purely repulsive or can have an attractive minimum depending upon the relative chain lengths of the free (N(f)) and grafted polymers (N(g)). The attractive minimum is observed only when the ratio alpha = N(f)/N(g) is greater than a critical value. We find that these critical values of alpha satisfy the following scaling relation: rho(g) square root(N(g)) beta(3) proportional to alpha(-lambda), where beta = sigma(f)/sigma(g) and lambda is the scaling exponent. For beta = 1 or the same segment sizes of the free and grafted polymers, this scaling relation is in agreement with those from previous theoretical studies using self-consistent field theory (SCFT). Detailed comparisons between iSAFT and SCFT are made for the structures of the monolayers and their forces of interaction. These comparisons lead to interesting implications for the modeling of nanocomposite thermodynamics.

Self-Shielding Treatment to Perform Cell Calculation for Seed Furl In Th/U Pwr Using Dragon Code

Directory of Open Access Journals (Sweden)

Ahmed Amin El Said Abd El Hameed

2015-08-01

Full Text Available Time and precision of the results are the most important factors in any code used for nuclear calculations. Despite of the high accuracy of Monte Carlo codes, MCNP and Serpent, in many cases their relatively long computational time leads to difficulties in using any of them as the main calculation code. Usually, Monte Carlo codes are used only to benchmark the results. The deterministic codes, which are usually used in nuclear reactor’s calculations, have limited precision, due to the approximations in the methods used to solve the multi-group transport equation. Self- Shielding treatment, an algorithm that produces an average cross-section defined over the complete energy domain of the neutrons in a nuclear reactor, is responsible for the biggest error in any deterministic codes. There are mainly two resonance self-shielding models commonly applied: models based on equivalence and dilution and models based on subgroup approach. The fundamental problem with any self-shielding method is that it treats any isotope as there are no other isotopes with resonance present in the reactor. The most practical way to solve this problem is to use multi-energy groups (50-200 that are chosen in a way that allows us to use all major resonances without self-shielding. In this paper, we perform cell calculations, for a fresh seed fuel pin which is used in thorium/uranium reactors, by solving 172 energy group transport equation using the deterministic DRAGON code, for the two types of self-shielding models (equivalence and dilution models and subgroup models Using WIMS-D5 and DRAGON data libraries. The results are then tested by comparing it with the stochastic MCNP5 code.  We also tested the sensitivity of the results to a specific change in self-shielding method implemented, for example the effect of applying Livolant-Jeanpierre Normalization scheme and Rimman Integration improvement on the equivalence and dilution method, and the effect of using Ribbon

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

Science.gov (United States)

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.

Modelling lateral beam quality variations in pencil kernel based photon dose calculations

International Nuclear Information System (INIS)

Nyholm, T; Olofsson, J; Ahnesjoe, A; Karlsson, M

2006-01-01

Standard treatment machines for external radiotherapy are designed to yield flat dose distributions at a representative treatment depth. The common method to reach this goal is to use a flattening filter to decrease the fluence in the centre of the beam. A side effect of this filtering is that the average energy of the beam is generally lower at a distance from the central axis, a phenomenon commonly referred to as off-axis softening. The off-axis softening results in a relative change in beam quality that is almost independent of machine brand and model. Central axis dose calculations using pencil beam kernels show no drastic loss in accuracy when the off-axis beam quality variations are neglected. However, for dose calculated at off-axis positions the effect should be considered, otherwise errors of several per cent can be introduced. This work proposes a method to explicitly include the effect of off-axis softening in pencil kernel based photon dose calculations for arbitrary positions in a radiation field. Variations of pencil kernel values are modelled through a generic relation between half value layer (HVL) thickness and off-axis position for standard treatment machines. The pencil kernel integration for dose calculation is performed through sampling of energy fluence and beam quality in sectors of concentric circles around the calculation point. The method is fully based on generic data and therefore does not require any specific measurements for characterization of the off-axis softening effect, provided that the machine performance is in agreement with the assumed HVL variations. The model is verified versus profile measurements at different depths and through a model self-consistency check, using the dose calculation model to estimate HVL values at off-axis positions. A comparison between calculated and measured profiles at different depths showed a maximum relative error of 4% without explicit modelling of off-axis softening. The maximum relative error

Standard values of fugacity for sulfur which are self-consistent with the low-pressure phase diagram

Energy Technology Data Exchange (ETDEWEB)

Marriott, Robert A., E-mail: rob.marriott@ucalgary.ca [Alberta Sulphur Research Ltd., University of Calgary, Alberta (Canada); Wan, Herman H. [Alberta Sulphur Research Ltd., University of Calgary, Alberta (Canada)

2011-08-15

Highlights: > We have provided a method for calculating the fugacity for elemental sulfur. > Calculated sulfur fugacities can be used in sulfur equilibrium models. > The sulfur fugacities also can be used to locate the phase changes in the low-pressure phase diagram. > We have measured the 'natural' melting point of sulfur, and found it to be T = 388.5 {+-} 0.2 K. - Abstract: A method for calculating the fugacity of pure sulfur in the {alpha}-solid, {beta}-solid and liquid phase regions has been reported for application to industrial equilibrium conditions, e.g., high-pressure solubility of sulfur in sour gas. The fugacity calculations are self-consistent with the low-pressure phase diagram. As recently discussed by Ferreira and Lobo , empirical fitting of the experimental data does not yield consistent behaviour for the low-pressure phase diagram of elemental sulfur. In particular, there is a discrepancy between the vapour pressure of {beta}-solid (monoclinic) and liquid sulfur at the fusion temperature. We have provided an alternative semi-empirical approach which allows one to calculate values of the fugacity at conditions removed from the conditions of the pure sulfur phase transitions. For our approach, we have forced the liquid vapour pressure to equal the {beta}-solid vapour pressure at the {beta}-l-g triple point corresponding to the 'natural' fusion temperature for {beta}-solid. Many studies show a higher 'observed' fusion temperature for elemental sulfur. The non-reversible conditions for 'observed' fusion conditions for elemental sulfur result from a kinetically hindered melt which causes some thermodynamic measurements to be related to a metastable S{sub 8} liquid. We have measured the 'natural' fusion temperature, T{sub fus}{sup {beta}}(exp.)=(388.5{+-}0.2)K at p = 89.9 kPa, which is consistent with literature fusion data at higher-pressures. Using our semi-empirical approach, we have used or found the

Analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field method

Directory of Open Access Journals (Sweden)

N.Yoshida

2007-09-01

Full Text Available An analytical free energy gradient for the molecular Ornstein-Zernike self-consistent-field (MOZ-SCF method is presented. MOZ-SCF theory is one of the theories to considering the solvent effects on the solute electronic structure in solution. [Yoshida N. et al., J. Chem. Phys., 2000, 113, 4974] Molecular geometries of water, formaldehyde, acetonitrile and acetone in water are optimized by analytical energy gradient formula. The results are compared with those from the polarizable continuum model (PCM, the reference interaction site model (RISM-SCF and the three dimensional (3D RISM-SCF.

Self-consistent quasi-particle RPA for the description of superfluid Fermi systems

CERN Document Server

Rahbi, A; Chanfray, G; Schuck, P

2002-01-01

Self-Consistent Quasi-Particle RPA (SCQRPA) is for the first time applied to a more level pairing case. Various filling situation and values for the coupling constant are considered. Very encouraging results in comparison with the exact solution of the model are obtaining. The nature of the low lying mode in SCQRPA is identified. The strong reduction of the number fluctuation in SCQRPA vs BCS is pointed out. The transition from superfluidity to the normal fluid case is carefully investigated.

Validation of calculated self-shielding factors for Rh foils

Science.gov (United States)

Jaćimović, R.; Trkov, A.; Žerovnik, G.; Snoj, L.; Schillebeeckx, P.

2010-10-01

Rhodium foils of about 5 mm diameter were obtained from IRMM. One foil had thickness of 0.006 mm and three were 0.112 mm thick. They were irradiated in the pneumatic transfer system and in the carousel facility of the TRIGA reactor at the Jožef Stefan Institute. The foils were irradiated bare and enclosed in small cadmium boxes (about 2 g weight) of 1 mm thickness to minimise the perturbation of the local neutron flux. They were co-irradiated with 5 mm diameter and 0.2 mm thick Al-Au (0.1%) alloy monitor foils. The resonance self-shielding corrections for the 0.006 and 0.112 mm thick samples were calculated by the Monte Carlo simulation and amount to about 10% and 60%, respectively. The consistency of measurements confirmed the validity of self-shielding factors. Trial estimates of Q0 and k0 factors for the 555.8 keV gamma line of 104Rh were made and amount to 6.65±0.18 and (6.61±0.12)×10 -2, respectively.

Local conditions for the Pauli potential in order to yield self-consistent electron densities exhibiting proper atomic shell structure

Energy Technology Data Exchange (ETDEWEB)

Finzel, Kati, E-mail: kati.finzel@liu.se [Linköpings University, IFM Department of Physics, 58183 Linköping (Sweden)

2016-01-21

The local conditions for the Pauli potential that are necessary in order to yield self-consistent electron densities from orbital-free calculations are investigated for approximations that are expressed with the help of a local position variable. It is shown that those local conditions also apply when the Pauli potential is given in terms of the electron density. An explicit formula for the Ne atom is given, preserving the local conditions during the iterative procedure. The resulting orbital-free electron density exhibits proper shell structure behavior and is in close agreement with the Kohn-Sham electron density. This study demonstrates that it is possible to obtain self-consistent orbital-free electron densities with proper atomic shell structure from simple one-point approximations for the Pauli potential at local density level.

Pearl-necklace structures in core-shell molecular brushes: Experiments, Monte Carlo simulations and self-consistent field modeling

NARCIS (Netherlands)

Polotsky, A.; Charlaganov, M.; Xu, Y.P.; Leermakers, F.A.M.; Daoud, M.; Muller, A.H.E.; Dotera, T.; Borisov, O.V.

2008-01-01

We present theoretical arguments and experimental evidence for a longitudinal instability in core-shell cylindrical polymer brushes with a solvophobic inner (core) block and a solvophilic outer (shell) block in selective solvents. The two-gradient self-consistent field Scheutjens-Fleer (SCF-SF)

A Self-consistent Model for a Full Cycle of Recurrent Novae—Wind Mass-loss Rate and X-Ray Luminosity

Energy Technology Data Exchange (ETDEWEB)

Kato, Mariko [Department of Astronomy, Keio University, Hiyoshi, Yokohama 223-8521 (Japan); Saio, Hideyuki [Astronomical Institute, Graduate School of Science, Tohoku University, Sendai, 980-8578 (Japan); Hachisu, Izumi, E-mail: mariko.kato@hc.st.keio.ac.jp [Department of Earth Science and Astronomy, College of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902 (Japan)

2017-04-01

An unexpectedly slow evolution in the pre-optical-maximum phase was suggested in the very short recurrence period of nova M31N 2008-12a. To obtain reasonable nova light curves we have improved our calculation method by consistently combining optically thick wind solutions of hydrogen-rich envelopes with white dwarf (WD) structures calculated by a Henyey-type evolution code. The wind mass-loss rate is properly determined with high accuracy. We have calculated light curve models for 1.2 M {sub ⊙} and 1.38 M {sub ⊙} WDs with mass accretion rates corresponding to recurrence periods of 10 yr and 1 yr, respectively. The outburst lasts 590/29 days, in which the pre-optical-maximum phase is 82/16 days, for 1.2/1.38 M {sub ⊙}, respectively. Optically thick winds start at the end of the X-ray flash and cease at the beginning of the supersoft X-ray phase. We also present supersoft X-ray light curves including a prompt X-ray flash and later supersoft X-ray phase.

URR-PACK: Calculating Self-Shielding in the Unresolved Resonance Energy Range

International Nuclear Information System (INIS)

Cullen, Dermott E.; Trkov, Andrej

2016-07-01

This report describes HOW to calculate self-shielding in the unresolved resonance region (URR), in terms of the computer codes we provide to allow a user to do these calculations himself. Here we only describe HOW to calculate; a longer companion report describes in detail WHY it is necessary to include URR self-shielding.

Generic Schemes for Single-Molecule Kinetics. 3: Self-Consistent Pathway Solutions for Nonrenewal Processes.

Science.gov (United States)

Piephoff, D Evan; Cao, Jianshu

2018-04-23

We recently developed a pathway analysis framework (paper 1) for describing single-molecule kinetics for renewal (i.e., memoryless) processes based on the decomposition of a kinetic scheme into generic structures. In our approach, waiting time distribution functions corresponding to such structures are expressed in terms of self-consistent pathway solutions and concatenated to form measurable probability distribution functions (PDFs), affording a simple way to decompose and recombine a network. Here, we extend this framework to nonrenewal processes, which involve correlations between events, and employ it to formulate waiting time PDFs, including the first-passage time PDF, for a general kinetic network model. Our technique does not require the assumption of Poissonian kinetics, permitting a more general kinetic description than the usual rate approach, with minimal topological restrictiveness. To demonstrate the usefulness of this technique, we provide explicit calculations for our general model, which we adapt to two generic schemes for single-enzyme turnover with conformational interconversion. For each generic scheme, wherein the intermediate state(s) need not undergo Poissonian decay, the functional dependence of the mean first-passage time on the concentration of an external substrate is analyzed. When conformational detailed balance is satisfied, the enzyme turnover rate (related to the mean first-passage time) reduces to the celebrated Michaelis-Menten functional form, consistent with our previous work involving a similar scheme with all rate processes, thereby establishing further generality to this intriguing result. Our framework affords a general and intuitive approach for evaluating measurable waiting time PDFs and their moments, making it a potentially useful kinetic tool for a wide variety of single-molecule processes.

Nuclear charge-exchange excitations in a self-consistent covariant approach

International Nuclear Information System (INIS)

Liang, Haozhao

2010-01-01

-isospin resonances via the exchange terms, which leads to a profound effect in the nuclear isovector properties, e.g., the density dependence of the symmetry energy in nuclear matter. In the investigation of the isospin symmetry-breaking corrections for the superallowed β decays, it is found that the corrections δ c are sensitive to the proper treatments of the Coulomb mean field, but not so much to specific effective interactions. With these corrections δ c , the nucleus-independent Ft values are obtained in combination with the experimental ft values in the most recent survey and the improved radiative corrections. The values of Cabibbo-Kobayashi-Maskawa matrix element |V ud | thus obtained well agree with those obtained in neutron decay, pion decay, and nuclear mirror transitions, while the sum of squared top-row elements somehow deviates from the unitarity condition. Expressing the weak lepton-hadron interaction in the standard current-current form, the relevant transitions from the nuclear ground state to the excited states are calculated with RHF+RPA approach. In this way, the semileptonic weak interaction processes, e.g., neutrino reactions, charged lepton capture, β-decays, can be investigated microscopically and self-consistently. First illustrative calculations of the inclusive neutrino-nucleus cross section are performed for the 16 O(ν e ,e - ) 16 F reaction, and a good agreement with the previous theoretical studies is obtained. The main effort is dedicated to discussing the substantial influence of different recipes for the axial vector coupling strength and the theoretical low-lying excited states of the daughter nucleus. (author)

Multi-component nuclear energy system to meet requirement of self-consistency

International Nuclear Information System (INIS)

Saito, Masaki; Artisyuk, Vladimir; Shmelev, Anotolii; Korovin, Yorii

2000-01-01

Environmental harmonization of nuclear energy technology is considered as an absolutely necessary condition in its future successful development for peaceful use. Establishment of Self-Consistent Nuclear Energy System, that simultaneously meets four requirements - energy production, fuel production, burning of radionuclides and safety, strongly relies on the neutron excess generation. Implementation of external non-fission based neutron sources into fission energy system would open the possibility of approaching Multicomponent Self-Consistent Nuclear Energy System with unlimited fuel resources, zero radioactivity release and high protection against uncontrolled proliferation of nuclear materials. (author)

Self-consistent equilibrium in a cylindrical, dissipative reverse field pinch

International Nuclear Information System (INIS)

Guo, S.C.; Paccagnella, R.

1994-01-01

One of the authors (C.L.S.) recently proposed a dissipative model to self-consistently solve the equilibrium problem in a free-boundary plasma column under cylindrical symmetry. In the present paper, on one hand the problem is strongly specialized to circular symmetry and to Ohm's and Fourier's laws without off-diagonal contributions; on the other hand, it is generalized by adding a dynamo effective electric field E d in Ohm's law, based on the standard turbulent model. This seems appropriate enough to study RFP equilibria, since it is well known that a stationary and cylindrically symmetric RFP is incompatible with a classical Ohm's law. Reasonably, only numerical solutions are expected to be accessible in general; but the further simplified problem with scalar and constant electric resistivity and constant dynamo coefficient α (E d =αB) can be solved analytically by elementary means. (author) 4 refs., 2 figs

Evolution of helium stars: a self-consistent determination of the boundary of a helium burning convective core

International Nuclear Information System (INIS)

Savonije, G.J.; Takens, R.J.

1976-01-01

A generalization of the Henyey-scheme is given that introduces the mass of the convective core and the density at the outer edge of the convective core boundary as unknowns which have to be solved simultaneously with the other unknowns. As a result, this boundary is determined in a physically self-consistent way for expanding as well as contracting cores, i.e. during the Henyey iterative cycle; its position becomes consistent with the overall physical structure of the star, including the run of the chemical abundances throughout the star. Using this scheme, the evolution of helium stars was followed up to carbon ignition for a number of stellar masses. As compared with some earlier investigations, the calculations show a rather large increase in mass of the convective cores during core helium burning. Evolutionary calculations for a 2M(sun) helium star show that the critical mass for which a helium star ignites carbon non-degenerately lies near 2M(sun). (orig.) [de

A semiempirical self-consistent CNDO/2M scheme for calculation of clusters simulating active sites on transition metal oxides

Energy Technology Data Exchange (ETDEWEB)

Korsunov, V A; Chuvylkin, N D; Zhidomirov, G M; Kazanskii, V B

1978-09-01

The developed CNDO/2M scheme, which allows for the presence of up to five different ''end quasi-atoms'' in a cluster, was implemented in a FORTRAN program and tested in calculation of ScO, ScF, and MnO/sub 4/- systems and of model clusters HOX(OH)/sub 3/ and HOXO/sub 3/ for X = Si and Ti. The calculation results showed that the CNDO/2M scheme is well-suited for qualitative quantum-chemical analysis of intermediate para- and diamagnetic oxygen containing complexes involved in heterogeneous processes catalyzed by TM oxides.

Self-consistent embedded-cluster calculations of the electronic structure of alkaline earth fluorides in the Hartree-Fock-Slater approximation

International Nuclear Information System (INIS)

Amaral, N.C.; Maffeo, B.; Guenzburger, D.J.R.

1982-01-01

Molecular orbitals calculations were performed for clusters representing the CaF 2 , SrF 2 and BaF 2 ionic crystals. The discrete variational method was employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons were made with existing band structure calculations. (Author) [pt

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations.

Science.gov (United States)

Laun, Joachim; Vilela Oliveira, Daniel; Bredow, Thomas

2018-02-22

Consistent basis sets of double- and triple-zeta valence with polarization quality for the fifth period have been derived for periodic quantum-chemical solid-state calculations with the crystalline-orbital program CRYSTAL. They are an extension of the pob-TZVP basis sets, and are based on the full-relativistic effective core potentials (ECPs) of the Stuttgart/Cologne group and on the def2-SVP and def2-TZVP valence basis of the Ahlrichs group. We optimized orbital exponents and contraction coefficients to supply robust and stable self-consistent field (SCF) convergence for a wide range of different compounds. The computed crystal structures are compared to those obtained with standard basis sets available from the CRYSTAL basis set database. For the applied hybrid density functional PW1PW, the average deviations of calculated lattice constants from experimental references are smaller with pob-DZVP and pob-TZVP than with standard basis sets. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Self-consistent simulations of nonlinear magnetohydrodynamics and profile evolution in stellarator configurations

Energy Technology Data Exchange (ETDEWEB)

Schlutt, M. G.; Hegna, C. C.; Sovinec, C. R. [University of Wisconsin-Madison, 1500 Engineering Dr., Madison, Wisconsin 53706 (United States); Held, E. D. [Utah State University, Logan, Utah 84322 (United States); Kruger, S. E. [Tech-X Corporation, 5621 Arapahoe Ave., Boulder, Colorado 80303 (United States)

2013-05-15

Self-consistent extended MHD framework is used to investigate nonlinear macroscopic dynamics of stellarator configurations. In these calculations, initial conditions are given by analytical 3-D vacuum solutions. Finite beta discharges in a straight stellarator are simulated. Vacuum magnetic fields are applied to produce stellarator-like rotational transform profiles with iota(0) ≤ 0.5 and iota(0) ≥ 0.5. The vacuum magnetic fields are either helically symmetric or spoiled by the presence of magnetic harmonics of incommensurate helicity. As heat is added to the system, pressure-driven instabilities are excited when a critical β is exceeded. These instabilities may grow to large amplitude and effectively terminate the discharge, or they may saturate nonlinearly as the configuration evolves. In all of these studies, anisotropic heat conduction is allowed with κ{sub ∥}/κ{sub ⊥}=10{sup 4}−10{sup 7}.

Self-consistent treatment of spin and magnetization dynamic effect in spin transfer switching

International Nuclear Information System (INIS)

Guo Jie; Tan, Seng Ghee; Jalil, Mansoor Bin Abdul; Koh, Dax Enshan; Han, Guchang; Meng, Hao

2011-01-01

The effect of itinerant spin moment (m) dynamic in spin transfer switching has been ignored in most previous theoretical studies of the magnetization (M) dynamics. Thus in this paper, we proposed a more refined micromagnetic model of spin transfer switching that takes into account in a self-consistent manner of the coupled m and M dynamics. The numerical results obtained from this model further shed insight on the switching profiles of m and M, both of which show particular sensitivity to parameters such as the anisotropy field, the spin torque field, and the initial deviation between m and M.

Consistency between Self-Reported and Recorded Values for Clinical Measures

OpenAIRE

III, Joseph Thomas; Paulet, Mindy; Rajpura, Jigar R.

2016-01-01

Objectives. This study evaluated consistency between self-reported values for clinical measures and recorded clinical measures. Methods. Self-reported values were collected for the clinical measures: systolic blood pressure, diastolic blood pressure, glucose level, height, weight, and cholesterol from health risk assessments completed by enrollees in a privately insured cohort. Body mass index (BMI) was computed from reported height and weight. Practitioner recorded values for the clinical me...

Nucleation, growth and transport modelling of helium bubbles under nuclear irradiation in lead–lithium with the self-consistent nucleation theory and surface tension corrections

International Nuclear Information System (INIS)

Fradera, J.; Cuesta-López, S.

2013-01-01

Highlights: • The work presented in this manuscript provides a reliable computational tool to quantify the He complex phenomena in a HCLL. • A model based on the self-consistent nucleation theory (SCT) is exposed. It includes radiation induced nucleation modelling and surface tension corrections. • Results informed reinforce the necessity of conducting experiments to determine nucleation conditions and bubble transport parameters in LM breeders. • Our findings and model provide a good qualitative insight into the helium nucleation phenomenon in LM systems for fusion technology and can be used to identify key system parameters. -- Abstract: Helium (He) nucleation in liquid metal breeding blankets of a DT fusion reactor may have a significant impact regarding system design, safety and operation. Large He production rates are expected due to tritium (T) fuel self-sufficiency requirement, as both, He and T, are produced at the same rate. Low He solubility, local high concentrations, radiation damage and fluid discontinuities, among other phenomena, may yield the necessary conditions for He nucleation. Hence, He nucleation may have a significant impact on T inventory and may lower the T breeding ratio. A model based on the self-consistent nucleation theory (SCT) with a surface tension curvature correction model has been implemented in OpenFOAM ® CFD code. A modification through a single parameter of the necessary nucleation condition is proposed in order to take into account all the nucleation triggering phenomena, specially radiation induced nucleation. Moreover, the kinetic growth model has been adapted so as to allow for the transition from a critical cluster to a macroscopic bubble with a diffusion growth process. Limitations and capabilities of the models are shown by means of zero-dimensional simulations and sensitivity analyses to key parameters under HCLL breeding unit conditions. Results provide a good qualitative insight into the helium nucleation

Nucleation, growth and transport modelling of helium bubbles under nuclear irradiation in lead–lithium with the self-consistent nucleation theory and surface tension corrections

Energy Technology Data Exchange (ETDEWEB)

Fradera, J., E-mail: jfradera@ubu.es; Cuesta-López, S., E-mail: scuesta@ubu.es

2013-12-15

Highlights: • The work presented in this manuscript provides a reliable computational tool to quantify the He complex phenomena in a HCLL. • A model based on the self-consistent nucleation theory (SCT) is exposed. It includes radiation induced nucleation modelling and surface tension corrections. • Results informed reinforce the necessity of conducting experiments to determine nucleation conditions and bubble transport parameters in LM breeders. • Our findings and model provide a good qualitative insight into the helium nucleation phenomenon in LM systems for fusion technology and can be used to identify key system parameters. -- Abstract: Helium (He) nucleation in liquid metal breeding blankets of a DT fusion reactor may have a significant impact regarding system design, safety and operation. Large He production rates are expected due to tritium (T) fuel self-sufficiency requirement, as both, He and T, are produced at the same rate. Low He solubility, local high concentrations, radiation damage and fluid discontinuities, among other phenomena, may yield the necessary conditions for He nucleation. Hence, He nucleation may have a significant impact on T inventory and may lower the T breeding ratio. A model based on the self-consistent nucleation theory (SCT) with a surface tension curvature correction model has been implemented in OpenFOAM{sup ®} CFD code. A modification through a single parameter of the necessary nucleation condition is proposed in order to take into account all the nucleation triggering phenomena, specially radiation induced nucleation. Moreover, the kinetic growth model has been adapted so as to allow for the transition from a critical cluster to a macroscopic bubble with a diffusion growth process. Limitations and capabilities of the models are shown by means of zero-dimensional simulations and sensitivity analyses to key parameters under HCLL breeding unit conditions. Results provide a good qualitative insight into the helium

Self-consistent Maxwell-Bloch theory of quantum-dot-population switching in photonic crystals

International Nuclear Information System (INIS)

Takeda, Hiroyuki; John, Sajeev

2011-01-01

We theoretically demonstrate the population switching of quantum dots (QD's), modeled as two-level atoms in idealized one-dimensional (1D) and two-dimensional (2D) photonic crystals (PC's) by self-consistent solution of the Maxwell-Bloch equations. In our semiclassical theory, energy states of the electron are quantized, and electron dynamics is described by the atomic Bloch equation, while electromagnetic waves satisfy the classical Maxwell equations. Near a waveguide cutoff in a photonic band gap, the local electromagnetic density of states (LDOS) and spontaneous emission rates exhibit abrupt changes with frequency, enabling large QD population inversion driven by both continuous and pulsed optical fields. We recapture and generalize this ultrafast population switching using the Maxwell-Bloch equations. Radiative emission from the QD is obtained directly from the surrounding PC geometry using finite-difference time-domain simulation of the electromagnetic field. The atomic Bloch equations provide a source term for the electromagnetic field. The total electromagnetic field, consisting of the external input and radiated field, drives the polarization components of the atomic Bloch vector. We also include a microscopic model for phonon dephasing of the atomic polarization and nonradiative decay caused by damped phonons. Our self-consistent theory captures stimulated emission and coherent feedback effects of the atomic Mollow sidebands, neglected in earlier treatments. This leads to remarkable high-contrast QD-population switching with relatively modest (factor of 10) jump discontinuities in the electromagnetic LDOS. Switching is demonstrated in three separate models of QD's placed (i) in the vicinity of a band edge of a 1D PC, (ii) near a cutoff frequency in a bimodal waveguide channel of a 2D PC, and (iii) in the vicinity of a localized defect mode side coupled to a single-mode waveguide channel in a 2D PC.

Adsorption of molecular brushes with polyelectrolyte backbones onto oppositely charged surfaces: A self-consistent field theory

NARCIS (Netherlands)

Feuz, L.; Leermakers, F.A.M.; Textor, M.; Borisov, O.V.

2008-01-01

The two-gradient version of the Scheutjens¿Fleer self-consistent field (SF-SCF) theory is employed to model the interaction between a molecular bottle brush with a polyelectrolyte backbone and neutral hydrophilic side chains and an oppositely charged surface. Our system mimics graft-copolymers with

Self-consistent Dark Matter simplified models with an s-channel scalar mediator

Energy Technology Data Exchange (ETDEWEB)

Bell, Nicole F.; Busoni, Giorgio; Sanderson, Isaac W., E-mail: n.bell@unimelb.edu.au, E-mail: giorgio.busoni@unimelb.edu.au, E-mail: isanderson@student.unimelb.edu.au [ARC Centre of Excellence for Particle Physics at the Terascale, School of Physics, The University of Melbourne, Victoria 3010 (Australia)

2017-03-01

We examine Simplified Models in which fermionic DM interacts with Standard Model (SM) fermions via the exchange of an s -channel scalar mediator. The single-mediator version of this model is not gauge invariant, and instead we must consider models with two scalar mediators which mix and interfere. The minimal gauge invariant scenario involves the mixing of a new singlet scalar with the Standard Model Higgs boson, and is tightly constrained. We construct two Higgs doublet model (2HDM) extensions of this scenario, where the singlet mixes with the 2nd Higgs doublet. Compared with the one doublet model, this provides greater freedom for the masses and mixing angle of the scalar mediators, and their coupling to SM fermions. We outline constraints on these models, and discuss Yukawa structures that allow enhanced couplings, yet keep potentially dangerous flavour violating processes under control. We examine the direct detection phenomenology of these models, accounting for interference of the scalar mediators, and interference of different quarks in the nucleus. Regions of parameter space consistent with direct detection measurements are determined.

Self-consistent Dark Matter simplified models with an s-channel scalar mediator

International Nuclear Information System (INIS)

Bell, Nicole F.; Busoni, Giorgio; Sanderson, Isaac W.

2017-01-01

We examine Simplified Models in which fermionic DM interacts with Standard Model (SM) fermions via the exchange of an s -channel scalar mediator. The single-mediator version of this model is not gauge invariant, and instead we must consider models with two scalar mediators which mix and interfere. The minimal gauge invariant scenario involves the mixing of a new singlet scalar with the Standard Model Higgs boson, and is tightly constrained. We construct two Higgs doublet model (2HDM) extensions of this scenario, where the singlet mixes with the 2nd Higgs doublet. Compared with the one doublet model, this provides greater freedom for the masses and mixing angle of the scalar mediators, and their coupling to SM fermions. We outline constraints on these models, and discuss Yukawa structures that allow enhanced couplings, yet keep potentially dangerous flavour violating processes under control. We examine the direct detection phenomenology of these models, accounting for interference of the scalar mediators, and interference of different quarks in the nucleus. Regions of parameter space consistent with direct detection measurements are determined.

Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.

Science.gov (United States)

Lee, Dominic J

2014-06-01

In this paper we consider a physical system in which two DNA molecules braid about each other. The distance between the two molecular ends, on either side of the braid, is held at a distance much larger than supercoiling radius of the braid. The system is subjected to an external pulling force, and a moment that induces the braiding. In a model, developed for understanding such a system, we assume that each molecule can be divided into a braided and unbraided section. We also suppose that the DNA is nicked so that there is no constraint of the individual linking numbers of the molecules. Included in the model are steric and electrostatic interactions, thermal fluctuations of the braided and unbraided sections of the molecule, as well as the constraint on the braid linking (catenation) number. We compare two approximations used in estimating the free energy of the braided section. One is where the amplitude of undulations of one molecule with respect to the other is determined only by steric interactions. The other is a self-consistent determination of the mean-squared amplitude of these undulations. In this second approximation electrostatics should play an important role in determining this quantity, as suggested by physical arguments. We see that if the electrostatic interaction is sufficiently large there are indeed notable differences between the two approximations. We go on to test the self-consistent approximation-included in the full model-against experimental data for such a system, and we find good agreement. However, there seems to be a slight left-right-handed braid asymmetry in some of the experimental results. We discuss what might be the origin of this small asymmetry.

On the binding of calcium by micelles composed of carboxy-modified pluronics measured by means of differential potentiometric titration and modeled with a self-consistent-field theory.

Science.gov (United States)

Lauw, Y; Leermakers, F A M; Cohen Stuart, M A; Pinheiro, J P; Custers, J P A; van den Broeke, L J P; Keurentjes, J T F

2006-12-19

We perform differential potentiometric titration measurements for the binding of Ca2+ ions to micelles composed of the carboxylic acid end-standing Pluronic P85 block copolymer (i.e., CAE-85 (COOH-(EO)26-(PO)39-(EO)26-COOH)). Two different ion-selective electrodes (ISEs) are used to detect the free calcium concentration; the first ISE is an indicator electrode, and the second is a reference electrode. The titration is done by adding the block copolymers to a known solution of Ca2+ at neutral pH and high enough temperature (above the critical micellization temperature CMT) and various amount of added monovalent salt. By measuring the difference in the electromotive force between the two ISEs, the amount of Ca2+ that is bound by the micelles is calculated. This is then used to determine the binding constant of Ca2+ with the micelles, which is a missing parameter needed to perform molecular realistic self-consistent-field (SCF) calculations. It turns out that the micelles from block copolymer CAE-85 bind Ca2+ ions both electrostatically and specifically. The specific binding between Ca2+ and carboxylic groups in the corona of the micelles is modeled through the reaction equilibrium -COOCa+ -COO- + Ca2+ with pKCa = 1.7 +/- 0.06.

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

DEFF Research Database (Denmark)

Strange, M.; Rostgaard, Carsten; Hakkinen, H.

2011-01-01

suggest that more complex gold-thiolate structures where the thiolate anchors are chemically passivated by Au adatoms are responsible for the measured conductance. Analysis of the energy level alignment obtained with DFT, Hartree-Fock, and GW reveals the importance of self-interaction corrections...

Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

International Nuclear Information System (INIS)

Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai

2014-01-01

The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S 2 (A′), S 6 (A′), and S 7 (A′) excited states were studied by using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The UV absorption bands of PITC were assigned. The vibrational assignments were done on the basis of the Fourier transform (FT)-Raman and FT-infrared measurements, the density-functional theory computations, and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohexane, acetonitrile, and methanol solvents were, respectively, obtained at 299.1, 282.4, 266.0, 252.7, 228.7, 217.8, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PITC. The results indicated that the structural dynamics in the S 2 (A′), S 6 (A′), and S 7 (A′) excited states were very different. The conical intersection point CI(S 2 /S 1 ) were predicted to play important role in the low-lying excited state decay dynamics. Two major decay channels were predicted for PITC upon excitation to the S 2 (A′) state: the radiative S 2,min → S 0 transition and the nonradiative S 2 → S 1 internal conversion via CI(S 2 /S 1 ). The differences in the decay dynamics between methyl isothiocyanate and PITC in the first light absorbing excited state were discussed. The role of the intersystem crossing point ISC(S 1 /T 1 ) in the excited state decay dynamics of PITC is evaluated

False memory production :effects of self-consistent false information and motivated cognition

OpenAIRE

Brown, Martha

1996-01-01

Remembrance of one's personal past and the development of false memories have recently received intense public scrutiny. Based upon self-schema (Markus, 1977) and selfverification (Swann, 1987) theories, two studies were conducted to investigate the hypothesis that a self-schema guides cognitive processing of self-relevant information and thereby influences the construction of a memory that includes false information, particularly more so if this information is self-schema consistent than ...

Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers

Science.gov (United States)

Cartar, William; Mørk, Jesper; Hughes, Stephen

2017-08-01

We present a powerful computational approach to simulate the threshold behavior of photonic-crystal quantum-dot (QD) lasers. Using a finite-difference time-domain (FDTD) technique, Maxwell-Bloch equations representing a system of thousands of statistically independent and randomly positioned two-level emitters are solved numerically. Phenomenological pure dephasing and incoherent pumping is added to the optical Bloch equations to allow for a dynamical lasing regime, but the cavity-mediated radiative dynamics and gain coupling of each QD dipole (artificial atom) is contained self-consistently within the model. These Maxwell-Bloch equations are implemented by using Lumerical's flexible material plug-in tool, which allows a user to define additional equations of motion for the nonlinear polarization. We implement the gain ensemble within triangular-lattice photonic-crystal cavities of various length N (where N refers to the number of missing holes), and investigate the cavity mode characteristics and the threshold regime as a function of cavity length. We develop effective two-dimensional model simulations which are derived after studying the full three-dimensional passive material structures by matching the cavity quality factors and resonance properties. We also demonstrate how to obtain the correct point-dipole radiative decay rate from Fermi's golden rule, which is captured naturally by the FDTD method. Our numerical simulations predict that the pump threshold plateaus around cavity lengths greater than N =9 , which we identify as a consequence of the complex spatial dynamics and gain coupling from the inhomogeneous QD ensemble. This behavior is not expected from simple rate-equation analysis commonly adopted in the literature, but is in qualitative agreement with recent experiments. Single-mode to multimode lasing is also observed, depending on the spectral peak frequency of the QD ensemble. Using a statistical modal analysis of the average decay rates, we also

Beta decay and muon capture rates in a self-consistent relativistic framework

Energy Technology Data Exchange (ETDEWEB)

Marketin, Tomislav; Paar, Nils; Niksic, Tamara; Vretenar, Dario [Physics Department, Faculty of Science, University of Zagreb (Croatia); Ring, Peter [Physik-Department, Technische Universitaet Muenchen, D-85748 Muenchen (Germany)

2009-07-01

A fully consistent calculation of muon capture and beta decay rates is presented, based on a microscopic theoretical framework describing the semileptonic weak interaction processes. Nuclear ground state is determined using the Relativistic Hartree-Bogolyubov (RHB) model with density dependent meson-nucleon coupling constants, and transition rates are calculated via proton-neutron relativistic quasiparticle RPA using the same interaction as in the RHB equations. Muon capture rates are calculated for a wide range of nuclei along the valley of stability, from {sup 12}C to {sup 244}Pu, with accuracy of approximately 30%, using the interaction DD-ME2. Previous studies of beta decay rates have only taken into account Gamow-Teller transitions. We extend this approach by including forbidden transitions and systematically study their contribution to decay rates of exotic nuclei along the r-process path, which are important for constraining the conditions in which nucleosynthesis takes place.

Self-consistent potential variations in magnetic wells

International Nuclear Information System (INIS)

Kesner, J.; Knorr, G.; Nicholson, D.R.

1981-01-01

Self-consistent electrostatic potential variations are considered in a spatial region of weak magnetic field, as in the proposed tandem mirror thermal barriers (with no trapped ions). For some conditions, equivalent to ion distributions with a sufficiently high net drift speed along the magnetic field, the desired potential depressions are found. When the net drift speed is not high enough, potential depressions are found only in combination with strong electric fields on the boundaries of the system. These potential depressions are not directly related to the magnetic field depression. (author)

Dynamic phonon exchange requires consistent dressing

International Nuclear Information System (INIS)

Hahne, F.J.W.; Engelbrecht, C.A.; Heiss, W.D.

1976-01-01

It is shown that states with undersirable properties (such as ghosts, states with complex eigenenergies and states with unrestricted normalization) emerge from two-body calculations using dynamic effective interactions if one is not careful in introducing single-particle self-energy insertions in a consistent manner

Self-consistent modelling of lattice strains during the in-situ tensile loading of twinning induced plasticity steel

International Nuclear Information System (INIS)

Saleh, Ahmed A.; Pereloma, Elena V.; Clausen, Bjørn; Brown, Donald W.; Tomé, Carlos N.; Gazder, Azdiar A.

2014-01-01

The evolution of lattice strains in a fully recrystallised Fe–24Mn–3Al–2Si–1Ni–0.06C TWinning Induced Plasticity (TWIP) steel subjected to uniaxial tensile loading up to a true strain of ∼35% was investigated via in-situ neutron diffraction. Typical of fcc elastic and plastic anisotropy, the {111} and {200} grain families record the lowest and highest lattice strains, respectively. Using modelling cases with and without latent hardening, the recently extended Elasto-Plastic Self-Consistent model successfully predicted the macroscopic stress–strain response, the evolution of lattice strains and the development of crystallographic texture. Compared to the isotropic hardening case, latent hardening did not have a significant effect on lattice strains and returned a relatively faster development of a stronger 〈111〉 and a weaker 〈100〉 double fibre parallel to the tensile axis. Close correspondence between the experimental lattice strains and those predicted using particular orientations embedded within a random aggregate was obtained. The result suggests that the exact orientations of the surrounding aggregate have a weak influence on the lattice strain evolution

Toward a consistent modeling framework to assess multi-sectoral climate impacts.

Science.gov (United States)

Monier, Erwan; Paltsev, Sergey; Sokolov, Andrei; Chen, Y-H Henry; Gao, Xiang; Ejaz, Qudsia; Couzo, Evan; Schlosser, C Adam; Dutkiewicz, Stephanie; Fant, Charles; Scott, Jeffery; Kicklighter, David; Morris, Jennifer; Jacoby, Henry; Prinn, Ronald; Haigh, Martin

2018-02-13

Efforts to estimate the physical and economic impacts of future climate change face substantial challenges. To enrich the currently popular approaches to impact analysis-which involve evaluation of a damage function or multi-model comparisons based on a limited number of standardized scenarios-we propose integrating a geospatially resolved physical representation of impacts into a coupled human-Earth system modeling framework. Large internationally coordinated exercises cannot easily respond to new policy targets and the implementation of standard scenarios across models, institutions and research communities can yield inconsistent estimates. Here, we argue for a shift toward the use of a self-consistent integrated modeling framework to assess climate impacts, and discuss ways the integrated assessment modeling community can move in this direction. We then demonstrate the capabilities of such a modeling framework by conducting a multi-sectoral assessment of climate impacts under a range of consistent and integrated economic and climate scenarios that are responsive to new policies and business expectations.

A fully kinetic, self-consistent particle simulation model of the collisionless plasma--sheath region

International Nuclear Information System (INIS)

Procassini, R.J.; Birdsall, C.K.; Morse, E.C.

1990-01-01

A fully kinetic particle-in-cell (PIC) model is used to self-consistently determine the steady-state potential profile in a collisionless plasma that contacts a floating, absorbing boundary. To balance the flow of particles to the wall, a distributed source region is used to inject particles into the one-dimensional system. The effect of the particle source distribution function on the source region and collector sheath potential drops, and particle velocity distributions is investigated. The ion source functions proposed by Emmert et al. [Phys. Fluids 23, 803 (1980)] and Bissell and Johnson [Phys. Fluids 30, 779 (1987)] (and various combinations of these) are used for the injection of both ions and electrons. The values of the potential drops obtained from the PIC simulations are compared to those from the theories of Emmert et al., Bissell and Johnson, and Scheuer and Emmert [Phys. Fluids 31, 3645 (1988)], all of which assume that the electron density is related to the plasma potential via the Boltzmann relation. The values of the source region and total potential drop are found to depend on the choice of the electron source function, as well as the ion source function. The question of an infinite electric field at the plasma--sheath interface, which arises in the analyses of Bissell and Johnson and Scheuer and Emmert, is also addressed

Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

Science.gov (United States)

Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

2016-07-12

A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

Link between self-consistent pressure profiles and electron internal transport barriers in tokamaks

Energy Technology Data Exchange (ETDEWEB)

Razumova, K A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Andreev, V F [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Donne, A J H [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Hogeweij, G M D [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Lysenko, S E [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Shelukhin, D A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Spakman, G W [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Vershkov, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Zhuravlev, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation)

2006-09-15

Tokamak plasmas have a tendency to self-organization: the plasma pressure profiles obtained in different operational regimes and even in various tokamaks may be represented by a single typical curve, called the self-consistent pressure profile. About a decade ago local zones with enhanced confinement were discovered in tokamak plasmas. These zones are referred to as internal transport barriers (ITBs) and they can act on the electron and/or ion fluid. Here the pressure gradients can largely exceed the gradients dictated by profile consistency. So the existence of ITBs seems to be in contradiction with the self-consistent pressure profiles (this is also often referred to as profile resilience or profile stiffness). In this paper we will discuss the interplay between profile consistency and ITBs. A summary of the cumulative information obtained from T-10, RTP and TEXTOR is given, and a coherent explanation of the main features of the observed phenomena is suggested. Both phenomena, the self-consistent profile and ITB, are connected with the density of rational magnetic surfaces, where the turbulent cells are situated. The distance between these cells determines the level of their interaction, and therefore the level of the turbulent transport. This process regulates the plasma pressure profile. If the distance is wide, the turbulent flux may be diminished and the ITB may be formed. In regions with rarefied surfaces the steeper pressure gradients are possible without instantaneously inducing pressure driven instabilities, which force the profiles back to their self-consistent shapes. Also it can be expected that the ITB region is wider for lower dq/d{rho} (more rarefied surfaces)

Generation of static solutions of self-consistent system of Einstein-Maxwell equations

International Nuclear Information System (INIS)

Anchikov, A.M.; Daishev, R.A.

1988-01-01

The theorem, according to which the static solution of the self-consistent system of the Einstein-Maxwell equations is assigned to energy static solution of the Einstein equations with the arbitrary energy-momentum tensor in the right part, is proved. As a consequence of this theorem, the way of the generation of the static solutions of the self-consistent system of the Einstein-Maxwell equations with charged dust as a source of the vacuum solutions of the Einstein equations is shown

A matched expansion approach to practical self-force calculations

International Nuclear Information System (INIS)

Anderson, Warren G; Wiseman, Alan G

2005-01-01

We discuss a practical method of computing the self-force on a particle moving through a curved spacetime. This method involves two expansions to calculate the self-force, one arising from the particle's immediate past and the other from the more distant past. The expansion in the immediate past is a covariant Taylor series and can be carried out for all geometries. The more distant expansion is a mode sum, and may be carried out in those cases where the wave equation for the field mediating the self-force admits a mode expansion of the solution. In particular, this method can be used to calculate the gravitational self-force for a particle of mass μ orbiting a black hole of mass M to order μ 2 , provided μ/M << 1. We discuss how to use these two expansions to construct a full self-force, and in particular investigate criteria for matching the two expansions. As with all methods of computing self-forces for particles moving in black hole spacetimes, one encounters considerable technical difficulty in applying this method; nevertheless, it appears that the convergence of each series is good enough that a practical implementation may be plausible

Self-Consistent 3D Modeling of Electron Cloud Dynamics and Beam Response

International Nuclear Information System (INIS)

Furman, Miguel; Furman, M.A.; Celata, C.M.; Kireeff-Covo, M.; Sonnad, K.G.; Vay, J.-L.; Venturini, M.; Cohen, R.; Friedman, A.; Grote, D.; Molvik, A.; Stoltz, P.

2007-01-01

We present recent advances in the modeling of beam electron-cloud dynamics, including surface effects such as secondary electron emission, gas desorption, etc, and volumetric effects such as ionization of residual gas and charge-exchange reactions. Simulations for the HCX facility with the code WARP/POSINST will be described and their validity demonstrated by benchmarks against measurements. The code models a wide range of physical processes and uses a number of novel techniques, including a large-timestep electron mover that smoothly interpolates between direct orbit calculation and guiding-center drift equations, and a new computational technique, based on a Lorentz transformation to a moving frame, that allows the cost of a fully 3D simulation to be reduced to that of a quasi-static approximation

Heterogeneous neutron-leakage model for PWR pin-by-pin calculation

International Nuclear Information System (INIS)

Li, Yunzhao; Zhang, Bin; Wu, Hongchun; Shen, Wei

2017-01-01

Highlights: •The derivation of the formula of the leakage model is introduced. This paper evaluates homogeneous and heterogeneous leakage models used in PWR pin-by-pin calculation. •The implements of homogeneous and heterogeneous leakage models used in pin-cell homogenization of the lattice calculation are studied. A consistent method of cooperation between the heterogeneous leakage model and the pin-cell homogenization theory is proposed. •Considering the computational cost, a new buckling search scheme is proposed to reach the convergence faster. The computational cost of the newly proposed neutron balance scheme is much less than the power-method scheme and the linear-interpolation scheme. -- Abstract: When assembly calculation is performed with the reflective boundary condition, a leakage model is usually required in the lattice code. The previous studies show that the homogeneous leakage model works effectively for the assembly homogenization. However, it becomes different and unsettled for the pin-cell homogenization. Thus, this paper evaluates homogeneous and heterogeneous leakage models used in pin-by-pin calculation. The implements of homogeneous and heterogeneous leakage models used in pin-cell homogenization of the lattice calculation are studied. A consistent method of cooperation between the heterogeneous leakage model and the pin-cell homogenization theory is proposed. Considering the computational cost, a new buckling search scheme is proposed to reach the convergence faster. For practical reactor-core applications, the diffusion coefficients determined by the transport cross-section or by the leakage model are compared with each other to determine which one is more accurate for the Pressurized Water Reactor pin-by-pin calculation. Numerical results have demonstrated that the heterogeneous leakage model together with the diffusion coefficient determined by the heterogeneous leakage model would have the higher accuracy. The new buckling search

Calculations of the electronic density of states and conductivity consistent with the generalized optical theorem

International Nuclear Information System (INIS)

Oosten, A.B. van; Geertsma, W.

1985-01-01

In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)

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

Energy Technology Data Exchange (ETDEWEB)

Pera, H.; Kleijn, J. M.; Leermakers, F. A. M., E-mail: Frans.leermakers@wur.nl [Laboratory of Physical Chemistry and Colloid Science, Wageningen University, Dreijenplein 6, 6307 HB Wageningen (Netherlands)

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 k{sub c} and k{sup ¯} and the preferred monolayer curvature J{sub 0}{sup 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 k{sub c} and the area compression modulus k{sub A} 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 k{sup ¯} and J{sub 0}{sup m} can be rationalised by the concept of Israelachivili's surfactant packing parameter, and that both k{sup ¯} and J{sub 0}{sup m} change sign with relevant parameter changes. Although typically k{sup ¯}<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{sub 0}{sup m}≫0, especially at low ionic

Assessment of LabSOCS as a tool for the calculation of self-attenuation coefficients in gamma spectrometry

Energy Technology Data Exchange (ETDEWEB)

Lopes, J.; De Medeiros, M. P.; Garcez, R.; Filgueiras, R.; Thalhofer, J.; Da Silva, A. X. [Universidade Federal do Rio de Janeiro, Programa de Engenharia Nuclear, Av. Horacio Macedo 2030, 21945-970 Rio de Janeiro (Brazil); Freitas R, W., E-mail: marqueslopez@yahoo.com.br [Instituto Militar de Engenharia, Secao de Engenharia Nuclear, Praca Gen. Tiburcio 80, 22290-270 Urca, Rio de Janeiro (Brazil)

2017-10-15

In spectrometry, the self-attenuation coefficients are fundamental to correct the efficiency of the detection of samples whose density is different from the radioactive standard. To facilitate the procedure of coefficient calculation, mathematical simulations have been widespread as a tool. In this paper, LabSOCS was used to calculate the self-attenuation coefficients for some geometries and the values found were compared to those obtained with MCNPX and experimental values. The percentage deviations found for the self-attenuation coefficient calculated by LabSOCS were below 1.6%, when compared to experimental values. In the extrapolation zone of the fitting curve of the experimental model, the deviations were below 1.9%. The results obtained show that the deviations increase proportionally to the amplitude between the density values of the radioactive standard and the sample. High percentage deviations were also obtained in simulations whose samples had high densities, complex geometries and low energy levels. However, the results indicate that LabSOCS is a tool which may be used in the calculation of self-attenuation coefficients. (Author)

The numerical multiconfiguration self-consistent field approach for atoms; Der numerische Multiconfiguration Self-Consistent Field-Ansatz fuer Atome

Energy Technology Data Exchange (ETDEWEB)

Stiehler, Johannes

1995-12-15

The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

Self-consistent RPA and the time-dependent density matrix approach

Energy Technology Data Exchange (ETDEWEB)

Schuck, P. [Institut de Physique Nucleaire, Orsay (France); CNRS et Universite Joseph Fourier, Laboratoire de Physique et Modelisation des Milieux Condenses, Grenoble (France); Tohyama, M. [Kyorin University School of Medicine, Mitaka, Tokyo (Japan)

2016-10-15

The time-dependent density matrix (TDDM) or BBGKY (Bogoliubov, Born, Green, Kirkwood, Yvon) approach is decoupled and closed at the three-body level in finding a natural representation of the latter in terms of a quadratic form of two-body correlation functions. In the small amplitude limit an extended RPA coupled to an also extended second RPA is obtained. Since including two-body correlations means that the ground state cannot be a Hartree-Fock state, naturally the corresponding RPA is upgraded to Self-Consistent RPA (SCRPA) which was introduced independently earlier and which is built on a correlated ground state. SCRPA conserves all the properties of standard RPA. Applications to the exactly solvable Lipkin and the 1D Hubbard models show good performances of SCRPA and TDDM. (orig.)

A self-consistent anisotropic approach for the simulation of plastic deformation and texture development of polycrystals: Application to zirconium alloys

International Nuclear Information System (INIS)

Lebensohn, R.A.; Tome, C.N.

1993-01-01

The authors present in this work a visco-plastic self-consistent (VPSC) anisotropic approach for modeling the plastic deformation of polycrystals, together with a thorough discussion of the assumptions involved and the range of application of such approach. They use the VPSC model for predicting texture development during rolling and axisymmetric deformation of zirconium alloys, and to calculate the yield locus and the Lankford coefficient of rolled Zircaloy sheet. They compare the results with experimental data and find that they are in good agreement with the available experimental evidence. They also compare the VPSC prediction with the ones of a Full Constraints approach and observe that they differ both quantitatively and qualitatively: according with the predictions of the VPSC scheme, deformation is accommodated mostly by the soft systems, the twinning activity is much lower, and fewer systems are active, in average, per grain. These results are a consequence of having accounted for the grain interaction with its surroundings, which is a crucial aspect when modeling plastically anisotropic materials

Start broadened profiles with self-consistent radiation transfer and atomic kinetics in plasmas produced by high intensity lasers

International Nuclear Information System (INIS)

Olson, G.L.; Comly, J.C.; La Gattuta, J.K.; Kilcrease, D.P.

1993-01-01

Spectral line shapes and line strengths have long been used to diagnose plasma temperatures and densities. In dense plasmas, the additional broadening due to Stark effects give additional information about the plasma density. We present calculations that are self-consistent in that the radiation fields of the line transitions and the atomic kinetics are iterated to convergence. Examples are given for simple plasmas with temperature gradients, density gradients, and velocity fields. Then a more complex example of a laser produced plasma is presented

Thermodynamically consistent model calibration in chemical kinetics

Directory of Open Access Journals (Sweden)

Goutsias John

2011-05-01

Full Text Available Abstract Background The dynamics of biochemical reaction systems are constrained by the fundamental laws of thermodynamics, which impose well-defined relationships among the reaction rate constants characterizing these systems. Constructing biochemical reaction systems from experimental observations often leads to parameter values that do not satisfy the necessary thermodynamic constraints. This can result in models that are not physically realizable and may lead to inaccurate, or even erroneous, descriptions of cellular function. Results We introduce a thermodynamically consistent model calibration (TCMC method that can be effectively used to provide thermodynamically feasible values for the parameters of an open biochemical reaction system. The proposed method formulates the model calibration problem as a constrained optimization problem that takes thermodynamic constraints (and, if desired, additional non-thermodynamic constraints into account. By calculating thermodynamically feasible values for the kinetic parameters of a well-known model of the EGF/ERK signaling cascade, we demonstrate the qualitative and quantitative significance of imposing thermodynamic constraints on these parameters and the effectiveness of our method for accomplishing this important task. MATLAB software, using the Systems Biology Toolbox 2.1, can be accessed from http://www.cis.jhu.edu/~goutsias/CSS lab/software.html. An SBML file containing the thermodynamically feasible EGF/ERK signaling cascade model can be found in the BioModels database. Conclusions TCMC is a simple and flexible method for obtaining physically plausible values for the kinetic parameters of open biochemical reaction systems. It can be effectively used to recalculate a thermodynamically consistent set of parameter values for existing thermodynamically infeasible biochemical reaction models of cellular function as well as to estimate thermodynamically feasible values for the parameters of new

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111).

Science.gov (United States)

Li, Yan; Lu, Deyu; Galli, Giulia

2009-04-14

We present many-body perturbation theory calculations of the electronic properties of phenylene diisocyanide self-assembled monolayers (SAMs) on a gold surface. Using structural models obtained within density functional theory (DFT), we have investigated how the SAM molecular energies are modified by self-energy corrections and how they are affected by the presence of the surface. We have employed a combination of GW (G = Green's function; W = screened Coulomb interaction) calculations of the SAM quasi-particle energies and a semiclassical image potential model to account for surface polarization effects. We find that it is essential to include both quasi-particle corrections and surface screening in order to provide a reasonable estimate of the energy level alignment at a SAM-metal interface. In particular, our results show that within the GW approximation the energy distance between phenylene diisocyanide SAM energy levels and the gold surface Fermi level is much larger than that found within DFT, e.g., more than double in the case of low packing densities of the SAM.

Self-force calculations with matched expansions and quasinormal mode sums

International Nuclear Information System (INIS)

Casals, Marc; Dolan, Sam; Ottewill, Adrian C.; Wardell, Barry

2009-01-01

Accurate modeling of gravitational wave emission by extreme-mass ratio inspirals is essential for their detection by the LISA mission. A leading perturbative approach involves the calculation of the self-force acting upon the smaller orbital body. In this work, we present the first application of the Poisson-Wiseman-Anderson method of 'matched expansions' to compute the self-force acting on a point particle moving in a curved spacetime. The method employs two expansions for the Green function, which are, respectively, valid in the 'quasilocal' and 'distant past' regimes, and which may be matched together within the normal neighborhood. We perform our calculation in a static region of the spherically symmetric Nariai spacetime (dS 2 xS 2 ), in which scalar-field perturbations are governed by a radial equation with a Poeschl-Teller potential (frequently used as an approximation to the Schwarzschild radial potential) whose solutions are known in closed form. The key new ingredients in our study are (i) very high order quasilocal expansions and (ii) expansion of the distant past Green function in quasinormal modes. In combination, these tools enable a detailed study of the properties of the scalar-field Green function. We demonstrate that the Green function is singular whenever x and x ' are connected by a null geodesic, and apply asymptotic methods to determine the structure of the Green function near the null wave front. We show that the singular part of the Green function undergoes a transition each time the null wave front passes through a caustic point, following a repeating fourfold sequence δ(σ), 1/πσ, -δ(σ), -1/πσ, etc., where σ is Synge's world function. The matched-expansion method provides insight into the nonlocal properties of the self-force. We show that the self-force generated by the segment of the worldline lying outside the normal neighborhood is not negligible. We apply the matched-expansion method to compute the scalar self-force acting on

A self-consistent semiclassical sum rule approach to the average properties of giant resonances

International Nuclear Information System (INIS)

Li Guoqiang; Xu Gongou

1990-01-01

The average energies of isovector giant resonances and the widths of isoscalar giant resonances are evaluated with the help of a self-consistent semiclassical Sum rule approach. The comparison of the present results with the experimental ones justifies the self-consistent semiclassical sum rule approach to the average properties of giant resonances

Self-consistent-field calculations of atoms and ions using a modified local-density approximation

International Nuclear Information System (INIS)

Liberman, D.A.; Albritton, J.R.; Wilson, B.G.; Alley, W.E.

1994-01-01

Local-density-approximation calculations of atomic structure are useful for the description of atoms and ions in plasmas. The large number of different atomic configurations that exist in typical plasmas leads one to consider the expression of total energies in terms of a Taylor series in the orbital occupation numbers. Two schemes for computing the second derivative Taylor-series coefficients are given; the second, and better one, uses the linear response method developed by Zangwill and Soven [Phys. Rev. A 21, 1561 (1980)] for the calculation of optical response in atoms. A defect in the local-density approximation causes some second derivatives involving Rydberg orbitals to be infinite. This is corrected by using a modified local-density approximation that had previously been proposed [Phys. Rev. B 2, 244 (1970)

Classical and Quantum Consistency of the DGP Model

CERN Document Server

Nicolis, A; Nicolis, Alberto; Rattazzi, Riccardo

2004-01-01

We study the Dvali-Gabadadze-Porrati model by the method of the boundary effective action. The truncation of this action to the bending mode \\pi consistently describes physics in a wide range of regimes both at the classical and at the quantum level. The Vainshtein effect, which restores agreement with precise tests of general relativity, follows straightforwardly. We give a simple and general proof of stability, i.e. absence of ghosts in the fluctuations, valid for most of the relevant cases, like for instance the spherical source in asymptotically flat space. However we confirm that around certain interesting self-accelerating cosmological solutions there is a ghost. We consider the issue of quantum corrections. Around flat space \\pi becomes strongly coupled below a macroscopic length of 1000 km, thus impairing the predictivity of the model. Indeed the tower of higher dimensional operators which is expected by a generic UV completion of the model limits predictivity at even larger length scales. We outline ...

Self-consistent viscous heating of rapidly compressed turbulence

Science.gov (United States)

Campos, Alejandro; Morgan, Brandon

2017-11-01

Given turbulence subjected to infinitely rapid deformations, linear terms representing interactions between the mean flow and the turbulence dictate the evolution of the flow, whereas non-linear terms corresponding to turbulence-turbulence interactions are safely ignored. For rapidly deformed flows where the turbulence Reynolds number is not sufficiently large, viscous effects can't be neglected and tend to play a prominent role, as shown in the study of Davidovits & Fisch (2016). For such a case, the rapid increase of viscosity in a plasma-as compared to the weaker scaling of viscosity in a fluid-leads to the sudden viscous dissipation of turbulent kinetic energy. As shown in Davidovits & Fisch, increases in temperature caused by the direct compression of the plasma drive sufficiently large values of viscosity. We report on numerical simulations of turbulence where the increase in temperature is the result of both the direct compression (an inviscid mechanism) and the self-consistent viscous transfer of energy from the turbulent scales towards the thermal energy. A comparison between implicit large-eddy simulations against well-resolved direct numerical simulations is included to asses the effect of the numerical and subgrid-scale dissipation on the self-consistent viscous This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Computing Moment-Based Probability Tables for Self-Shielding Calculations in Lattice Codes

International Nuclear Information System (INIS)

Hebert, Alain; Coste, Mireille

2002-01-01

As part of the self-shielding model used in the APOLLO2 lattice code, probability tables are required to compute self-shielded cross sections for coarse energy groups (typically with 99 or 172 groups). This paper describes the replacement of the multiband tables (typically with 51 subgroups) with moment-based tables in release 2.5 of APOLLO2. An improved Ribon method is proposed to compute moment-based probability tables, allowing important savings in CPU resources while maintaining the accuracy of the self-shielding algorithm. Finally, a validation is presented where the absorption rates obtained with each of these techniques are compared with exact values obtained using a fine-group elastic slowing-down calculation in the resolved energy domain. Other results, relative to the Rowland's benchmark and to three assembly production cases, are also presented

Mobility Model for Self-Organizing and Cooperative MSN and MANET Systems

Directory of Open Access Journals (Sweden)

Andrzej Sikora

2012-03-01

Full Text Available Self-organization mechanisms are used for building scalable systems consisting of a huge number of subsystems. In computer networks, self-organizing is especially important in ad hoc networking. A self-organizing ad hoc network is a collection of wireless devices that collaborate with each other to form a network system that adapts to achieve a goal or goals. Such network is often built from mobile devices that may spontaneously create a network and dynamically adapted to changes in an unknown environment. Mobility pattern is a critical element that influences the performance characteristics of mobile sensor networks (MSN and mobile ad hoc networks (MANET. In this paper, we survey main directions to mobility modeling. We describe a novel algorithm for calculating mobility patterns for mobile devices that is based on a cluster formation and an artificial potential function. Finally, we present the simulation results of its application to a rescue mission planning.

Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles

Science.gov (United States)

Roth, Jenny; Steffens, Melanie C.; Vignoles, Vivian L.

2018-01-01

The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility) as associative connections. The model builds on two cognitive principles, balance–congruity and imbalance–dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification) depends in part on the (in)compatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (in)compatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias. PMID:29681878

Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles

Directory of Open Access Journals (Sweden)

Jenny Roth

2018-04-01

Full Text Available The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility as associative connections. The model builds on two cognitive principles, balance–congruity and imbalance–dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification depends in part on the (incompatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (incompatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias.

Group Membership, Group Change, and Intergroup Attitudes: A Recategorization Model Based on Cognitive Consistency Principles.

Science.gov (United States)

Roth, Jenny; Steffens, Melanie C; Vignoles, Vivian L

2018-01-01

The present article introduces a model based on cognitive consistency principles to predict how new identities become integrated into the self-concept, with consequences for intergroup attitudes. The model specifies four concepts (self-concept, stereotypes, identification, and group compatibility) as associative connections. The model builds on two cognitive principles, balance-congruity and imbalance-dissonance, to predict identification with social groups that people currently belong to, belonged to in the past, or newly belong to. More precisely, the model suggests that the relative strength of self-group associations (i.e., identification) depends in part on the (in)compatibility of the different social groups. Combining insights into cognitive representation of knowledge, intergroup bias, and explicit/implicit attitude change, we further derive predictions for intergroup attitudes. We suggest that intergroup attitudes alter depending on the relative associative strength between the social groups and the self, which in turn is determined by the (in)compatibility between social groups. This model unifies existing models on the integration of social identities into the self-concept by suggesting that basic cognitive mechanisms play an important role in facilitating or hindering identity integration and thus contribute to reducing or increasing intergroup bias.

Multifractality and quantum diffusion from self-consistent theory of localization

Energy Technology Data Exchange (ETDEWEB)

Suslov, I. M., E-mail: suslov@kapitza.ras.ru [Kapitza Institute for Physical Problems (Russian Federation)

2015-11-15

Multifractal properties of wave functions in a disordered system can be derived from self-consistent theory of localization by Vollhardt and Wölfle. A diagrammatic interpretation of results allows to obtain all scaling relations used in numerical experiments. The arguments are given that the one-loop Wegner result for a space dimension d = 2 + ϵ is exact, so the multifractal spectrum is strictly parabolical. The σ-models are shown to be deficient at the four-loop level and the possible reasons of that are discussed. The extremely slow convergence to the thermodynamic limit is demonstrated. The open question on the relation between multifractality and a spatial dispersion of the diffusion coefficient D(ω, q) is resolved in the compromise manner due to ambiguity of the D(ω, q) definition. Comparison is made with the extensive numerical material.

Correlations and self-consistency in pion scattering. II

International Nuclear Information System (INIS)

Johnson, M.B.; Keister, B.D.

1978-01-01

In an attempt to overcome certain difficulties of summing higher order processes in pion multiple scattering theories, a new, systematic expansion for the interaction of a pion in nuclear matter is derived within the context of the Foldy-Walecka theory, incorporating nucleon-nucleon correlations and an idea of self-consistency. The first two orders in the expansion are evaluated as a function of the nonlocality range; the expansion appears to be rapidly converging, in contrast to expansion schemes previously examined. (Auth.)

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

Science.gov (United States)

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.

Screening effects in a polyelectrolyte brush: self-consistent-field theory

NARCIS (Netherlands)

Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.

2000-01-01

We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the

Dynamical electron-phonon coupling, G W self-consistency, and vertex effect on the electronic band gap of ice and liquid water

Science.gov (United States)

Ziaei, Vafa; Bredow, Thomas

2017-06-01

We study the impact of dynamical electron-phonon (el-ph) effects on the electronic band gap of ice and liquid water by accounting for frequency-dependent Fan contributions in the el-ph mediated self-energy within the many-body perturbation theory (MBPT). We find that the dynamical el-ph coupling effects greatly reduce the static el-ph band-gap correction of the hydrogen-rich molecular ice crystal from-2.46 to -0.23 eV in great contrast to the result of Monserrat et al. [Phys. Rev. B 92, 140302 (2015), 10.1103/PhysRevB.92.140302]. This is of particular importance as otherwise the static el-ph gap correction would considerably reduce the electronic band gap, leading to considerable underestimation of the intense peaks of optical absorption spectra of ice which would be in great disagreement to experimental references. By contrast, the static el-ph gap correction of liquid water is very moderate (-0.32 eV), and inclusion of dynamical effects slightly reduces the gap correction to -0.19 eV. Further, we determine the diverse sensitivity of ice and liquid water to the G W self-consistency and show that the energy-only self-consistent approach (GnWn ) exhibits large implicit vertex character in comparison to the quasiparticle self-consistent approach, for which an explicit calculation of vertex corrections is necessary for good agreement with experiment.

Self-consistent meson mass spectrum

International Nuclear Information System (INIS)

Balazs, L.A.P.

1982-01-01

A dual-topological-unitarization (or dual-fragmentation) approach to the calculation of hadron masses is presented, in which the effect of planar ''sea''-quark loops is taken into account from the beginning. Using techniques based on analyticity and generalized ladder-graph dynamics, we first derive the approximate ''generic'' Regge-trajectory formula α(t) = max (S 1 +S 2 , S 3 +S 4 )-(1/2) +2alpha-circumflex'[s/sub a/ +(1/2)(t-summationm/sub i/ 2 )] for any given hadronic process 1+2→3+4, where S/sub i/ and m/sub i/ are the spins and masses of i = 1,2,3,4, and √s/sub a/ is the effective mass of the lowest nonvanishing contribution (a) exchanged in the crossed channel. By requiring a minimization of secondary (background, etc.) contributions to a, and demanding simultaneous consistency for entire sets of such processes, we are then able to calculate the masses of all the lowest pseudoscalar and vector qq-bar states with q = u,d,s and the Regge trajectories on which they lie. By making certain additional assumptions we are also able to do this with q = u,d,c and q = u,d,b. Our only arbitrary parameters are m/sub rho/, m/sub K/*, m/sub psi/, and m/sub Upsilon/, one of which merely serves to fix the energy scale. In contrast to many other approaches, a small m/sub π/ 2 /m/sub rho/ 2 ratio arises quite naturally in the present scheme

Generation of static solutions of the self-consistent system of Einstein-Maxwell equations

International Nuclear Information System (INIS)

Anchikov, A.M.; Daishev, R.A.

1988-01-01

A theorem is proved, according to which to each solution of the Einstein equations with an arbitrary momentum-energy tensor in the right hand side there corresponds a static solution of the self-consistent system of Einstein-Maxwell equations. As a consequence of this theorem, a method is established of generating static solutions of the self-consistent system of Einstein-Maxwell equations with a charged grain as a source of vacuum solutions of the Einstein equations

The effect of an interactive e-drug calculations package on nursing students' drug calculation ability and self-efficacy.

Science.gov (United States)

McMullan, Miriam; Jones, Ray; Lea, Susan

2011-06-01

Nurses need to be competent and confident in performing drug calculations to ensure patient safety. The purpose of this study is to compare an interactive e-drug calculations package, developed using Cognitive Load Theory as its theoretical framework, with traditional handout learning support on nursing students' drug calculation ability, self-efficacy and support material satisfaction. A cluster randomised controlled trial comparing the e-package with traditional handout learning support was conducted with a September cohort (n=137) and a February cohort (n=92) of second year diploma nursing students. Students from each cohort were geographically dispersed over 3 or 4 independent sites. Students from each cohort were invited to participate, halfway through their second year, before and after a 12 week clinical practice placement. During their placement the intervention group received the e-drug calculations package while the control group received traditional 'handout' support material. Drug calculation ability and self-efficacy tests were given to the participants pre- and post-intervention. Participants were given the support material satisfaction scale post-intervention. Students in both cohorts randomised to e-learning were more able to perform drug calculations than those receiving the handout (September: mean 48.4% versus 34.7%, p=0.027; February: mean 47.6% versus 38.3%, p=0.024). February cohort students using the e-package were more confident in performing drug calculations than those students using handouts (self-efficacy mean 56.7% versus 45.8%, p=0.022). There was no difference in improved self-efficacy between intervention and control for students in the September cohort. Students who used the package were more satisfied with its use than the students who used the handout (mean 29.6 versus 26.5, p=0.001), particularly with regard to the package enhancing their learning (p=0.023), being an effective way to learn (p=0.005), providing practice and

Influence of left right asymmetry degrees of freedom in self-consistent calculation of 20Ne

International Nuclear Information System (INIS)

Marcos, S.; Flocard, H.; Heenen, P.H.

1983-06-01

Within a constrained Hartree-Fock calculation we investigate the effects of left right asymmetric degrees of freedom associated with the channel 16 O + 4 He 20 Ne. We find a large softness of 20 Ne against octupole deformation. The optimal solution after restoration of the parity by means of a projection shows a pronouned 16 O + 4 He clustering. A generator coordinate calculation along the collective path confirms this conclusion. Once center of mass motion effects are taken into account a good agreement with experiment is found

Consistent phase-change modeling for CO2-based heat mining operation

DEFF Research Database (Denmark)

Singh, Ashok Kumar; Veje, Christian

2017-01-01

The accuracy of mathematical modeling of phase-change phenomena is limited if a simple, less accurate equation of state completes the governing partial differential equation. However, fluid properties (such as density, dynamic viscosity and compressibility) and saturation state are calculated using...... a highly accurate, complex equation of state. This leads to unstable and inaccurate simulation as the equation of state and governing partial differential equations are mutually inconsistent. In this study, the volume-translated Peng–Robinson equation of state was used with emphasis to model the liquid......–gas phase transition with more accuracy and consistency. Calculation of fluid properties and saturation state were based on the volume translated Peng–Robinson equation of state and results verified. The present model has been applied to a scenario to simulate a CO2-based heat mining process. In this paper...

Relativistic quantum mechanic calculation of photoionization cross-section of hydrogenic and non-hydrogenic states using analytical potentials

International Nuclear Information System (INIS)

Rodriguez, R.; Gil, J.M.; Rubiano, J.G.; Florido, R.; Martel, P.; Minguez, E.

2005-01-01

Photoionization process is a subject of special importance in many areas of physics. Numerical methods must be used in order to obtain photoionization cross-sections for non-hydrogenic levels. The atomic data required to calculate them is huge so self-consistent calculations increase computing time considerably. Analytical potentials are a useful alternative because they avoid the iterative procedures typical in self-consistent models. In this work, we present a relativistic quantum calculation of photoionization cross-sections for isolated ions based on an analytical potential to obtain the required atomic data, which is valid both for hydrogenic and non-hydrogenic ions. Comparisons between our results and others obtained using either widely used analytical expressions for the cross-sections or more sophisticated calculations are done

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

Science.gov (United States)

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, Fl m ,l m(k ,t ) and Flm ,l m S(k ,t ) , are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density nl m(k ,t ) and the translational (α =T ) and rotational (α =R ) current densities jlm 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 Sl m ,l m(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, γT and γR, 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.

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

Science.gov (United States)

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.

Renormalization of self-consistent approximation schemes at finite temperature. II. Applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, Hendrik van; Knoll, Joern

2002-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept

Renormalization of self-consistent approximation schemes at finite temperature II: applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2001-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)

The q-deformed mKP hierarchy with self-consistent sources, Wronskian solutions and solitons

International Nuclear Information System (INIS)

Lin Runliang; Peng Hua; Manas, Manuel

2010-01-01

Based on the eigenfunction symmetry constraint of the q-deformed modified KP hierarchy, a q-deformed mKP hierarchy with self-consistent sources (q-mKPHSCSs) is constructed. The q-mKPHSCSs contain two types of q-deformed mKP equation with self-consistent sources. By the combination of the dressing method and the method of variation of constants, a generalized dressing approach is proposed to solve the q-deformed KP hierarchy with self-consistent sources (q-KPHSCSs). Using the gauge transformation between the q-KPHSCSs and the q-mKPHSCSs, the q-deformed Wronskian solutions for the q-KPHSCSs and the q-mKPHSCSs are obtained. The one-soliton solutions for the q-deformed KP (mKP) equation with a source are given explicitly.

A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

Energy Technology Data Exchange (ETDEWEB)

Gepraegs, R.; Schmitz, G.; Peters, D. [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

1997-12-31

A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

Energy Technology Data Exchange (ETDEWEB)

Gepraegs, R; Schmitz, G; Peters, D [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

1998-12-31

A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

Investigation of the thermo-mechanical behavior of neutron-irradiated Fe-Cr alloys by self-consistent plasticity theory

Energy Technology Data Exchange (ETDEWEB)

Xiao, Xiazi [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, BIC-ESAT, Peking University, Beijing 100871 (China); Terentyev, Dmitry [Structural Material Group, Institute of Nuclear Materials Science, SCK CEN, Mol (Belgium); Yu, Long [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); Bakaev, A. [Structural Material Group, Institute of Nuclear Materials Science, SCK CEN, Mol (Belgium); Jin, Zhaohui [School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240 (China); Duan, Huiling, E-mail: hlduan@pku.edu.cn [State Key Laboratory for Turbulence and Complex System, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); CAPT, HEDPS and IFSA Collaborative Innovation Center of MoE, BIC-ESAT, Peking University, Beijing 100871 (China)

2016-08-15

The thermo-mechanical behavior of non-irradiated (at 223 K, 302 K and 573 K) and neutron irradiated (at 573 K) Fe-2.5Cr, Fe-5Cr and Fe-9Cr alloys is studied by a self-consistent plasticity theory, which consists of constitutive equations describing the contribution of radiation defects at grain level, and the elastic-viscoplastic self-consistent method to obtain polycrystalline behaviors. Attention is paid to two types of radiation-induced defects: interstitial dislocation loops and solute rich clusters, which are believed to be the main sources of hardening in Fe-Cr alloys at medium irradiation doses. Both the hardening mechanism and microstructural evolution are investigated by using available experimental data on microstructures, and implementing hardening rules derived from atomistic data. Good agreement with experimental data is achieved for both the yield stress and strain hardening of non-irradiated and irradiated Fe-Cr alloys by treating dislocation loops as strong thermally activated obstacles and solute rich clusters as weak shearable ones. - Highlights: • A self-consistent plasticity theory is proposed for irradiated Fe-Cr alloys. • Both the irradiation-induced hardening and plastic flow evolution are studied. • Dislocation loops and solute rich clusters are considered as the main defects. • Numerical results of the proposed model match with corresponding experimental data.

Role of elasticity forces in thermodynamics of intercalation compounds : Self-consistent mean-field theory and Monte Carlo simulations

NARCIS (Netherlands)

Kalikmanov, V.I.; De Leeuw, S.W.

2002-01-01

We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes

A simple model of the plasma deflagration gun including self-consistent electric and magnetic fields

International Nuclear Information System (INIS)

Enloe, C.L.; Reinovsky, R.E.

1985-01-01

At the Air Force Weapons Laboratory, interest has continued for some time in energetic plasma injectors. A possible scheme for such a device is the plasma deflagration gun. When the question arose whether it would be possible to scale a deflagration gun to the multi-megajoule energy level, it became clear that a scaling law which described the fun as a circuit element and allowed one to confidently scale gun parameters would be required. The authors sought to develop a scaling law which self-consistently described the current, magnetic field, and velocity profiles in the gun. They based this scaling law on plasma parameters exclusively, abandoning the fluid approach

Negative self-regard at work – Frustrating the need for self-enhancement and self-consistency

Directory of Open Access Journals (Sweden)

Marcus Credé

2003-10-01

Full Text Available A positive and consistent sense of self is a key requirement for psychological well-being. Thirteen South African police officers and five police psychologists were interviewed to investigate the prevalence of negative social feedback received by officers and the consequences of such feedback on their sense of self. Negative social feedback and perceived lack of support from police management, courts, and government were widely prevalent and were seen to impact strongly on police officers. Officers had a largely negative view of themselves, their organisation, and the social context in which they operated. They engaged in dysfunctional and self-destructive behaviour and experienced significant discrepancies between their work and non-work selves. Opsomming Aanduidings uit die literatuur is dat navorsing aangaande bevoegdheidsevaluering gebrekkig is aan ’n teoretiese ondertoon. Ondersoek word ingestel na die kognitiewe prosesse wat plaasvind gedurende beoordeling wat aanduidend kan wees van die hoë persentasie variansie tussen evalueerders. Die beginsels van vyf verskillende kognitiewe teorieë word bespreek om moontlike verklarings te ondersoek, naamlik kognitiewe keuse-, kognitiewe evaluering-, sosiaal kognitieweteorieë, meta-kognitiewe- en die nuwe paradigma- benaderings.

Self-consistent modeling of the dynamic evolution of magnetic island growth in the presence of stabilizing electron-cyclotron current drive

International Nuclear Information System (INIS)

Chatziantonaki, Ioanna; Tsironis, Christos; Isliker, Heinz; Vlahos, Loukas

2013-01-01

The most promising technique for the control of neoclassical tearing modes in tokamak experiments is the compensation of the missing bootstrap current with an electron-cyclotron current drive (ECCD). In this frame, the dynamics of magnetic islands has been studied extensively in terms of the modified Rutherford equation (MRE), including the presence of a current drive, either analytically described or computed by numerical methods. In this article, a self-consistent model for the dynamic evolution of the magnetic island and the driven current is derived, which takes into account the island's magnetic topology and its effect on the current drive. The model combines the MRE with a ray-tracing approach to electron-cyclotron wave-propagation and absorption. Numerical results exhibit a decrease in the time required for complete stabilization with respect to the conventional computation (not taking into account the island geometry), which increases by increasing the initial island size and radial misalignment of the deposition. (paper)

Self-consistent modeling of the dynamic evolution of magnetic island growth in the presence of stabilizing electron-cyclotron current drive

Science.gov (United States)

Chatziantonaki, Ioanna; Tsironis, Christos; Isliker, Heinz; Vlahos, Loukas

2013-11-01

The most promising technique for the control of neoclassical tearing modes in tokamak experiments is the compensation of the missing bootstrap current with an electron-cyclotron current drive (ECCD). In this frame, the dynamics of magnetic islands has been studied extensively in terms of the modified Rutherford equation (MRE), including the presence of a current drive, either analytically described or computed by numerical methods. In this article, a self-consistent model for the dynamic evolution of the magnetic island and the driven current is derived, which takes into account the island's magnetic topology and its effect on the current drive. The model combines the MRE with a ray-tracing approach to electron-cyclotron wave-propagation and absorption. Numerical results exhibit a decrease in the time required for complete stabilization with respect to the conventional computation (not taking into account the island geometry), which increases by increasing the initial island size and radial misalignment of the deposition.

A self-consistent model of a thermally balanced quiescent prominence in magnetostatic equilibrium in a uniform gravitational field

International Nuclear Information System (INIS)

Lerche, I.; Low, B.C.

1977-01-01

A theoretical model of quiescent prominences in the form of an infinite vertical sheet is presented. Self-consistent solutions are obtained by integrating simultaneously the set of nonlinear equations of magnetostatic equilibrium and thermal balance. The basic features of the models are: (1) The prominence matter is confined to a sheet and supported against gravity by a bowed magnetic field. (2) The thermal flux is channelled along magnetic field lines. (3) The thermal flux is everywhere balanced by Low's (1975) hypothetical heat sink which is proportional to the local density. (4) A constant component of the magnetic field along the length of the prominence shields the cool plasma from the hot surrounding. It is assumed that the prominence plasma emits more radiation than it absorbes from the radiation fields of the photosphere, chromosphere and corona, and the above hypothetical heat sink is interpreted to represent the amount of radiative loss that must be balanced by a nonradiative energy input. Using a central density and temperature of 10 11 particles cm -3 and 5000 K respectively, a magnetic field strength between 2 to 10 gauss and a thermal conductivity that varies linearly with temperature, the physical properties implied by the model are discussed. The analytic treatment can also be carried out for a class of more complex thermal conductivities. These models provide a useful starting point for investigating the combined requirements of magnetostatic equilibrium and thermal balance in the quiescent prominence. (Auth.)

Filling- and interaction-driven Mott transition. Quantum cluster calculations within self-energy-functional theory

International Nuclear Information System (INIS)

Balzer, Matthias

2008-01-01

The central goal of this thesis is the examination of strongly correlated electron systems on the basis of the two-dimensional Hubbard model. We analyze how the properties of the Mott insulator change upon doping and with interaction strength. The numerical evaluation is done using quantum cluster approximations, which allow for a thermodynamically consistent description of the ground state properties. The framework of self-energy-functional theory offers great flexibility for the construction of cluster approximations. A detailed analysis sheds light on the quality and the convergence properties of different cluster approximations within the self-energy-functional theory. We use the one-dimensional Hubbard model for these examinations and compare our results with the exact solution. In two dimensions the ground state of the particle-hole symmetric model at half-filling is an antiferromagnetic insulator, independent of the interaction strength. The inclusion of short-range spatial correlations by our cluster approach leads to a considerable improvement of the antiferromagnetic order parameter as compared to dynamical mean-field theory. In the paramagnetic phase we furthermore observe a metal-insulator transition as a function of the interaction strength, which qualitatively differs from the pure mean-field scenario. Starting from the antiferromagnetic Mott insulator a filling-controlled metal-insulator transition in a paramagnetic metallic phase can be observed. Depending on the cluster approximation used an antiferromagnetic metallic phase may occur at first. In addition to long-range antiferromagnetic order, we also considered superconductivity in our calculations. The superconducting order parameter as a function of doping is in good agreement with other numerical methods, as well as with experimental results. (orig.)

Self-consistent simulation study on magnetized inductively coupled plasma for 450 mm semiconductor wafer processing

International Nuclear Information System (INIS)

Lee, Ho-Jun; Kim, Yun-Gi

2012-01-01

The characteristics of weakly magnetized inductively coupled plasma (MICP) are investigated using a self-consistent simulation based on the drift–diffusion approximation with anisotropic transport coefficients. MICP is a plasma source utilizing the cavity mode of the low-frequency branch of the right-hand circularly polarized wave. The model system is 700 mm in diameter and has a 250 mm gap between the radio-frequency window and wafer holder. The model chamber size is chosen to verify the applicability of this type of plasma source to the 450 mm wafer process. The effects of electron density distribution and external axial magnetic field on the propagation properties of the plasma wave, including the wavelength modulation and refraction toward the high-density region, are demonstrated. The restricted electron transport and thermal conductivity in the radial direction due to the magnetic field result in small temperature gradient along the field lines and off-axis peak density profile. The calculated impedance seen from the antenna terminal shows that MICP has a resistance component that is two to threefold higher than that of ICP. This property is practically important for large-size, low-pressure plasma sources because high resistance corresponds to high power-transfer efficiency and stable impedance matching characteristics. For the 0.665 Pa argon plasma, MICP shows a radial density uniformity of 6% within 450 mm diameter, which is much better than that of nonmagnetized ICP.

Advancing nucleosynthesis in self-consistent, multidimensional models of core-collapse supernovae

International Nuclear Information System (INIS)

Austin Harris, J.; Chertkow, M.A.; Blondin, J.M.; Pedro Marronetti; Florida Atlantic University, Boca Raton, FL

2014-01-01

We investigate CCSN in polar axisymmetric simulations using the multidimensional radiation hydrodynamics code CHIMERA. Computational costs have traditionally constrained the evolution of the nuclear composition in CCSN models to, at best, a 14-species α-network. However, the limited capacity of the α-network to accurately evolve detailed composition, the neutronization and the nuclear energy generation rate has fettered the ability of prior CCSN simulations to accurately reproduce the chemical abundances and energy distributions as known from observations. These deficits can be partially ameliorated by 'post-processing' with a more realistic network. Lagrangian tracer particles placed throughout the star record the temporal evolution of the initial simulation and enable the extension of the nuclear network evolution by incorporating larger systems in post-processing nucleosynthesis calculations. We present post-processing results of four ab initio axisymmetric CCSN 2D models evolved with the smaller α-network, and initiated from stellar metallicity, nonrotating progenitors of mass 12, 15, 20, and 25 M ⊙ 2 . As a test of the limitations of postprocessing, we provide preliminary results from an ongoing simulation of the 15 M ⊙ model evolved with a realistic 150 species nuclear reaction network in situ. With more accurate energy generation rates and an improved determination of the thermodynamic trajectories of the tracer particles, we can better unravel the complicated multidimensional 'mass-cut' in CCSN simulations and probe for less energetically significant nuclear processes like the νp-process and the r-process, which require still larger networks. (author)

Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

Science.gov (United States)

Wieser, R

2017-05-04

A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

A Study on the Consistency of Discretization Equation in Unsteady Heat Transfer Calculations

Directory of Open Access Journals (Sweden)

Wenhua Zhang

2013-01-01

Full Text Available The previous studies on the consistency of discretization equation mainly focused on the finite difference method, but the issue of consistency still remains with several problems far from totally solved in the actual numerical computation. For instance, the consistency problem is involved in the numerical case where the boundary variables are solved explicitly while the variables away from the boundary are solved implicitly. And when the coefficient of discretization equation of nonlinear numerical case is the function of variables, calculating the coefficient explicitly and the variables implicitly might also give rise to consistency problem. Thus the present paper mainly researches the consistency problems involved in the explicit treatment of the second and third boundary conditions and that of thermal conductivity which is the function of temperature. The numerical results indicate that the consistency problem should be paid more attention and not be neglected in the practical computation.

Exotic nuclei in self-consistent mean-field models

International Nuclear Information System (INIS)

Bender, M.; Rutz, K.; Buervenich, T.; Reinhard, P.-G.; Maruhn, J. A.; Greiner, W.

1999-01-01

We discuss two widely used nuclear mean-field models, the relativistic mean-field model and the (nonrelativistic) Skyrme-Hartree-Fock model, and their capability to describe exotic nuclei with emphasis on neutron-rich tin isotopes and superheavy nuclei. (c) 1999 American Institute of Physics