Directory of Open Access Journals (Sweden)
Ronald C. Davidson
2004-02-01
Full Text Available This paper describes a self-consistent kinetic model for the longitudinal dynamics of a long, coasting beam propagating in straight (linear geometry in the z direction in the smooth-focusing approximation. Starting with the three-dimensional Vlasov-Maxwell equations, and integrating over the phase-space (x_{⊥},p_{⊥} transverse to beam propagation, a closed system of equations is obtained for the nonlinear evolution of the longitudinal distribution function F_{b}(z,p_{z},t and average axial electric field ⟨E_{z}^{s}⟩(z,t. The primary assumptions in the present analysis are that the dependence on axial momentum p_{z} of the distribution function f_{b}(x,p,t is factorable, and that the transverse beam dynamics remains relatively quiescent (absence of transverse instability or beam mismatch. The analysis is carried out correct to order k_{z}^{2}r_{w}^{2} assuming slow axial spatial variations with k_{z}^{2}r_{w}^{2}≪1, where k_{z}∼∂/∂z is the inverse length scale of axial variation in the line density λ_{b}(z,t=∫dp_{z}F_{b}(z,p_{z},t, and r_{w} is the radius of the conducting wall (assumed perfectly conducting. A closed expression for the average longitudinal electric field ⟨E_{z}^{s}⟩(z,t in terms of geometric factors, the line density λ_{b}, and its derivatives ∂λ_{b}/∂z,… is obtained for the class of bell-shaped density profiles n_{b}(r,z,t=(λ_{b}/πr_{b}^{2}f(r/r_{b}, where the shape function f(r/r_{b} has the form specified by f(r/r_{b}=(n+1(1-r^{2}/r_{b}^{2}^{n} for 0≤r
Hamiltonian description of self-consistent wave-particle dynamics in a periodic structure
André, Frédéric; Ryskin, Nikita M; Doveil, Fabrice; Elskens, Yves
2013-01-01
The coupled dynamics of electrons and electromagnetic fields propagating in traveling wave tubes is expressed with a hamiltonian formulation. The field is represented with eigenfunctions adapted to Floquet boundary conditions along the tube axis, using the Gel'fand $\\beta$-transform. The electron hamiltonian is the standard one coupling the particles to the propagating fields. The dynamics conserves energy, and excludes self-acceleration. A complete hamiltonian formulation of the dynamics results from adding space charge effects by electrostatic action-at-a-distance coupling.
Fedele, Renato; De Nicola, Sergio; Shukla, P K; Jovanovic, Dusan
2011-01-01
Thermal Wave Model is used to study the strong self-consistent Plasma Wake Field interaction (transverse effects) between a strongly magnetized plasma and a relativistic electron/positron beam travelling along the external magnetic field, in the long beam limit, in terms of a nonlocal NLS equation and the virial equation. In the linear regime, vortices predicted in terms of Laguerre-Gauss beams characterized by non-zero orbital angular momentum (vortex charge). In the nonlinear regime, criteria for collapse and stable oscillations is established and the thin plasma lens mechanism is investigated, for beam size much greater than the plasma wavelength. The beam squeezing and the self-pinching equilibrium is predicted, for beam size much smaller than the plasma wavelength, taking the aberrationless solution of the nonlocal Nonlinear Schroeding equation.
Kaganovich, Igor D; Polomarov, Oleg
2003-08-01
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 derived. It consists of the nonlocal conductivity operator and the averaged kinetic equation for calculation of the non-Maxwellian EEDF. The importance of accounting for the nonuniform plasma density profile on both the current density profile and the EEDF is demonstrated.
Hansmann, P; Ayral, T; Vaugier, L; Werner, P; Biermann, S
2013-04-19
Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low-energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistently combined GW and dynamical mean-field theory. Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed trends from Mott physics toward charge ordering along the series as resulting from substantial long-range interactions.
Self-consistent stellar dynamical tori
Ciotti, L; Londrillo, P
2003-01-01
We present preliminary results on a new family of distribution functions that are able to generate axisymmetric, truncated (i.e., finite size) stellar dynamical models characterized by toroidal shapes. The relevant distribution functions generalize those that are known to describe polytropic spheres, for which all the dynamical and structural properties of the system can be expressed in explicit form as elementary functions of the system gravitational potential. The model construction is then completed by a numerical study of the associated Poisson equation. We note that our axisymmetric models can also include the presence of an external gravitational field, such as that produced by a massive disk or by a central mass concentration (e.g., a supermassive black hole).
Self-Consistent Description of Nitrogen dc Glow Discharge
Institute of Scientific and Technical Information of China (English)
傅广生; 王久丽; 于威; 韩理
2002-01-01
A self-consistent hybrid Monte Carlo fluid model is presented to describe the nitrogen dc glow discharge. The movement of fast electrons is simulated by the Monte Carlo method while the dynamics of slow electrons and ions is by fluid equations. The spatial features of the charged species and the corresponding electric field throughout the discharge have been calculated, which include the creation rates of ions and slow electrons, densities of the charged species, the electric field and the potential distribution. These closely related results can give a selfconsistent explanation of the discharge characteristics throughout the space of nitrogen dc glow discharge. The calculated ion density is also compared with the corresponding experimental result.
Dynamic self-consistent field theory for unentangled homopolymer fluids
Mihajlovic, Maja; Lo, Tak Shing; Shnidman, Yitzhak
2005-10-01
We present a lattice formulation of a dynamic self-consistent field (DSCF) theory that is capable of resolving interfacial structure, dynamics, and rheology in inhomogeneous, compressible melts and blends of unentangled homopolymer chains. The joint probability distribution of all the Kuhn segments in the fluid, interacting with adjacent segments and walls, is approximated by a product of one-body probabilities for free segments interacting solely with an external potential field that is determined self-consistently. The effect of flow on ideal chain conformations is modeled with finitely extensible, nonlinearly elastic dumbbells in the Peterlin approximation, and related to stepping probabilities in a random walk. Free segment and stepping probabilities generate statistical weights for chain conformations in a self-consistent field, and determine local volume fractions of chain segments. Flux balance across unit lattice cells yields mean field transport equations for the evolution of free segment probabilities and of momentum densities on the Kuhn length scale. Diffusive and viscous contributions to the fluxes arise from segmental hops modeled as a Markov process, with transition rates reflecting changes in segmental interaction, kinetic energy, and entropic contributions to the free energy under flow. We apply the DSCF equations to study both transient and steady-state interfacial structure, flow, and rheology in a sheared planar channel containing either a one-component melt or a phase-separated, two-component blend.
First principles molecular dynamics without self-consistent field optimization
Souvatzis, Petros
2013-01-01
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [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) costruction are required in each integration time step. The proposed dy- namics 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 an ideal starting guess for force calculations that may require a more elaborate iterative electronic ground state optimization. Our optimization-free dynamics thus represents ...
First principles molecular dynamics without self-consistent field optimization
Energy Technology Data Exchange (ETDEWEB)
Souvatzis, Petros, E-mail: petros.souvatsiz@fysik.uu.se [Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75120 Uppsala (Sweden); Niklasson, Anders M. N., E-mail: amn@lanl.gov [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2014-01-28
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.
First principles molecular dynamics without self-consistent field optimization.
Souvatzis, Petros; Niklasson, Anders M N
2014-01-28
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.
Simplified self-consistent theory of colloid dynamics.
Juárez-Maldonado, R; Chávez-Rojo, M A; Ramírez-González, P E; Yeomans-Reyna, L; Medina-Noyola, M
2007-12-01
One of the main elements of the self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics [Phys. Rev. E 62, 3382 (2000); 72, 031107 (2005)] is the introduction of exact short-time moment conditions in its formulation. The need to previously calculate these exact short-time properties constitutes a practical barrier for its application. In this Brief Report, we report that a simplified version of this theory, in which this short-time information is eliminated, leads to the same results in the intermediate and long-time regimes. Deviations are only observed at short times, and are not qualitatively or quantitatively important. This is illustrated by comparing the two versions of the theory for representative model systems.
Dynamic arrest within the self-consistent generalized Langevin equation of colloid dynamics.
Yeomans-Reyna, L; Chávez-Rojo, M A; Ramírez-González, P E; Juárez-Maldonado, R; Chávez-Páez, M; Medina-Noyola, M
2007-10-01
This paper presents a recently developed theory of colloid dynamics as an alternative approach to the description of phenomena of dynamic arrest in monodisperse colloidal systems. Such theory, referred to as the self-consistent generalized Langevin equation (SCGLE) theory, was devised to describe the tracer and collective diffusion properties of colloidal dispersions in the short- and intermediate-time regimes. Its self-consistent character, however, introduces a nonlinear dynamic feedback, leading to the prediction of dynamic arrest in these systems, similar to that exhibited by the well-established mode coupling theory of the ideal glass transition. The full numerical solution of this self-consistent theory provides in principle a route to the location of the fluid-glass transition in the space of macroscopic parameters of the system, given the interparticle forces (i.e., a nonequilibrium analog of the statistical-thermodynamic prediction of an equilibrium phase diagram). In this paper we focus on the derivation from the same self-consistent theory of the more straightforward route to the location of the fluid-glass transition boundary, consisting of the equation for the nonergodic parameters, whose nonzero values are the signature of the glass state. This allows us to decide if a system, at given macroscopic conditions, is in an ergodic or in a dynamically arrested state, given the microscopic interactions, which enter only through the static structure factor. We present a selection of results that illustrate the concrete application of our theory to model colloidal systems. This involves the comparison of the predictions of our theory with available experimental data for the nonergodic parameters of model dispersions with hard-sphere and with screened Coulomb interactions.
Self-Consistent Dynamics of Inflationary Phase Transitions
Boyanovsky, D; De Vega, H J; Holman, R; Kumar, S P
1997-01-01
The physics of the inflationary universe requires the study of the out of equilibrium evolution of quantum fields in curved spacetime. We present the evolution for both the geometry and the matter (described by the quantum inflaton field) by means of the non-perturbative large N limit combined with semi-classical gravitational dynamics including the back-reaction of quantum fluctuations self-consistently for a new inflation scenario. We provide a criterion for the validity of the classical approximation and a full analysis of the case in which spinodal quantum fluctuations drive the evolution of the scale factor. Under carefully determined conditions, we show that the full field equations may be well approximated by those of a single composite field which obeys the classical equation of motion in all cases. The de Sitter stage is found to be followed by a matter dominated phase. We compute the spectrum of scalar density perturbations and argue that the spinodal instabilities are responsible for a `red' spectr...
Conservation in two-particle self-consistent extensions of dynamical mean-field theory
Krien, Friedrich; van Loon, Erik G. C. P.; Hafermann, Hartmut; Otsuki, Junya; Katsnelson, Mikhail I.; Lichtenstein, Alexander I.
2017-08-01
Extensions of dynamical mean-field theory (DMFT) make use of quantum impurity models as nonperturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of retarded interactions on the impurity, these approximations can be made two-particle self-consistent. This is of interest for the Hubbard model because it allows to suppress the antiferromagnetic phase transition in two dimensions in accordance with the Mermin-Wagner theorem, and to include the effects of bosonic fluctuations. For a physically sound description of the latter, the approximation should be conserving. In this paper, we show that the mutual requirements of two-particle self-consistency and conservation lead to fundamental problems. For an approximation that is two-particle self-consistent in the charge and longitudinal spin channels, the double occupancy of the lattice and the impurity is no longer consistent when computed from single-particle properties. For the case of self-consistency in the charge and longitudinal as well as transversal spin channels, these requirements are even mutually exclusive so that no conserving approximation can exist. We illustrate these findings for a two-particle self-consistent and conserving DMFT approximation.
Towards a self-consistent dynamical nuclear model
Roca-Maza, X.; Niu, Y. F.; Colò, G.; Bortignon, P. F.
2017-04-01
Density functional theory (DFT) is a powerful and accurate tool, exploited in nuclear physics to investigate the ground-state and some of the collective properties of nuclei along the whole nuclear chart. Models based on DFT are not, however, suitable for the description of single-particle dynamics in nuclei. Following the field theoretical approach by A Bohr and B R Mottelson to describe nuclear interactions between single-particle and vibrational degrees of freedom, we have taken important steps towards the building of a microscopic dynamic nuclear model. In connection with this, one important issue that needs to be better understood is the renormalization of the effective interaction in the particle-vibration approach. One possible way to renormalize the interaction is by the so-called subtraction method. In this contribution, we will implement the subtraction method in our model for the first time and study its consequences.
Bachelard, R; Chandre, C; Vittot, M
2008-09-01
The Hamiltonian description of the self-consistent interaction between an electromagnetic plane wave and a copropagating beam of charged particles is considered. We show how the motion can be reduced to a one-dimensional Hamiltonian model (in a canonical setting) from the Vlasov-Maxwell Poisson brackets. The reduction to this paradigmatic Hamiltonian model is performed using a Lie algebraic formalism which allows us to preserve the Hamiltonian character at each step of the derivation.
Bachelard, Romain; Vittot, Michel
2008-01-01
The Hamiltonian description of the self-consistent interaction between an electromagnetic plane-wave and a co-propagating beam of charged particles is considered. We show how the motion can be reduced to a one-dimensional Hamiltonian model (in a canonical setting) from the Vlasov-Maxwell Poisson brackets. The reduction to this paradigmatic Hamiltonian model is performed using a Lie algebraic formalism which allows us to remain Hamiltonian at each step of the derivation.
Phillips, Jordan J
2014-01-01
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H$_{32}$ finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tract...
Mantič-Lugo, Vladislav; Arratia, Cristóbal; Gallaire, François
2014-08-22
The Bénard-von Kármán vortex shedding instability in the wake of a cylinder is perhaps the best known example of a supercritical Hopf bifurcation in fluid dynamics. However, a simplified physical description that accurately accounts for the saturation amplitude of the instability is still missing. Here, we present a simple self-consistent model that provides a clear description of the saturation mechanism and quantitatively predicts the saturated amplitude and flow fields. The model is formally constructed by a set of coupled equations governing the mean flow together with its most unstable eigenmode with finite size. The saturation amplitude is determined by requiring the mean flow to be neutrally stable. Without requiring any input from numerical or experimental data, the resolution of the model provides a good prediction of the amplitude and frequency of the vortex shedding as well as the spatial structure of the mean flow and the Reynolds stress.
Self-consistent model of a solid for the description of lattice and magnetic properties
Balcerzak, T.; Szałowski, K.; Jaščur, M.
2017-03-01
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting spins is assumed, which couples the magnetic and the lattice subsystem. The framework is based on summation of the Gibbs free energies for the lattice subsystem and magnetic subsystem. On the basis of minimization principle for the Gibbs energy, a set of equations of state for the system is derived. These equations of state combine the parameters describing the elastic properties (relative volume deformation) and the magnetic properties (magnetization changes). The formalism is extensively illustrated with the numerical calculations performed for a system of ferromagnetically coupled spins S=1/2 localized at the sites of simple cubic lattice. In particular, the significant influence of the magnetic subsystem on the elastic properties is demonstrated. It manifests itself in significant modification of such quantities as the relative volume deformation, thermal expansion coefficient or isothermal compressibility, in particular, in the vicinity of the magnetic phase transition. On the other hand, the influence of lattice subsystem on the magnetic one is also evident. It takes, for example, the form of dependence of the critical (Curie) temperature and magnetization itself on the external pressure, which is thoroughly investigated.
Self consistent tight binding molecular dynamics study of Ti02 nanoclusters in water.
Energy Technology Data Exchange (ETDEWEB)
Erdin, S.; Lin, Y.; Halley, J. W.; Zapol, P.; Redfern, P.; Curtiss, L.; Northern Illinois Univ.; Univ. of Minnesota
2007-09-01
Self-consistent tight binding molecular dynamics studies of TiO{sub 2}2 anatase and rutile nanoclusters in dissociable water are reported. It is found that the structure of the particle expands as a result of interaction between the particle's surface and water. Water molecules dissociate at the nanoparticle surface during simulation.
Self-consistent field theory based molecular dynamics with linear system-size scaling.
Richters, Dorothee; Kühne, Thomas D
2014-04-01
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 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 Description of Multipole Strength in Exotic Nuclei I: Method
Terasaki, J; Bender, M; Dobaczewski, J; Nazarewicz, W; Stoitsov, M V
2004-01-01
We use the canonical Hartree-Fock-Bogoliubov basis to implement a completely self-consistent quasiparticle-random-phase approximation with arbitrary Skyrme energy density functionals and density-dependent pairing functionals. The point of the approach is to accurately describe multipole strength functions in spherical even-even nuclei, including weakly-bound drip-line systems. We describe the method and carefully test its accuracy, particularly in handling spurious modes. To illustrate our approach, we calculate isoscalar and isovector monopole, dipole, and quadrupole strength functions in several Sn isotopes, both in the stable region and at the drip lines.
Institute of Scientific and Technical Information of China (English)
毛明; 王友年
2005-01-01
Using an one-dimensional slab model, we have studied the electron energy distribution, the anomalous skin effect, and power absorption in the solenoidal-inductively-coupled argon discharge under low pressures (≤1.33 Pa). The electron energy distribution function and rf electromagnetic field in the plasma are determined self-consistently by the linearized Bolztmann equation incorporating with the Maxwell equations. The numerical results show that, at low pressures, the electron energy distribution function exhibits a non-Maxwellian distribution with a long high-energy tail. The anomalous skin effect is greatly enhanced under low pressures and the negative power absorption is also obtained.
Self-consistent description of $\\Lambda$ hypernuclei in the quark-meson coupling model
Tsushima, K; Thomas, A W
1997-01-01
The quark-meson coupling model, which has been successfully used to describe the properties of both finite nuclei and infinite nuclear matter, is applied to a study of $\\Lambda$ hypernuclei. With the assumption that the (self-consistent) exchanged scalar, and vector, mesons couple only to the u and d quarks, a very weak spin-orbit force in the $\\Lambda$-nucleus interaction is achieved automatically. This can be interpreted as a direct consequence of the quark structure of the $\\Lambda$ hyperon. Possible implications and extensions of the present investigation are also discussed.
Calculating gravitationally self-consistent sea level changes driven by dynamic topography
Austermann, J.; Mitrovica, J. X.
2015-12-01
We present a generalized formalism for computing gravitationally self-consistent sea level changes driven by the combined effects of dynamic topography, geoid perturbations due to mantle convection, ice mass fluctuations and sediment redistribution on a deforming Earth. Our mathematical treatment conserves mass of the surface (ice plus ocean) load and the solid Earth. Moreover, it takes precise account of shoreline migration and the associated ocean loading. The new formalism avoids a variety of approximations adopted in previous models of sea level change driven by dynamic topography, including the assumption that a spatially fixed isostatic amplification of `air-loaded' dynamic topography accurately accounts for ocean loading effects. While our approach is valid for Earth models of arbitrary complexity, we present numerical results for a set of simple cases in which a pattern of dynamic topography is imposed, the response to surface mass loading assumes that Earth structure varies only with depth and that isostatic equilibrium is maintained at all times. These calculations, involving fluid Love number theory, indicate that the largest errors in previous predictions of sea level change driven by dynamic topography occur in regions of shoreline migration, and thus in the vicinity of most geological markers of ancient sea level. We conclude that a gravitationally self-consistent treatment of long-term sea level change is necessary in any effort to use such geological markers to estimate ancient ice volumes.
Jumper, John M; Sosnick, Tobin R
2016-01-01
To address the large gap between time scales that can be easily reached by molecular simulations and those required to understand protein dynamics, we propose a new methodology that computes a self-consistent approximation of the side chain free energy at every integration step. In analogy with the adiabatic Born-Oppenheimer approximation in which the nuclear dynamics are governed by the energy of the instantaneously-equilibrated electronic degrees of freedom, the protein backbone dynamics are simulated as preceding according to the dictates of the free energy of an instantaneously-equilibrated side chain potential. The side chain free energy is computed on the fly; hence, the protein backbone dynamics traverse a greatly smoothed energetic landscape, resulting in extremely rapid equilibration and sampling of the Boltzmann distribution. Because our method employs a reduced model involving single-bead side chains, we also provide a novel, maximum-likelihood type method to parameterize the side chain model using...
Mokshin, A. V.
2015-04-01
The concept of time correlation functions is a very convenient theoretical tool in describing relaxation processes in multiparticle systems because, on one hand, correlation functions are directly related to experimentally measured quantities (for example, intensities in spectroscopic studies and kinetic coefficients via the Kubo-Green relation) and, on the other hand, the concept is also applicable beyond the equilibrium case. We show that the formalism of memory functions and the method of recurrence relations allow formulating a self-consistent approach for describing relaxation processes in classical multiparticle systems without needing a priori approximations of time correlation functions by model dependences and with the satisfaction of sum rules and other physical conditions guaranteed. We also demonstrate that the approach can be used to treat the simplest relaxation scenarios and to develop microscopic theories of transport phenomena in liquids, the propagation of density fluctuations in equilibrium simple liquids, and structure relaxation in supercooled liquids. This approach generalizes the mode-coupling approximation in the Götze-Leutheusser realization and the Yulmetyev-Shurygin correlation approximations.
Brown, Sandra E
2014-01-01
Classical free energies for the cage and prism isomers of water hexamer computed by the self- consistent phonons (SCP) method and reversible scaling (RS) method are presented for several flexible water potentials. Both methods have been augmented with a rotational correction for improved accuracy when working with clusters. Comparison of the SCP results with the RS results suggests a fairly broad temperature range over which the SCP approximation can be expected to give accurate results for systems of water clusters, and complements a previously reported assessment of SCP. Discrepancies between the SCP and RS results presented here, and recently published replica exchange molecular dynamics (REMD) results bring into question the convergence of the REMD and accompanying replica exchange path integral molecular dynamics results. In addition to the ever-present specter of unconverged results, several possible sources for the discrepancy are explored based on inherent characteristics of the methods used.
le Roux, J. A.; Zank, G. P.; Khabarova, O.; Webb, G. M.
2016-12-01
Simulations of charged particle acceleration in turbulent plasma regions with numerous small-scale contracting and merging (reconnecting) magnetic islands/flux ropes emphasize the key role of temporary particle trapping in these structures for efficient acceleration that can result in power-law spectra. In response, a comprehensive kinetic transport theory framework was developed by Zank et al. and le Roux et al. to capture the essential physics of energetic particle acceleration in solar wind regions containing numerous dynamic small-scale flux ropes. Examples of test particle solutions exhibiting hard power-law spectra for energetic particles were presented in recent publications by both Zank et al. and le Roux et al.. However, the considerable pressure in the accelerated particles suggests the need for expanding the kinetic transport theory to enable a self-consistent description of energy exchange between energetic particles and small-scale flux ropes. We plan to present the equations of an expanded kinetic transport theory framework that will enable such a self-consistent description.
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.
Lázaro-Lázaro, Edilio; Mendoza-Méndez, Patricia; Elizondo-Aguilera, Luis Fernando; Perera-Burgos, Jorge Adrián; Ramírez-González, Pedro Ezequiel; Pérez-Ángel, Gabriel; Castañeda-Priego, Ramón; Medina-Noyola, Magdaleno
2017-05-01
A fundamental challenge of the theory of liquids is to understand the similarities and differences in the macroscopic dynamics of both colloidal and atomic liquids, which originate in the (Newtonian or Brownian) nature of the microscopic motion of their constituents. Starting from the recently discovered long-time dynamic equivalence between a colloidal and an atomic liquid that share the same interparticle pair potential, in this work we develop a self-consistent generalized Langevin equation theory for the dynamics of equilibrium multicomponent atomic liquids, applicable as an approximate but quantitative theory describing the long-time diffusive dynamical properties of simple equilibrium atomic liquids. When complemented with a Gaussian-like approximation, this theory is also able to provide a reasonable representation of the passage from a ballistic to diffusive behavior. We illustrate the applicability of the resulting theory with three particular examples, namely, a monodisperse and a polydisperse monocomponent hard-sphere liquid and a highly size-asymmetric binary hard-sphere mixture. To assess the quantitative accuracy of our results, we perform event-driven molecular dynamics simulations, which corroborate the general features of the theoretical predictions.
Peters, Baron; Bolhuis, Peter G; Mullen, Ryan G; Shea, Joan-Emma
2013-02-01
We propose a method for identifying accurate reaction coordinates among a set of trial coordinates. The method applies to special cases where motion along the reaction coordinate follows a one-dimensional Smoluchowski equation. In these cases the reaction coordinate can predict its own short-time dynamical evolution, i.e., the dynamics projected from multiple dimensions onto the reaction coordinate depend only on the reaction coordinate itself. To test whether this property holds, we project an ensemble of short trajectory swarms onto trial coordinates and compare projections of individual swarms to projections of the ensemble of swarms. The comparison, quantified by the Kullback-Leibler divergence, is numerically performed for each isosurface of each trial coordinate. The ensemble of short dynamical trajectories is generated only once by sampling along an initial order parameter. The initial order parameter should separate the reactants and products with a free energy barrier, and distributions on isosurfaces of the initial parameter should be unimodal. The method is illustrated for three model free energy landscapes with anisotropic diffusion. Where exact coordinates can be obtained from Kramers-Langer-Berezhkovskii-Szabo theory, results from the new method agree with the exact results. We also examine characteristics of systems where the proposed method fails. We show how dynamical self-consistency is related (through the Chapman-Kolmogorov equation) to the earlier isocommittor criterion, which is based on longer paths.
Dynamic self-consistent field theory of inhomogeneous complex fluids under shear
Mihajlovic, Maja Lazar
Understanding and predicting the interplay between morphology and rheology of sheared, inhomogeneous, complex fluids is of great importance. Yet the modeling of such phenomena is in its infancy. We have developed a novel dynamic self-consistent field (DSCF) theory that makes possible a detailed computational study of such phenomena. Our DSCF theory couples the time evolution of chain conformation statistics with probabilistic transport equations for volume fractions and momenta, based on local conservation laws formulated on a segmental scale. To generate chain conformation statistics, we are using a modification of the lattice random walk formalism of Scheutjens and Fleer. Their static SCF theory is limited to equilibrium systems, since probability distributions are obtained by free energy minimization, assuming isotropic Gaussian chain conformations. In contrast, our DSCF approach accounts for explicit time evolution of the segmental and (anisotropic) conditional stepping probabilities used for generating chain conformations. We have applied the DSCF model to a variety of isothermal inhomogenous fluids containing homopolymers, block copolymers and colloidal particles. In all the simulations, the system is equilibrated before the onset of a steady shear at the walls. Our results suggest that, on short time scales, the velocity evolution resembles shock wave propagation. In the course of time, the amplitude of the shock waves is viscously damped, giving rise to a Couette-like steady state velocity profile. This is also reflected in the temporal evolution of the tensor of the second moment of the end-to-end vector and the dissipative stress tensor. The two- and three-component polymer blends (with a diblock copolymer as the third component) exhibit the interfacial velocity and viscosity slip. The addition of a diblock copolymer suppresses the velocity, and therefore the viscosity slip. Colloidal particles suspended in a simple fluid exhibit layering near the walls
Directory of Open Access Journals (Sweden)
Sascha M. Schnepp
2012-01-01
Full Text Available An extension of the framework of the Finite Integration Technique (FIT including dynamic and adaptive mesh refinement is presented. After recalling the standard formulation of the FIT, the proposed mesh adaptation procedure is described. Besides the linear interpolation approach, a novel interpolation technique based on specialized spline functions for approximating the discrete electromagnetic field solution during mesh adaptation is introduced. The standard FIT on a fixed mesh and the new adaptive approach are applied to a simulation test case with a known analytical solution. The numerical accuracy of the two methods is shown to be comparable. The dynamic mesh approach is, however, much more efficient. This is demonstrated with the full scale modeling of the complete rf gun at the Photo Injector Test Facility DESY Zeuthen (PITZ on a single computer. Results of a detailed design study addressing the effects of individual components of the gun onto the beam emittance using a fully self-consistent approach are presented.
Schnepp, Sascha M; Weiland, Thomas
2011-01-01
An extension of the framework of the Finite Integration Technique (FIT) including dynamic and adaptive mesh refinement is presented. After recalling the standard formulation of the FIT, the proposed mesh adaptation procedure is described. Besides the linear interpolation approach, a novel interpolation technique based on specialized spline functions for approximating the discrete electromagnetic field solution during mesh adaptation is introduced. The standard FIT on a fixed mesh and the new adaptive approach are applied to a simulation test case with known analytical solution. The numerical accuracy of the two methods are shown to be comparable. The dynamic mesh approach is, however, much more efficient. This is also demonstrated for the full scale modeling of the complete RF gun at the Photo Injector Test Facility DESY Zeuthen (PITZ) on a single computer. Results of a detailed design study addressing the effects of individual components of the gun onto the beam emittance using a fully self-consistent approa...
Souvatzis, Petros; Niklasson, Anders M N
2013-12-07
We present an efficient general approach to first principles molecular dynamics simulations based on 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 reduction of the optimization requirement reduces the computational cost to a minimum, but without causing any significant loss of accuracy or long-term energy drift. The optimization-free first principles molecular dynamics requires only one single diagonalization per time step, but is still able to provide trajectories at the same level of accuracy as "exact," fully converged, Born-Oppenheimer molecular dynamics simulations. The optimization-free limit of extended Lagrangian Born-Oppenheimer molecular dynamics therefore represents an ideal starting point for robust and efficient first principles quantum mechanical molecular dynamics simulations.
Self-consistent molecular dynamics calculation of diffusion in higher n-alkanes
Kondratyuk, Nikolay D.; Norman, Genri E.; Stegailov, Vladimir V.
2016-11-01
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.
Nedeljkovic, N. N.; Božnic, D. K.; Dojcilovic, R. J.; Pajovic, J. D.
2010-07-01
The self-consistent procedure for the analysis of the ionization dynamics of slow hydrogenlike Rydberg atoms approaching solid surface in a weak electric field has been developed. The complex energy eigenvalue problem is solved in the critical region of the ion-surface distances R using an etalon equation method. The problem of motion of a representative member of the atomic beam is resolved by including the R-dependent expression for the perpendicular velocity into the expression for the ionization probability iteratively. The results of the procedure were employed to calculate the averaged ionization probabilities which were compared to the available experimental results.
Tovbin, Yu. K.
2006-10-01
The possibility of unified self-consistent calculations of equilibrium distributions of molecules in three states of aggregation within the framework of the lattice gas model is considered. The corresponding approach was generalized to arbitrary pressures with including the compressibility of lattice structures. Closed equations were obtained for calculating thermodynamic functions (including an equation for the chemical potential of mixture components) in the continuum quasi-chemical approximation. Their use ensures equally accurate calculations of interphase equilibria in gas-liquid-solid systems and the determination of the triple and critical points. Possibilities for simplifying the equations by passing to the effective pair interaction potential, which takes into account averaged vibrations and volume accessible to the translational motion of molecules of commensurate sizes, are considered.
Energy Technology Data Exchange (ETDEWEB)
Borrajo, M.; Egido, J.L. [Universidad Autonoma de Madrid, Departamento de Fisica Teorica, Madrid (Spain)
2016-09-15
We present an approach for the calculation of odd nuclei with exact self-consistent blocking and particle number and angular-momentum projection with the finite-range density-dependent Gogny force. As an application we calculate the nucleus {sup 31}Mg at the border of the N = 20 inversion island. We evaluate the ground-state properties, the excited states and the transition probabilities. In general we obtain a good description of the measured observables. (orig.)
Guo, Jianguang; Ward, Joshua M; Prohofsky, Earl W
2010-01-01
Self Consistent Normal Mode Analysis (SCNMA) is applied to heme c type cytochrome f to study temperature dependent protein motion. Classical Normal Mode Analysis (NMA) assumes harmonic behavior and the protein Mean Square Displacement (MSD) has a linear dependence on temperature. This is only consistent with low temperature experimental results. To connect the protein vibrational motions between low temperature and physiological temperature, we have incorporated a fitted set of anharmonic potentials into SCNMA. In addition, Quantum Harmonic Oscillator (QHO) theory has been used to calculate the displacement distribution for individual vibrational modes. We find that the modes involving soft bonds exhibit significant non-Gaussian dynamics at physiological temperature, which suggests it may be the cause of the non-Gaussian behavior of the protein motions probed by Elastic Incoherent Neutron Scattering (EINS). The combined theory displays a dynamical transition caused by the softening of few "torsional" modes in...
Counter-rotating stellar discs around a massive black hole: self-consistent, time-dependent dynamics
Touma, Jihad R
2011-01-01
We formulate the collisionless Boltzmann equation (CBE) for dense star clusters that lie within the radius of influence of a massive black hole in galactic nuclei. Our approach to these nearly Keplerian systems follows that of Sridhar and Touma (1999): Delaunay canonical variables are used to describe stellar orbits and we average over the fast Keplerian orbital phases. The stellar distribution function (DF) evolves on the longer time scale of precessional motions, whose dynamics is governed by a Hamiltonian, given by the orbit-averaged self-gravitational potential of the cluster. We specialize to razor-thin, planar discs and consider two counter-rotating ("$\\pm$") populations of stars. To describe discs of small eccentricities, we expand the $\\pm$ Hamiltonian to fourth order in the eccentricities, with coefficients that depend self-consistently on the $\\pm$ DFs. We construct approximate $\\pm$ dynamical invariants and use Jeans' theorem to construct time-dependent $\\pm$ DFs, which are completely described by ...
Mizuyama, Kazuhito
2013-01-01
The proton inelastic scattering of $^{24}$O($p,p'$) at 62 MeV/nucleon is described by a self-consistent microscopic calculation with the continuum particle-vibration coupling (cPVC) method. The SLy5, SkM*, and SGII parameters are adopted as an effective nucleon-nucleon interaction. For all the parameters, the cPVC calculation reproduces very well the first peak at 4.65 MeV in the $^{24}$O excitation energy spectrum as well as its angular distribution. The role of the cPVC self-energy strongly depends on the effective interactions. The higher-lying strength around 7.3 MeV is suggested to be a superposition of the $3^-$ and $4^+$ states by the results with SLy5 and SGII, whereas the SkM* calculation indicates it is a pure $3^-$ state. This difference gives a rather strong interaction dependence of the angular distribution corresponding to the higher-lying strength.
Robin, C; Arteaga, D Peña; Berger, J -F
2015-01-01
Although self-consistent multi-configuration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. This work aims at the development of such an approach to describe in a unified way various types of correlations in nuclei, in a self-consistent manner where the mean-field is improved as correlations are introduced. The goal is to reconcile the usually set apart Shell-Model and Self-Consistent Mean-Field methods. This approach is referred as "variational multiparticle-multihole configuration mixing method". It is based on a double variational principle which yields a set of two coupled equations that determine at the same time the expansion coefficients of the many-body wave function and the single particle states. The formalism is derived and discussed in a general context, starting from a three-body Hamiltonian. Links to existing many-body techniques such as the formalism of Green's functio...
Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.
1980-01-01
The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.
Bauschlicher, C. W., Jr.; Silver, D. M.; Yarkony, D. R.
1980-01-01
The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.
Robin, C.; Pillet, N.; Peña Arteaga, D.; Berger, J.-F.
2016-02-01
Background: Although self-consistent multiconfiguration methods have been used for decades to address the description of atomic and molecular many-body systems, only a few trials have been made in the context of nuclear structure. Purpose: This work aims at the development of such an approach to describe in a unified way various types of correlations in nuclei in a self-consistent manner where the mean-field is improved as correlations are introduced. The goal is to reconcile the usually set-apart shell-model and self-consistent mean-field methods. Method: This approach is referred to as "variational multiparticle-multihole configuration mixing method." It is based on a double variational principle which yields a set of two coupled equations that determine at the same time the expansion coefficients of the many-body wave function and the single-particle states. The solution of this problem is obtained by building a doubly iterative numerical algorithm. Results: The formalism is derived and discussed in a general context, starting from a three-body Hamiltonian. Links to existing many-body techniques such as the formalism of Green's functions are established. First applications are done using the two-body D1S Gogny effective force. The numerical procedure is tested on the 12C nucleus to study the convergence features of the algorithm in different contexts. Ground-state properties as well as single-particle quantities are analyzed, and the description of the first 2+ state is examined. Conclusions: The self-consistent multiparticle-multihole configuration mixing method is fully applied for the first time to the description of a test nucleus. This study makes it possible to validate our numerical algorithm and leads to encouraging results. To test the method further, we will realize in the second article of this series a systematic description of more nuclei and observables obtained by applying the newly developed numerical procedure with the same Gogny force. As
Mizuyama, Kazuhito
2012-01-01
The microscopic description of neutron scattering by $^{16}$O below 30 MeV is carried out by means of the continuum particle-vibration coupling (cPVC) method with the Skyrme nucleon-nucleon ($NN$) effective interaction. In the cPVC method, a proper boundary condition on a nucleon in continuum states is imposed, which enables one to evaluate the transition matrix in a straightforward manner. Experimental data of the total and total-elastic cross sections are reproduced quite well by the cPVC method. An important feature of the result is the fragmentation of the single-particle resonance into many peaks as well as the shift of its centroid energy. Thus, some part of the fine structure of the experimental cross sections at lower energies is well described by the cPVC framework. The cPVC method based on a real $NN$ effective interaction is found to successfully explain about 85% of the reaction cross section, through explicit channel-coupling effects.
Kral, Quentin; Charnoz, Sébastien
2013-01-01
In most current debris disc models, the dynamical and the collisional evolutions are studied separately, with N-body and statistical codes, respectively, because of stringent computational constraints. We present here LIDT-DD, the first code able to mix both approaches in a fully self-consistent way. Our aim is for it to be generic enough so as to be applied to any astrophysical cases where we expect dynamics and collisions to be deeply interlocked with one another: planets in discs, violent massive breakups, destabilized planetesimal belts, exozodiacal discs, etc. The code takes its basic architecture from the LIDT3D algorithm developed by Charnoz et al.(2012) for protoplanetary discs, but has been strongly modified and updated in order to handle the very constraining specificities of debris discs physics: high-velocity fragmenting collisions, radiation-pressure affected orbits, absence of gas, etc. In LIDT-DD, grains of a given size at a given location in a disc are grouped into "super-particles", whose orb...
The 55 Cancri Planetary System: Fully Self-Consistent N-body Constraints and a Dynamical Analysis
Nelson, Benjamin E; Wright, Jason T; Fischer, Debra A; von Braun, Kasper; Howard, Andrew W; Payne, Matthew J; Dindar, Saleh
2014-01-01
We present an updated study of the planets known to orbit 55 Cancri A using 1,418 high-precision radial velocity observations from four observatories (Lick, Keck, Hobby-Eberly Telescope, Harlan J. Smith Telescope) and transit time/durations for the inner-most planet, 55 Cancri "e" (Winn et al. 2011). We provide the first posterior sample for the masses and orbital parameters based on self-consistent n-body orbital solutions for the 55 Cancri planets, all of which are dynamically stable (for at least $10^8$ years). We apply a GPU version of Radial velocity Using N-body Differential evolution Markov Chain Monte Carlo (RUN DMC; B. Nelson et al. 2014) to perform a Bayesian analysis of the radial velocity and transit observations. Each of the planets in this remarkable system has unique characteristics. Our investigation of high-cadence radial velocities and priors based on space-based photometry yields an updated mass estimate for planet "e" ($7.99\\pm0.25$ M$_\\oplus$), which affects its density ($5.51\\pm^{1.32}_{...
Jain, Charitra; Rozel, Antoine; Tackley, Paul
2014-05-01
-slip boundary condition, the uppermost part of the model is not allowed to move vertically. In contrast, a free surface boundary condition allows for the development of topography and leads to realistic single-sided (asymmetric) subduction (Crameri et al., GJI 2012; Crameri et al., GRL 2012). A free-slip surface may also create incorrect stresses in the model continents, forcing them to spread horizontally along the boundary to minimize the gravitational potential. This is something we aim to test here. Here, we test (i) the impact of increased basal heating on mantle dynamics with continents and self-consistent plate tectonics, including whether plumes prefer to develop under continents; (ii) the influence of a free surface on continents in the context of self-consistent plate tectonics. The existing model from Rolf et al. (EPSL 2012) is developed further but with weaker continents. A 'sticky-air' approach is used, in which a low density and a small viscosity fluid layer is added to the top of the model. We study these using StagYY code (Tackley, PEPI 2008), which uses a finite-volume discretization, a multigrid solver to obtain a velocity-pressure solution at each timestep on a staggered grid and tracers to track composition.
The Effect of Plumes on the Dynamics of Supercontinents in a Self-Consistent Plate Tectonics Setting
Jain, C.; Rozel, A.; Tackley, P. J.
2014-12-01
Strong mantle plumes arising from the deep mantle can impose stresses on the continents, thereby facilitating continental rifting and disrupting the supercontinent cycle (Storey, Nature 1995; Santosh et al., Gondwana Research 2009). In recent years, several studies have characterized the relation between the location of the plumes and the continents, but with contradicting observations. While Heron and Lowman (GRL, 2010; Tectonophysics, 2011) propose regions where downwelling has ceased (irrespective of overlying plate) as the preferred location for plumes, O'Neill et al. (Gondwana Research, 2009) show an anti-correlation between the average positions of subducting slabs at continental margins, and mantle plumes at continental/oceanic interiors. Extent of continental motion depends on the heat budget of the mantle (CMB heat flux, radiogenic heating, mantle cooling). CMB heat flux is not well defined; however, the recent determination of core's high thermal conductivity requires a CMB heat flow of at least 12 TW (de Koker et al., PNAS 2012; Pozzo et al., Nature 2012; Gomi et al., PEPI 2013), much higher than early estimates of 3-4 TW (Lay et al., Nature 2008). Thus, it is necessary to characterize the effect of increased CMB heat flux on mantle dynamics. In almost all mantle convection simulations, the top boundary is treated as a free-slip surface whereas Earth's surface is a deformable free surface. Unlike free-slip, a free surface boundary condition allows for the development of topography and leads to realistic single-sided (asymmetric) subduction (Crameri et al., GJI 2012; Crameri et al., GRL 2012). Using StagYY code (Tackley, PEPI 2008), we test (i) the impact of increased basal heating on mantle dynamics with continents and self-consistent plate tectonics, including whether plumes prefer to develop under continents; (ii) the influence of a free surface on continents using the 'sticky air' approach, in which a low density and a small viscosity fluid layer is
Lundin, J.; Waddington, E. D.; Conway, H.
2011-12-01
Ice sheet behavior has not previously been modeled to force self-consistency, to determine histories of accumulation, temperature, and ice dynamics that incorporate the ice-age/gas-age offset (delta-age) and sparse depth-age measurements from ice cores. An iterative scheme is used to combine several modular components into one self-consistent model. The goal is to determine a suite of histories constrained by the depth-age data from ice cores and ice radar that are part of a physically self-consistent ice sheet. The model is tested using a synthetic data set resembling WAIS divide. Using synthetic data provides proof of concept that histories of accumulation, temperature and ice dynamics can be recovered by the self-consistent model, and that the depth-age from ice cores and ice radar can be matched. Results from synthetic data show we can recover the ice-sheet properties used to generate the data and we can improve the depth-age chronologies by interpolating with an ice-flow model where data are sparse. When this self-consistent model can be applied to field data, results will (1) improve chronologies for ice cores and radar layers, (2) determine histories of accumulation for GCM modelling, and (3) improve estimates of past ice sheet configurations, incorporating data from ice cores and ice radar.
Sandhu, Paramvir; Zong, Jing; Yang, Delian; Wang, Qiang
2013-05-01
To highlight the importance of quantitative and parameter-fitting-free comparisons among different models/methods, we revisited the comparisons made by Groot and Madden [J. Chem. Phys. 108, 8713 (1998), 10.1063/1.476300] and Chen et al. [J. Chem. Phys. 122, 104907 (2005), 10.1063/1.1860351] between their dissipative particle dynamics (DPD) simulations of the DPD model and the self-consistent field (SCF) calculations of the "standard" model done by Matsen and Bates [Macromolecules 29, 1091 (1996), 10.1021/ma951138i] for diblock copolymer (DBC) A-B melts. The small values of the invariant degree of polymerization used in the DPD simulations do not justify the use of the fluctuation theory of Fredrickson and Helfand [J. Chem. Phys. 87, 697 (1987), 10.1063/1.453566] by Groot and Madden, and their fitting between the DPD interaction parameters and the Flory-Huggins χ parameter in the "standard" model also has no rigorous basis. Even with their use of the fluctuation theory and the parameter-fitting, we do not find the "quantitative match" for the order-disorder transition of symmetric DBC claimed by Groot and Madden. For lamellar and cylindrical structures, we find that the system fluctuations/correlations decrease the bulk period and greatly suppress the large depletion of the total segmental density at the A-B interfaces as well as its oscillations in A- and B-domains predicted by our SCF calculations of the DPD model. At all values of the A-block volume fractions in the copolymer f (which are integer multiples of 0.1), our SCF calculations give the same sequence of phase transitions with varying χN as the "standard" model, where N denotes the number of segments on each DBC chain. All phase boundaries, however, are shifted to higher χN due to the finite interaction range in the DPD model, except at f = 0.1 (and 0.9), where χN at the transition between the disordered phase and the spheres arranged on a body-centered cubic lattice is lower due to N = 10 in the DPD
Roy, Dibyendu
2008-06-01
Through an exact analysis using quantum Langevin dynamics, we demonstrate the crossover from ballistic to diffusive thermal transport in a harmonic chain with each site connected to Ohmic heat reservoirs. The temperatures of the two heat baths at the boundaries are specified from the beginning, whereas the temperatures of the interior heat reservoirs are determined self-consistently by demanding that in the steady state, on average, there is no heat current between any such (self-consistent) reservoir and the harmonic chain. The essence of our study is that the effective mean free path separating the ballistic regime of transport from the diffusive one emerges naturally.
Ikonić, Z.; Harrison, P.; Kelsall, R. W.
2004-12-01
Analysis of hole transport in cascaded p-Si /SiGe quantum well structures is performed using self-consistent rate equations simulations. The hole subband structure is calculated using the 6×6k.p model, and then used to find carrier relaxation rates due to the alloy disorder, acoustic, and optical phonon scattering, as well as hole-hole scattering. The simulation accounts for the in-plane k-space anisotropy of both the hole subband structure and the scattering rates. Results are presented for prototype THzSi /SiGe quantum cascade structures.
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...
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......-order harmonic generation spectra of a one-dimensional model of atomic beryllium interacting with a strong laser pulse, the TD-RASSCF method is reasonably accurate while largely reducing the computational complexity. The TD-RASSCF method has the potential to treat large atoms and molecules beyond the capability...
Ogata, D.; Newman, D. E.; Sánchez, R.
2017-07-01
The reduction of turbulent transport across sheared flow regions has been known for a long time in magnetically confined toroidal plasmas. However, details of the dynamics are still unclear, in particular, in what refers to the changes caused by the flow on the nature of radial transport itself. In Paper II, we have shown in a simplified model of drift wave turbulence that, when the background profile is allowed to evolve self-consistently with fluctuations, a variety of transport regimes ranging from superdiffusive to subdiffusive open up depending on the properties of the underlying turbulence [D. Ogata et al., Phys. Plasmas 24, 052307 (2017)]. In this paper, we show that externally applied sheared flows can, under the proper conditions, cause the transport dynamics to be diffusive or subdiffusive.
Sato, Takeshi
2014-01-01
The time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple active space model is proposed (TD-ORMAS) for multielectron dynamics in intense laser fields. Extending the previously proposed time-dependent complete-active-space self-consistent-field method [TD-CASSCF; Phys. Rev. A, {\\bf 88}, 023402 (2013)], which divides the occupied orbitals into core and active orbitals, the TD-ORMAS method {\\it further} subdivides the active orbitals into an arbitrary number of subgroups, and poses the {\\it occupation restriction} by giving the minimum and maximum number of electrons distributed in each subgroup. This enables highly flexible construction of the configuration interaction (CI) space, allowing a large-active-space simulation of dynamics, e.g., the core excitation or ionization. The equations of motion both for CI coefficients and spatial orbitals are derived based on the time-dependent variational principle, and an efficient algorithm is proposed to solve for th...
Summa, Alexander; Janka, Hans-Thomas; Melson, Tobias; Marek, Andreas; Müller, Bernhard
2015-01-01
We present self-consistent, axisymmetric core-collapse supernova simulations performed with the Prometheus-Vertex code for 18 pre-supernova models in the range of 11-28 solar masses, including progenitors recently investigated by other groups. All models develop explosions, but depending on the progenitor structure, they can be divided into two classes. With a steep density decline at the Si/Si-O interface, the arrival of this interface at the shock front leads to a sudden drop of the mass-accretion rate, triggering a rapid approach to explosion. With a more gradually decreasing accretion rate, it takes longer for the neutrino heating to overcome the accretion ram pressure and explosions set in later. Early explosions are facilitated by high mass-accretion rates after bounce and correspondingly high neutrino luminosities combined with a pronounced drop of the accretion rate and ram pressure at the Si/Si-O interface. Because of rapidly shrinking neutron star radii and receding shock fronts after the passage th...
Summa, Alexander; Hanke, Florian; Janka, Hans-Thomas; Melson, Tobias; Marek, Andreas; Müller, Bernhard
2016-07-01
We present self-consistent, axisymmetric core-collapse supernova simulations performed with the Prometheus-Vertex code for 18 pre-supernova models in the range of 11-28 M ⊙, including progenitors recently investigated by other groups. All models develop explosions, but depending on the progenitor structure, they can be divided into two classes. With a steep density decline at the Si/Si-O interface, the arrival of this interface at the shock front leads to a sudden drop of the mass-accretion rate, triggering a rapid approach to explosion. With a more gradually decreasing accretion rate, it takes longer for the neutrino heating to overcome the accretion ram pressure and explosions set in later. Early explosions are facilitated by high mass-accretion rates after bounce and correspondingly high neutrino luminosities combined with a pronounced drop of the accretion rate and ram pressure at the Si/Si-O interface. Because of rapidly shrinking neutron star radii and receding shock fronts after the passage through their maxima, our models exhibit short advection timescales, which favor the efficient growth of the standing accretion-shock instability. The latter plays a supportive role at least for the initiation of the re-expansion of the stalled shock before runaway. Taking into account the effects of turbulent pressure in the gain layer, we derive a generalized condition for the critical neutrino luminosity that captures the explosion behavior of all models very well. We validate the robustness of our findings by testing the influence of stochasticity, numerical resolution, and approximations in some aspects of the microphysics.
Directory of Open Access Journals (Sweden)
X. Zhu
2005-11-01
Full Text Available The thermosphere is subject to additional electric and magnetic forces, not important in the middle and lower atmosphere, due to its partially ionized atmosphere. The effects of charged particles on the neutral atmospheric dynamics are often parameterized by ion drag in the momentum equations and Joule heating in the energy equation. Presented in this paper are a set of more accurate parameterizations for the ion drag and Joule heating for the neutral atmosphere that are functions of the difference between bulk ion velocity and neutral wind. The parameterized expressions also depend on the magnetic field, the Pedersen and Hall conductivities, and the ratio of the ion cyclotron frequency to the ion-neutral collision frequency. The formal relationship between the electromagnetic energy, atmospheric kinetic energy, and Joule heating is illustrated through the conversion terms between these three types of energy. It is shown that there will always be an accompanying conversion of kinetic energy into Joule heating when electromagnetic energy is generated through the dynamo mechanism of the atmospheric neutral wind. Likewise, electromagnetic energy cannot be fully converted into kinetic energy without producing Joule heating in the thermosphere.
Ishizuka, Ryosuke; Matubayasi, Nobuyuki
2016-02-09
A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields.
Energy Technology Data Exchange (ETDEWEB)
Ouyang, Bing, E-mail: ouyangbing.zj@foxmail.com; Xue, Jia-Dan, E-mail: jenniexue@126.com; Zheng, Xuming, E-mail: zhengxuming126@126.com, E-mail: zxm@zstu.edu.cn, E-mail: fangwh@dnu.edu.cn [Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018 (China); Fang, Wei-Hai, E-mail: zxm@zstu.edu.cn, E-mail: fangwh@dnu.edu.cn, E-mail: fangwh@dnu.edu.cn [Department of Chemistry, Beijing Normal University, Beijing 100875 (China)
2014-05-21
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S{sub 2}(A′), S{sub 6}(A′), and S{sub 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{sub 2}(A′), S{sub 6}(A′), and S{sub 7}(A′) excited states were very different. The conical intersection point CI(S{sub 2}/S{sub 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{sub 2}(A′) state: the radiative S{sub 2,min} → S{sub 0} transition and the nonradiative S{sub 2} → S{sub 1} internal conversion via CI(S{sub 2}/S{sub 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{sub 1}/T{sub 1}) in the excited state decay dynamics of PITC is evaluated.
Ouyang, Bing; Xue, Jia-Dan; Zheng, Xuming; Fang, Wei-Hai
2014-05-21
The excited state structural dynamics of phenyl isothiocyanate (PITC) after excitation to the light absorbing S2(A'), S6(A'), and S7(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 S2(A'), S6(A'), and S7(A') excited states were very different. The conical intersection point CI(S2/S1) 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 S2(A') state: the radiative S(2,min) → S0 transition and the nonradiative S2 → S1 internal conversion via CI(S2/S1). 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(S1/T1) in the excited state decay dynamics of PITC is evaluated.
Robin, C.; Pillet, N.; Dupuis, M.; Le Bloas, J.; Peña Arteaga, D.; Berger, J.-F.
2017-04-01
Background: The variational multiparticle-multihole configuration mixing approach to nuclei has been proposed about a decade ago. While the first applications followed rapidly, the implementation of the full formalism of this method has only been recently completed and applied in C. Robin, N. Pillet, D. Peña Arteaga, and J.-F. Berger, [Phys. Rev. C 93, 024302 (2016)], 10.1103/PhysRevC.93.024302 to 12C as a test-case. Purpose: The main objective of the present paper is to carry on the study that was initiated in that reference, in order to put the variational multiparticle-multihole configuration mixing method to more stringent tests. To that aim we perform a systematic study of even-even s d -shell nuclei. Method: The wave function of these nuclei is taken as a configuration mixing built on orbitals of the s d -shell, and both the mixing coefficients of the nuclear state and the single-particle wave functions are determined consistently from the same variational principle. As in the previous works, the calculations are done using the D1S Gogny force. Results: Various ground-state properties are analyzed. In particular, the correlation content and composition of the wave function as well as the single-particle orbitals and energies are examined. Binding energies and charge radii are also calculated and compared to experiment. The description of the first excited state is also examined and the corresponding transition densities are used as input for the calculation of reaction processes such as inelastic electron and proton scattering. Special attention is paid to the effect of the optimization of the single-particle states consistently with the correlations of the system. Conclusions: The variational multiparticle-multihole configuration mixing approach is systematically applied to the description of even-even s d -shell nuclei. Globally, the results are satisfying and encouraging. In particular, charge radii and excitation energies are nicely reproduced. However
Self-consistent structure of metallic hydrogen
Straus, D. M.; Ashcroft, N. W.
1977-01-01
A calculation is presented of the total energy of metallic hydrogen for a family of face-centered tetragonal lattices carried out within the self-consistent phonon approximation. The energy of proton motion is large and proper inclusion of proton dynamics alters the structural dependence of the total energy, causing isotropic lattices to become favored. For the dynamic lattice the structural dependence of terms of third and higher order in the electron-proton interaction is greatly reduced from static lattice equivalents.
Self-consistent triaxial models
Sanders, Jason L
2015-01-01
We present self-consistent triaxial stellar systems that have analytic distribution functions (DFs) expressed in terms of the actions. These provide triaxial density profiles with cores or cusps at the centre. They are the first self-consistent triaxial models with analytic DFs suitable for modelling giant ellipticals and dark haloes. Specifically, we study triaxial models that reproduce the Hernquist profile from Williams & Evans (2015), as well as flattened isochrones of the form proposed by Binney (2014). We explore the kinematics and orbital structure of these models in some detail. The models typically become more radially anisotropic on moving outwards, have velocity ellipsoids aligned in Cartesian coordinates in the centre and aligned in spherical polar coordinates in the outer parts. In projection, the ellipticity of the isophotes and the position angle of the major axis of our models generally changes with radius. So, a natural application is to elliptical galaxies that exhibit isophote twisting....
DEFF Research Database (Denmark)
Miyagi, Haruhide; Madsen, Lars Bojer
We have developed a new theoretical framework for time-dependent many-electron problems named time-dependent restricted-active-space self-consistent field (TD-RASSCF) theory. The theory generalizes the multicongurational time-dependent Hartree-Fock (MCTDHF) theory by truncating the expansion...
Self-consistency in Capital Markets
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.
A self-consistent spin-diffusion model for micromagnetics
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.
Self-consistent dynamics of wall slip
Dubbeldam, J.L.A.; Molenaar, J.
2003-01-01
A simple molecular model is studied to explain wall slip in a polymer melt. We consider a tube model for tethered chains in which the most important relaxation mechanisms: convective constraint release and chain stretching (retraction), are incorporated. Furthermore, we take the interactions between
Self-Consistent Asset Pricing Models
Malevergne, Y
2006-01-01
We discuss the foundations of factor or regression models in the light of the self-consistency condition that the market portfolio (and more generally the risk factors) is (are) constituted of the assets whose returns it is (they are) supposed to explain. As already reported in several articles, self-consistency implies correlations between the return disturbances. As a consequence, the alpha's and beta's of the factor model are unobservable. Self-consistency leads to renormalized beta's with zero effective alpha's, which are observable with standard OLS regressions. Analytical derivations and numerical simulations show that, for arbitrary choices of the proxy which are different from the true market portfolio, a modified linear regression holds with a non-zero value $\\alpha_i$ at the origin between an asset $i$'s return and the proxy's return. Self-consistency also introduces ``orthogonality'' and ``normality'' conditions linking the beta's, alpha's (as well as the residuals) and the weights of the proxy por...
Quasiparticle self-consistent GW theory.
van Schilfgaarde, M; Kotani, Takao; Faleev, S
2006-06-09
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent approximation. It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart from some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.
Self-Consistent Ring Current/Electromagnetic Ion Cyclotron Waves Modeling
Khazanov, G. V.; Gamayunov, K. V.; Gallagher, D. L.
2006-01-01
The self-consistent treatment of the RC ion dynamics and EMIC waves, which are thought to exert important influences on the ion dynamical evolution, is an important missing element in our understanding of the storm-and recovery-time ring current evolution. For example, the EMlC waves cause the RC decay on a time scale of about one hour or less during the main phase of storms. The oblique EMIC waves damp due to Landau resonance with the thermal plasmaspheric electrons, and subsequent transport of the dissipating wave energy into the ionosphere below causes an ionosphere temperature enhancement. Under certain conditions, relativistic electrons, with energies 21 MeV, can be removed from the outer radiation belt by EMIC wave scattering during a magnetic storm. That is why the modeling of EMIC waves is critical and timely issue in magnetospheric physics. This study will generalize the self-consistent theoretical description of RC ions and EMIC waves that has been developed by Khazanov et al. [2002, 2003] and include the heavy ions and propagation effects of EMIC waves in the global dynamic of self-consistent RC - EMIC waves coupling. The results of our newly developed model that will be presented at the meeting, focusing mainly on the dynamic of EMIC waves and comparison of these results with the previous global RC modeling studies devoted to EMIC waves formation. We also discuss RC ion precipitations and wave induced thermal electron fluxes into the ionosphere.
A self-consistent Maltsev pulse model
Buneman, O.
1985-04-01
A self-consistent model for an electron pulse propagating through a plasma is presented. In this model, the charge imbalance between plasma ions, plasma electrons and pulse electrons creates the travelling potential well in which the pulse electrons are trapped.
Self-consistent Green's function approaches
Barbieri, Carlo
2016-01-01
We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling approaches discussed in chapters~8 and ~10. However, here we aim directly at a global view of the many-fermion structure. We derive the working equations for calculating many-body propagators, using both the Algebraic Diagrammatic Construction technique and the self-consistent formalism at finite temperature. Their implementation is discussed, as well as the the inclusion of three-nucleon interactions. The self-consistency feature is essential to guarantee thermodynamic consistency. The paring and neutron matter models introduced in previous chapters are solved and compared with the other methods in this book.
Self-consistent model of fermions
Yershov, V N
2002-01-01
We discuss a composite model of fermions based on three-flavoured preons. We show that the opposite character of the Coulomb and strong interactions between these preons lead to formation of complex structures reproducing three generations of quarks and leptons with all their quantum numbers and masses. The model is self-consistent (it doesn't use input parameters). Nevertheless, the masses of the generated structures match the experimental values.
Self-consistent chaotic transport in a high-dimensional mean-field Hamiltonian map model
Martínez-del-Río, D; Olvera, A; Calleja, R
2016-01-01
Self-consistent chaotic transport is studied in a Hamiltonian mean-field model. The model provides a simplified description of transport in marginally stable systems including vorticity mixing in strong shear flows and electron dynamics in plasmas. Self-consistency is incorporated through a mean-field that couples all the degrees-of-freedom. The model is formulated as a large set of $N$ coupled standard-like area-preserving twist maps in which the amplitude and phase of the perturbation, rather than being constant like in the standard map, are dynamical variables. Of particular interest is the study of the impact of periodic orbits on the chaotic transport and coherent structures. Numerical simulations show that self-consistency leads to the formation of a coherent macro-particle trapped around the elliptic fixed point of the system that appears together with an asymptotic periodic behavior of the mean field. To model this asymptotic state, we introduced a non-autonomous map that allows a detailed study of th...
Institute of Scientific and Technical Information of China (English)
全军; T. C. Au Yeung; 邵乐喜
2011-01-01
基于介观体系电子动态输运的自洽理论,讨论了介观结构的动态电导.作为该理论的应用,采用一介观相干平行板电容器模型来进行研究.结果表明：体系的动态电导与外场频率和体系费米能有关,为一复数且有有限虚部.当外场频率较小时,动态电导随费米能的变化所呈现的特性和直流情形非常相似,但是随着外场频率的增加,两者差异就变得非常明显,体系动态电导随外场频率的变化呈现一些峰值结构.在给定体系费米能时,动态电导随着外场频率的变化而产生振荡,并且出现了负的电导虚部,电导虚部的正负表明了体系的电容特性和电感特性.%According to the self-consistent electronic dynamic transport theory of mesoscopic system,we present the dynamic conductance of mesoscopic structure.As an application of this theory,we employ a coherent mesoscopic parallel-plate capacitor model in the present study.The results show that the dynamic conductance of system depends on the frequency of external field and Fermi energy of system,and is a complex with a finite imaginary part.For a smaller frequency,the conductance shows a similar feature to dc case,but with the increase of the frequency of external fields,substantial deviations between dc case and ac case are observed,the dynamic conductance of system presents a peak structure with Fermi energy varying.For a given Fermi energy,the dynamic conductance is oscillatory with frequency varying,moreover some negative imaginary parts of conductance are observed.The negative imaginary part implies the capacitive behavior,and positive imaginary part refers to the inductive behavior.
Hilairet, Nadège; Tomé, Carlos; Wang, Huamiao; Merkel, Sébastien; Wang, Yanbin; Gasc, Julien; Feng, Shi; Nishiyama, Norimasa
2016-04-01
As the largest rocky layer in the Earth, the lower mantle plays a critical role in controlling convective patterns in our planet. Current mineralogical models suggest that the lower mantle is dominated by (Mg,Fe)SiO3 perovskite (SiPv; about 70 - 90% in volume fraction) and (Mg,Fe)O ferropericlase (Fp). Knowledge of rheological properties and textures of the major constituent minerals is critical in understanding dynamic processes of the deep Earth, and relating seismic observations to mineralogy. While individual properties of these phases have been studied, fewer informations on polyphase aggregates are available. Fundamental understanding about the stress-strain interactions among the phases and their effect on the bulk rheology still remains to be properly addressed. We examine stress/strain partitioning and rheological properties of a two-phase polycrystal CaGeO3 perovskite (GePv) and MgO, deformed in the D-DIA at controlled speed ~1 - 3×10-5 s-1 at high pressures and temperatures (between 3 to 10 GPa and 300 to 1200 K), with bulk axial strains up to ~30%. We use Elasto-Visco Plastic Self-Consistent modeling (EVPSC) to reproduce lattice strains and textures measured in-situ with synchrotron X-ray diffraction. We compare the results to those on an identical deformation experiment with a single phase (GePv) polycrystal. We will discuss stress distributions between the two phases in the composite, texture developments, relationships with active slip systems, and finally the implications for rheological and seismic properties of the lower mantle.
Elizondo-Aguilera, L F; Zubieta Rico, P F; Ruiz-Estrada, H; Alarcón-Waess, O
2014-11-01
A self-consistent generalized Langevin-equation theory is proposed to describe the self- and collective dynamics of a liquid of linear Brownian particles. The equations of motion for the spherical harmonics projections of the collective and self-intermediate-scattering functions, F_{lm,lm}(k,t) and F_{lm,lm}^{S}(k,t), are derived as a contraction of the description involving the stochastic equations of the corresponding tensorial one-particle density n_{lm}(k,t) and the translational (α=T) and rotational (α=R) current densities j_{lm}^{α}(k,t). Similar to the spherical case, these dynamic equations require as an external input the equilibrium structural properties of the system contained in the projections of the static structure factor, denoted by S_{lm,lm}(k). Complementing these exact equations with simple (Vineyard-like) approximate relations for the collective and the self-memory functions we propose a closed self-consistent set of equations for the dynamic properties involved. In the long-time asymptotic limit, these equations become the so-called bifurcation equations, whose solutions (the nonergodicity parameters) can be written, extending the spherical case, in terms of one translational and one orientational scalar dynamic order parameter, γ_{T} and γ_{R}, which characterize the possible dynamical arrest transitions of the system. As a concrete illustrative application of this theory we determine the dynamic arrest diagram of the dipolar hard-sphere fluid. In qualitative agreement with mode coupling theory, the present self-consistent equations also predict three different regions in the state space spanned by the macroscopic control parameters η (volume fraction) and T* (scaled temperature): a region of fully ergodic states, a region of mixed states, in which the translational degrees of freedom become arrested while the orientational degrees of freedom remain ergodic, and a region of fully nonergodic states.
A detailed self-consistent vertical Milky Way disc model
Directory of Open Access Journals (Sweden)
Gao S.
2012-02-01
Full Text Available We present a self-consistent vertical disc model of thin and thick disc in the solar vicinity. The model is optimized to fit the local kinematics of main sequence stars by varying the star formation history and the dynamical heating function. The star formation history and the dynamical heating function are not uniquely determined by the local kinematics alone. For four different pairs of input functions we calculate star count predictions at high galactic latitude as a function of colour. The comparison with North Galactic Pole data of SDSS/SEGUE leads to significant constraints of the local star formation history.
Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
Mehl, M J; Stokes, H T
1996-01-01
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model
Mehl, M. J.; Boyer, L. L.; Stokes, H. T.
1996-01-01
This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.
Self-consistent generalized Langevin equation for colloidal mixtures.
Chávez-Rojo, Marco Antonio; Medina-Noyola, Magdaleno
2005-09-01
A self-consistent theory of collective and tracer diffusion in colloidal mixtures is presented. This theory is based on exact results for the partial intermediate scattering functions derived within the framework of the generalized Langevin equation formalism, plus a number of conceptually simple and sensible approximations. The first of these consists of a Vineyard-like approximation between collective and tracer diffusion, which writes the collective dynamics in terms of the memory function related to tracer diffusion. The second consists of interpolating this only unknown memory function between its two exact limits at small and large wave vectors; for this, a phenomenologically determined, but not arbitrary, interpolating function is introduced: a Lorentzian with its inflection point located at the first minimum of the partial static structure factor. The small wave-vector exact limit involves a time-dependent friction function, for which we take a general approximate result, previously derived within the generalized Langevin equation formalism. This general result expresses the time-dependent friction function in terms of the partial intermediate scattering functions, thus closing the system of equations into a fully self-consistent scheme. This extends to mixtures a recently proposed self-consistent theory developed for monodisperse suspensions [Yeomans-Reyna and Medina-Noyola, Phys. Rev. E 64, 066114 (2001)]. As an illustration of its quantitative accuracy, its application to a simple model of a binary dispersion in the absence of hydrodynamic interactions is reported.
Self-consistent description of graphene quantum amplifier
Lozovik, Yu. E.; Nechepurenko, I. A.; Andrianov, E. S.; Dorofeenko, A. V.; Pukhov, A. A.; Chtchelkatchev, N. M.
2016-07-01
The development of active and passive plasmonic devices is challenging due to the high level of dissipation in normal metals. One possible solution to this problem is using alternative materials. Graphene is a good candidate for plasmonics in the near-infrared region. In this paper, we develop a quantum theory of a graphene plasmon generator. We account for quantum correlations and dissipation effects, thus we are able to describe such regimes of a quantum plasmonic amplifier as a surface plasmon emitting diode and a surface plasmon amplifier using stimulated radiation emission. Switching between these generation types is possible in situ with a variance of the graphene Fermi level. We provide explicit expressions for dissipation and interaction constants through material parameters, and we identify the generation spectrum and the second-order correlation function, which predicts the laser statistics.
Large-Scale Self-Consistent Nuclear Mass Calculations
Stoitsov, M V; Dobaczewski, J; Nazarewicz, W
2006-01-01
The program of systematic large-scale self-consistent nuclear mass calculations that is based on the nuclear density functional theory represents a rich scientific agenda that is closely aligned with the main research directions in modern nuclear structure and astrophysics, especially the radioactive nuclear beam physics. The quest for the microscopic understanding of the phenomenon of nuclear binding represents, in fact, a number of fundamental and crucial questions of the quantum many-body problem, including the proper treatment of correlations and dynamics in the presence of symmetry breaking. Recent advances and open problems in the field of nuclear mass calculations are presented and discussed.
Hydrodynamic self-consistent field theory for inhomogeneous polymer melts.
Hall, David M; Lookman, Turab; Fredrickson, Glenn H; Banerjee, Sanjoy
2006-09-15
We introduce a mesoscale technique for simulating the structure and rheology of block-copolymer melts and blends in hydrodynamic flows. The technique couples dynamic self-consistent field theory with continuum hydrodynamics and flow penalization to simulate polymeric fluid flows in channels of arbitrary geometry. We demonstrate the method by studying phase separation of an ABC triblock copolymer melt in a submicron channel with neutral wall wetting conditions. We find that surface wetting effects and shear effects compete, producing wall-perpendicular lamellae in the absence of flow and wall-parallel lamellae in cases where the shear rate exceeds some critical Weissenberg number.
Self consistent tight binding model for dissociable water
Lin, You; Wynveen, Aaron; Halley, J. W.; Curtiss, L. A.; Redfern, P. C.
2012-05-01
We report results of development of a self consistent tight binding model for water. The model explicitly describes the electrons of the liquid self consistently, allows dissociation of the water and permits fast direct dynamics molecular dynamics calculations of the fluid properties. It is parameterized by fitting to first principles calculations on water monomers, dimers, and trimers. We report calculated radial distribution functions of the bulk liquid, a phase diagram and structure of solvated protons within the model as well as ac conductivity of a system of 96 water molecules of which one is dissociated. Structural properties and the phase diagram are in good agreement with experiment and first principles calculations. The estimated DC conductivity of a computational sample containing a dissociated water molecule was an order of magnitude larger than that reported from experiment though the calculated ratio of proton to hydroxyl contributions to the conductivity is very close to the experimental value. The conductivity results suggest a Grotthuss-like mechanism for the proton component of the conductivity.
Self-consistent kinetic lattice Monte Carlo
Energy Technology Data Exchange (ETDEWEB)
Horsfield, A.; Dunham, S.; Fujitani, Hideaki
1999-07-01
The authors present a brief description of a formalism for modeling point defect diffusion in crystalline systems using a Monte Carlo technique. The main approximations required to construct a practical scheme are briefly discussed, with special emphasis on the proper treatment of charged dopants and defects. This is followed by tight binding calculations of the diffusion barrier heights for charged vacancies. Finally, an application of the kinetic lattice Monte Carlo method to vacancy diffusion is presented.
Causal, Self-consistent Field Quantum Mass-Spacetimes
Scofield, Dillon
2017-01-01
An ab initio self-consistent field (SCF) description of the causal, current conserving, evolution of quantum mass-spacetime (QMST) manifolds is presented. The properties of QMSTs are shown to follow from the properties of their homogeneous, isotropic, affine tangent spaces as characterized by the Poincaré group. QMSTs with C l (4,C) Clifford algebra structure and tangent spaces are shown to be compatible with the Standard Model of elementary particle interactions. These QMSTs include the proton-electron-neutrino-neutron excitation system. Expressions for conserved Noether currents, stress-energies, and angular-momenta are shown to be corollaries of the theory. Methods to compute the quantum geometry of few-body QMSTs are discussed.
Self-consistent treatment of v-groove quantum wire band structure in no parabolic approximation
Directory of Open Access Journals (Sweden)
Crnjanski Jasna V.
2004-01-01
Full Text Available The self-consistent no parabolic calculation of a V-groove-quantum-wire (VQWR band structure is presented. A comparison with the parabolic flat-band model of VQWR shows that both, the self-consistency and the nonparabolicity shift sub band edges, in some cases even in the opposite directions. These shifts indicate that for an accurate description of inter sub band absorption, both effects have to be taken into the account.
KdV Equation with Self-consistent Sources in Non-uniform Media
Institute of Scientific and Technical Information of China (English)
HAO Hong-Hai; WANG Guang-Sheng; ZHANG Da-Jun
2009-01-01
Two non-isospectral KdV equations with self-consistent sources are derived. Gauge transformation between the first non-isospectral KdV equation with self-consistent sources (corresponding to λt=-2aλ) and its isospectral counterpart is given, from which exact solutions for the first non-isospectral KdV equation with self-consistent sources is easily listed. Besides, the soliton solutions for the two equations are obtained by means of Hirota's method and Wronskian technique, respectively. Meanwhile, the dynamical properties for these solutions are investigated.
Energy Technology Data Exchange (ETDEWEB)
Nishimura, Yoshifumi [Department of Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602 (Japan); Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Lee, Yuan-Pern [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan (China); Institute of Atomic and Molecular Sciences, Academia Sinica, P.O. Box 23-166, Taipei 10617, Taiwan (China); Irle, Stephan [Department of Chemistry, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602 (Japan); Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8602 (Japan); Witek, Henryk A., E-mail: hwitek@mail.nctu.edu.tw [Department of Applied Chemistry and Institute of Molecular Science, National Chiao Tung University, 1001 Ta-Hsueh Road, Hsinchu 30010, Taiwan (China)
2014-09-07
Vibrational infrared (IR) spectra of gas-phase O–H⋅⋅⋅O methanol clusters up to pentamer are simulated using self-consistent-charge density functional tight-binding method using two distinct methodologies: standard normal mode analysis and Fourier transform of the dipole time-correlation function. The twofold simulations aim at the direct critical assignment of the C–H stretching region of the recently recorded experimental spectra [H.-L. Han, C. Camacho, H. A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011)]. Both approaches confirm the previous assignment (ibid.) of the C–H stretching bands based on the B3LYP/ANO1 harmonic frequencies, showing that ν{sub 3}, ν{sub 9}, and ν{sub 2} C–H stretching modes of the proton-accepting (PA) and proton-donating (PD) methanol monomers experience only small splittings upon the cluster formation. This finding is in sharp discord with the assignment based on anharmonic B3LYP/VPT2/ANO1 vibrational frequencies (ibid.), suggesting that some procedural faults, likely related to the breakdown of the perturbational vibrational treatment, led the anharmonic calculations astray. The IR spectra based on the Fourier transform of the dipole time-correlation function include new, previously unaccounted for physical factors such as non-zero temperature of the system and large amplitude motions of the clusters. The elevation of temperature results in a considerable non-homogeneous broadening of the observed IR signals, while the presence of large-amplitude motions (methyl group rotations and PA-PD flipping), somewhat surprisingly, does not introduce any new features in the spectrum.
Integrable Heisenberg Ferromagnet Equations with self-consistent potentials
Zhunussova, Zh Kh; Tungushbaeva, D I; Mamyrbekova, G K; Nugmanova, G N; Myrzakulov, R
2013-01-01
In this paper, we consider some integrable Heisenberg Ferromagnet Equations with self-consistent potentials. We study their Lax representations. In particular we give their equivalent counterparts which are nonlinear Schr\\"odinger type equations. We present the integrable reductions of the Heisenberg Ferromagnet Equations with self-consistent potentials. These integrable Heisenberg Ferromagnet Equations with self-consistent potentials describe nonlinear waves in ferromagnets with magnetic fields.
A Dynamic Service Description for Mobile Environments
Verma, Rohit; Srivastava, Abhishek
2016-01-01
With the increasing processing capability of mobile platforms and advancements in Internet of Things, modern mobile devices have shown a favorable prospect for on-the-go service provisioning. However, there is much to be done to realize this. A detailed, dynamic, and lightweight service description is an important requirement for automatic and efficient discovery, selection, and subsequent provisioning of services over mobile devices. Traditional approaches for service description are usually...
Self-consistent GW calculations for semiconductors and insulators
Shishkin, M.; Kresse, G.
2007-06-01
We present GW calculations for small and large gap systems comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors (PbS, PbSe, and PbTe), insulators (C, BN, MgO, and LiF), and noble gas solids (Ar and Ne). It is shown that the G0W0 approximation always yields too small band gaps. To improve agreement with experiment, the eigenvalues in the Green’s function G (GW0) and in the Green’s function and the dielectric matrix (GW) are updated until self-consistency is reached. The first approximation leads to excellent agreement with experiment, whereas an update of the eigenvalues in G and W gives too large band gaps for virtually all materials. From a pragmatic point of view, the GW0 approximation thus seems to be an accurate and still reasonably fast method for predicting quasiparticle energies in simple sp -bonded systems. We furthermore observe that the band gaps in materials with shallow d states (GaAs, GaN, and ZnO) are systematically underestimated. We propose that an inaccurate description of the static dielectric properties of these materials is responsible for the underestimation of the band gaps in GW0 , which is itself a result of the incomplete cancellation of the Hartree self-energy within the d shell by local or gradient corrected density functionals.
Configuration of Self-consistent Flows in a Hole Structure
Hasegawa, Hiroki; Ishiguro, Seiji
2016-10-01
Self-consistent particle flows in a hole structure have been studied with a three dimensional electrostatic plasma particle simulation code. In our previous study, we investigated kinetic effects on plasma blob dynamics with the particle simulation code. In this study, we have improved the code in order to investigate the hole propagation dynamics. Here, the hole is the intermittent filamentary structure along the magnetic field line in peripheral plasmas of fusion magnetic confinement devices and the plasma density in the hole is lower than that of background plasma. In the simulation, a hole structure is initially set as a cylindrical form elongated between both end plates and propagates in the grad-B direction. The simulation confirms that a spiral current system is formed in a hole structure. Further, the investigation into the effect of impurities on the flow configuration will be reported. Supported by NIFS Collaboration Research programs (NIFS15KNSS058, NIFS14KNXN279, NIFS15KNTS039, NIFS15KNTS040, and NIFS16KNTT038).
Pranger, C. C.; Le Pourhiet, L.; May, D.; van Dinther, Y.; Gerya, T.
2016-12-01
Subduction zones evolve over millions of years. The state of stress, the distribution of materials, and the strength and structure of the interface between the two plates is intricately tied to a host of time-dependent physical processes, such as damage, friction, (nonlinear) viscous relaxation, and fluid migration. In addition, the subduction interface has a complex three-dimensional geometry that evolves with time and can adjust in response to a changing stress environment or in response to impinging topographical features, and can even branch off as a splay fault. All in all, the behaviour of (large) earthquakes at the millisecond to minute timescale is heavily dependent on the pattern of stress accumulation during the 100 year inter-seismic period, the events occurring on or near the interface in the past thousands of years, as well as the extended geological history of the region. We address the aforementioned modeling requirements by developing a self-consistent 3D staggered grid finite difference continuum description of motion, thermal advection-diffusion, and poro-visco-elastic two-phase flow. Faults are modelled as plastic shear bands that can develop and evolve in response to a changing stress environment without having a prescribed geometry. They obey a Mohr-Coulomb or Drucker-Prager yield criterion and a rate-and-state friction law. For a sound treatment of plasticity, we borrow elements from mechanical engineering, and extend these with high-quality nonlinear iteration schemes and adaptive time-stepping to resolve the rupture process at all time scales. We will present these techniques together with proof-of-concept examples of self-consistently developing seismic cycles in 2D and 3D, including phases of stress accumulation, fault nucleation, dynamic rupture, and healing.
A self-consistent theory of collective alpha particle losses induced by Alfvenic turbulence
Energy Technology Data Exchange (ETDEWEB)
Biglari, H. (Princeton Univ., NJ (United States). Plasma Physics Lab.); Diamond, P.H. (California Univ., San Diego, La Jolla, CA (United States). Dept. of Physics)
1992-01-01
The nonlinear dynamics of kinetic Alfven waves, resonantly excited by energetic ions/alpha particles, is investigated. It is shown that {alpha}-particles govern both linear instability and nonlinear saturation dynamics, while the background MHD turbulence results only in a nonlinear real frequency shift. The most efficient saturation mechanism is found to be self-induced profile modification. Expressions for the fluctuation amplitudes and the {alpha}-particle radial flux are self-consistently derived. The work represents the first self-consistent, turbulent treatment of collective {alpha}-particle losses by Alfvenic fluctuations.
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...
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 with the ......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...
A Symplectic Multi-Particle Tracking Model for Self-Consistent Space-Charge Simulation
Qiang, Ji
2016-01-01
Symplectic tracking is important in accelerator beam dynamics simulation. So far, to the best of our knowledge, there is no self-consistent symplectic space-charge tracking model available in the accelerator community. In this paper, we present a two-dimensional and a three-dimensional symplectic multi-particle spectral model for space-charge tracking simulation. This model includes both the effect from external fields and the effect of self-consistent space-charge fields using a split-operator method. Such a model preserves the phase space structure and shows much less numerical emittance growth than the particle-in-cell model in the illustrative examples.
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.
Dynamic description logic model for data integration
Institute of Scientific and Technical Information of China (English)
Guoshun HAO; Shilong MA; Yuefei SUI; Jianghua LV
2008-01-01
Data integration is the issue of retrieving and combining data residing at distributed and heterogeneous sources,and of providing users with transparent access without being aware of the details of the sources.Data integration is a very important issue because it deals with data infrastructure issues of coordinated computing systems.Despite its importance,the following key challenges make data integration one of the longest standing problems around:1) how to solve the system heterogeneity;2) how to build a global model;3) how to process queries automatically and correctly;and 4) how to solve semantic heterogeneity. This paper presents an extended dynamic description logic language to describe systems with dynamic actions.By this language,a-universal and unified model for relational database systems and a model for data integration are presented.This paper presents a universal and unified description logic model for relational databases.The model is universal because any relational database system can be automatically transformed to the model;it is unified because it integrates three essential components of relational databases together:description logic knowledge bases modeling the relational data,atomic modalities modeling the atomic relational operations,and combined modalities modeling the combined relational operations-queries. Furthermore,a description logic model for data integration is proposed which contains four layers of ontologies.Based on the model,a solution for each key challenge is proposed:a universal model eliminates system heterogeneity;a novel global model including three ontologies is proposed with some important benefits;a query process mechanism is provided by which user queries can be decomposed to queries over the sources;and for solving the semantic heterogeneity,this paper provides a framework under which semantic relations can be expressed and inferred. In summary,this paper presents a dynamic knowledge base framework by an extended
How important is self-consistency for the dDsC density dependent dispersion correction?
Energy Technology Data Exchange (ETDEWEB)
Brémond, Éric; Corminboeuf, Clémence, E-mail: clemence.corminboeuf@epfl.ch [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Golubev, Nikolay [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Steinmann, Stephan N., E-mail: sns25@duke.edu [Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland); Department of Chemistry, Duke University, Durham, North Carolina 27708 (United States)
2014-05-14
The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term summed over all atom pairs to standard density functional approximations. These corrections were originally based on atom pairwise parameters and, hence, had a strong touch of empiricism. To overcome such limitations, we recently proposed a robust system-dependent dispersion correction, dDsC, that is computed from the electron density and that provides a balanced description of both weak inter- and intramolecular interactions. From the theoretical point of view and for the sake of increasing reliability, we here verify if the self-consistent implementation of dDsC impacts ground-state properties such as interaction energies, electron density, dipole moments, geometries, and harmonic frequencies. In addition, we investigate the suitability of the a posteriori scheme for molecular dynamics simulations, for which the analysis of the energy conservation constitutes a challenging tests. Our study demonstrates that the post-SCF approach in an excellent approximation.
Self-Consistence of Semi-Classical Gravity
Suen, W M
1992-01-01
Simon argued that the semi-classical theory of gravity, unless with some of its solutions excluded, is unacceptable for reasons of both self-consistency and experiment, and that it has to be replaced by a constrained semi-classical theory. We examined whether the evidence is conclusive.
SOCIAL COMPARISON, SELF-CONSISTENCY AND THE PRESENTATION OF SELF.
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…
Fully self-consistent GW calculations for molecules
DEFF Research Database (Denmark)
Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer
2010-01-01
We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...
Efficient self-consistent quantum transport simulator for quantum devices
Energy Technology Data Exchange (ETDEWEB)
Gao, X., E-mail: xngao@sandia.gov; Mamaluy, D.; Nielsen, E.; Young, R. W.; Lilly, M. P.; Bishop, N. C.; Carroll, M. S.; Muller, R. P. [Sandia National Laboratories, 1515 Eubank SE, Albuquerque, New Mexico 87123 (United States); Shirkhorshidian, A. [Sandia National Laboratories, 1515 Eubank SE, Albuquerque, New Mexico 87123 (United States); University of New Mexico, Albuquerque, New Mexico 87131 (United States)
2014-04-07
We present a self-consistent one-dimensional (1D) quantum transport simulator based on the Contact Block Reduction (CBR) method, aiming for very fast and robust transport simulation of 1D quantum devices. Applying the general CBR approach to 1D open systems results in a set of very simple equations that are derived and given in detail for the first time. The charge self-consistency of the coupled CBR-Poisson equations is achieved by using the predictor-corrector iteration scheme with the optional Anderson acceleration. In addition, we introduce a new way to convert an equilibrium electrostatic barrier potential calculated from an external simulator to an effective doping profile, which is then used by the CBR-Poisson code for transport simulation of the barrier under non-zero biases. The code has been applied to simulate the quantum transport in a double barrier structure and across a tunnel barrier in a silicon double quantum dot. Extremely fast self-consistent 1D simulations of the differential conductance across a tunnel barrier in the quantum dot show better qualitative agreement with experiment than non-self-consistent simulations.
The Self-Consistency Model of Subjective Confidence
Koriat, Asher
2012-01-01
How do people monitor the correctness of their answers? A self-consistency model is proposed for the process underlying confidence judgments and their accuracy. In answering a 2-alternative question, participants are assumed to retrieve a sample of representations of the question and base their confidence on the consistency with which the chosen…
Stochastic description of quantum Brownian dynamics
Yan, Yun-An; Shao, Jiushu
2016-08-01
such as the dynamical description of quantum phase transition (local- ization) and the numerical stability of the trace-conserving, nonlinear stochastic Liouville equation are outlined.
Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation
DEFF Research Database (Denmark)
Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans
1995-01-01
We present multiconfigurational self-consistent reaction field theory and implementation for solvent effects on a solute molecular system that is not in equilibrium with the outer solvent. The approach incorporates two different polarization vectors for studying the influence of the solvent...... states influenced by the two types of polarization vectors. The general treatment of the correlation problem through the use of complete and restricted active space methodologies makes the present multiconfigurational self-consistent reaction field approach general in that it can handle any type of state......, open-shell, excited, and transition states. We demonstrate the theory by computing solvatochromatic shifts in optical/UV spectra of some small molecules and electron ionization and electron detachment energies of the benzene molecule. It is shown that the dependency of the solvent induced affinity...
Stochastic multi-configurational self-consistent field theory
Thomas, Robert E; Alavi, Ali; Booth, George H
2015-01-01
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given by the number of strongly-correlated orbitals in the molecule, as its cost will grow exponentially with this number. We present a new multi-configurational self-consistent field approach, wherein linear determinant coefficients of a multi-configurational wavefunction are optimized via the stochastic full configuration interaction quantum Monte Carlo technique at greatly reduced computational cost, with non-linear orbital rotation parameters updated variationally based on this sampled wavefunction. This extends this approach to strongly-correlated systems with far larger active spaces than it is possible to treat by conventional means. By comparison with this traditional approach, we demonstrate that the introduction of stochastic noise in both the determinant amplitudes an...
A minimal model of self-consistent partial synchrony
Clusella, Pau; Politi, Antonio; Rosenblum, Michael
2016-09-01
We show that self-consistent partial synchrony in globally coupled oscillatory ensembles is a general phenomenon. We analyze in detail appearance and stability properties of this state in possibly the simplest setup of a biharmonic Kuramoto-Daido phase model as well as demonstrate the effect in limit-cycle relaxational Rayleigh oscillators. Such a regime extends the notion of splay state from a uniform distribution of phases to an oscillating one. Suitable collective observables such as the Kuramoto order parameter allow detecting the presence of an inhomogeneous distribution. The characteristic and most peculiar property of self-consistent partial synchrony is the difference between the frequency of single units and that of the macroscopic field.
Ferrofluids, complex particle dynamics and braid description
Energy Technology Data Exchange (ETDEWEB)
Skjeltorp, A.T. E-mail: arne.skjeltorp@ife.no; Clausen, Sigmund; Helgesen, Geir
2001-05-01
Finely divided magnetic matter is important in many areas of science and technology. A special sub-class of systems are made up of freely moving particles suspended in a carrier liquid where the magnetic interactions play an important role in the actual structure formation and dynamical behaviour. These include ferrofluids, which are colloids of magnetic particles dispersed in carrier fluids, magnetic micro-beads, which are micrometer sized plastic beads loaded with iron oxide, and nonmagnetic particles dispersed in ferrofluids, forming the so-called 'magnetic holes'. How, in a simple and forceful way, is it possible to characterise the dynamics of systems with several moving components like dispersed magnetic particles subjected to external magnetic fields? The methods based on the theory of braids may provide the answer. Braid theory is a sub-field of mathematics known as topology. It involves classifying different ways of tracing curves in space. The topological description of braids thus provides a simple and concise language for describing the dynamics of a system of moving particles as if they perform a complicated dance as they move about one another, and the braid encodes the choreography of this dance.
GW method with the self-consistent Sternheimer equation
2010-01-01
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations, and the noninteracting Green's function is evaluated by solving inhomogeneous linear systems. The frequency-dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the scre...
Two-way self-consistent coupling of HEIDI in SWMF
Ilie, R.; Liemohn, M. W.; Toth, G.
2013-12-01
In this study we present results from the two-way coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model and the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounced averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate an arbitrary magnetic field and, through the coupling with SWMF, it obtains the magnetic field description along with the plasma distribution at the model boundaries from the Block Adaptive Tree Solar Wind Roe Upwind Scheme (BATS-R-US) magnetohydrodynamics (MHD) model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the 3 models, highlighting the roles that the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. The results of the self-consistent coupling between HEIDI, BATSRUS and RIM during disturbed conditions emphasize the importance of a kinetic self-consistent approach to the description of the geospace.
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.
Dynamic information theory and information description of dynamic systems
Institute of Scientific and Technical Information of China (English)
无
2010-01-01
production rate. Thereby, we obtain an expression for the time rate of total information change of a dynamic system, which is equal to the algebraic sum of the formulas for information dissipation rate, information production rate and information inflow rate, and which exhibits a unified information description for the evolution including degradation and self-organizing evolution of dynamic systems.
Self-consistent models of quasi-relaxed rotating stellar systems
Varri, A L
2012-01-01
Two new families of self-consistent axisymmetric truncated equilibrium models for the description of quasi-relaxed rotating stellar systems are presented. The first extends the spherical King models to the case of solid-body rotation. The second is characterized by differential rotation, designed to be rigid in the central regions and to vanish in the outer parts, where the energy truncation becomes effective. The models are constructed by solving the nonlinear Poisson equation for the self-consistent mean-field potential. For rigidly rotating configurations, the solutions are obtained by an asymptotic expansion on the rotation strength parameter. The differentially rotating models are constructed by means of an iterative approach based on a Legendre series expansion of the density and the potential. The two classes of models exhibit complementary properties. The rigidly rotating configurations are flattened toward the equatorial plane, with deviations from spherical symmetry that increase with the distance f...
Symplectic map description of Halley's comet dynamics
Haag, P; Lages, J
2014-01-01
The main features of 1P/Halley chaotic dynamics can be described by a two dimensional symplectic map. Using Mel'nikov integral we semi-analytically determine such a map for 1P/Halley taking into account gravitational interactions from the Sun and the eight planets. We determine the Solar system kick function ie the energy transfer to 1P/Halley along one passage through the Solar system. Our procedure allows to compute for each planet its contribution to the Solar system kick function which appears to be the sum of the Keplerian potential of the planet and of a rotating circular gravitational dipole potential due to the Sun movement around Solar system barycenter. We test the robustness of the symplectic Halley map by directly integrating Newton's equations over $\\sim 2.4\\cdot 10^4$ yr around Y2K and by reconstructing the Solar system kick function. Our results show that the Halley map with fixed parameters gives a reliable description of comet dynamics on time scales of $10^4$ yr while on a larger scales the ...
Self consistent modeling of accretion columns in accretion powered pulsars
Falkner, Sebastian; Schwarm, Fritz-Walter; Wolff, Michael Thomas; Becker, Peter A.; Wilms, Joern
2016-04-01
We combine three physical models to self-consistently derive the observed flux and pulse profiles of neutron stars' accretion columns. From the thermal and bulk Comptonization model by Becker & Wolff (2006) we obtain seed photon continua produced in the dense inner regions of the accretion column. In a thin outer layer these seed continua are imprinted with cyclotron resonant scattering features calculated using Monte Carlo simulations. The observed phase and energy dependent flux corresponding to these emission profiles is then calculated, taking relativistic light bending into account. We present simulated pulse profiles and the predicted dependency of the observable X-ray spectrum as a function of pulse phase.
Mean-field theory and self-consistent dynamo modeling
Energy Technology Data Exchange (ETDEWEB)
Yoshizawa, Akira; Yokoi, Nobumitsu [Tokyo Univ. (Japan). Inst. of Industrial Science; Itoh, Sanae-I [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics; Itoh, Kimitaka [National Inst. for Fusion Science, Toki, Gifu (Japan)
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)
Self-consistent conversion of a viscous fluid to particles
Molnar, Denes; Wolff, Zack
2017-02-01
Comparison of hydrodynamic and "hybrid" hydrodynamics+transport calculations with heavy-ion data inevitably requires the conversion of the fluid to particles. For dissipative fluids the conversion is ambiguous without additional theory input complementing hydrodynamics. We obtain self-consistent shear viscous phase-space corrections from linearized Boltzmann transport theory for a gas of hadrons. These corrections depend on the particle species, and incorporating them in Cooper-Frye freeze-out affects identified particle observables. For example, with additive quark model cross sections, proton elliptic flow is larger than pion elliptic flow at moderately high pT in Au+Au collisions at the BNL Relativistic Heavy Ion Collider. This is in contrast to Cooper-Frye freeze-out with the commonly used "democratic Grad" ansatz that assumes no species dependence. Various analytic and numerical results are also presented for massless and massive two-component mixtures to better elucidate how species dependence arises. For convenient inclusion in pure hydrodynamic and hybrid calculations, Appendix G contains self-consistent viscous corrections for each species both in tabulated and parametrized form.
Tides, Rotation Or Anisotropy? Self-consistent Nonspherical Models For Globular Clusters
Varri, Anna L.; Bertin, G.
2011-01-01
Spherical models of quasi-relaxed stellar systems provide a successful zeroth-order description of globular clusters. Yet, the great progress made in recent years in the acquisition of detailed information of the structure of these stellar systems calls for a renewed effort on the side of modeling. In particular, more general analytical models would allow to address the long-standing issue of the physical origin of the deviations from spherical symmetry of the globular clusters, that now can be properly measured. In fact, it remains to be established which is the cause of the observed flattening, among external tides, internal rotation, and pressure anisotropy. In this paper we focus on the first two physical ingredients. We start by briefly describing a recently studied family of triaxial models that incorporate in a self-consistent way the tidal effects of the host galaxy, as a collisionless analogue of the Roche problem (Varri & Bertin ApJ 2009). We then present two new families of axisymmetric models in which the deviations from spherical symmetry are induced by the presence of internal rotation. The first one is an extension of the well-known family of King models to the case of axisymmetric equilibria flattened by solid-body rotation. The second family is characterized by differential rotation, designed to be rigid in the center and to vanish in the outer parts, where the imposed truncation in phase space becomes effective. For possible application to globular clusters, models of interest should be those, in both families, characterized by low values of the rotation strength parameter and quasi-spherical shape. For general interest in stellar dynamics, we show that, for high values of that parameter, the differentially rotating models may exhibit unexpected morphologies, even with a toroidal core.
KKR-DCA Thermodynamics for Cluster Short-Range Order with Full Charge Self-Consistency
Biava, Dominic A.; Johnson, Duane D.
The Dynamical Cluster Approximation (DCA) implemented in the Korringa-Kohn-Rostoker (KKR) electronic-structure method gives a systematically exact, course-grained theory of the electronic states of substitutionally disordered alloys, including the effects of chemical short-ranged order (SRO). We implement the KKR-DCA within density functional theory (DFT) to calculate directly the charge self-consistent electronic contributions to the alloy grand potential. The KKR-DCA is combined with the chemical entropy from the Cluster Variation Method (CVM), which when minimized predicts the SRO directly. The calculated SRO has been tested in several metallic systems with agreement to measured values. For very large clusters, the KKR-DCA can be sampled, as done within Quantum Monte Carlo, and provides the charge self-consistent thermodynamic grand potential in complex alloys with SRO at finite temperature, at the same level as done for perfect ordered alloys in other electronic-structure methods at zero Kelvin.
Zhang, Rui; Noels, Kimberly A.; Lalonde, Richard N.; Salas, S. J.
2017-01-01
Prior research differentiates dialectical (e.g., East Asian) from non-dialectical cultures (e.g., North American and Latino) and attributes cultural differences in self-concept consistency to naïve dialecticism. In this research, we explored the effects of managing two cultural identities on consistency within the bicultural self-concept via the role of dialectical beliefs. Because the challenge of integrating more than one culture within the self is common to biculturals of various heritage backgrounds, the effects of bicultural identity integration should not depend on whether the heritage culture is dialectical or not. In four studies across diverse groups of bicultural Canadians, we showed that having an integrated bicultural identity was associated with being more consistent across roles (Studies 1–3) and making less ambiguous self-evaluations (Study 4). Furthermore, dialectical self-beliefs mediated the effect of bicultural identity integration on self-consistency (Studies 2–4). Finally, Latino biculturals reported being more consistent across roles than did East Asian biculturals (Study 2), revealing the ethnic heritage difference between the two groups. We conclude that both the content of heritage culture and the process of integrating cultural identities influence the extent of self-consistency among biculturals. Thus, consistency within the bicultural self-concept can be understood, in part, to be a unique psychological product of bicultural experience. PMID:28326052
Self-consistent measurement of the equation of state of liquid deuterium
Falk, K.; Regan, S. P.; Vorberger, J.; Barrios, M. A.; Boehly, T. R.; Fratanduono, D. E.; Glenzer, S. H.; Hicks, D. G.; Hu, S. X.; Murphy, C. D.; Radha, P. B.; Rothman, S.; Jephcoat, A. P.; Wark, J. S.; Gericke, D. O.; Gregori, G.
2012-03-01
We combine experiments and theoretical models to characterize warm dense deuterium. A shockwave was driven in a planar target by the OMEGA laser without a standard pusher making the analysis independent of a quartz or aluminium pressure standard. The conditions of the shocked material were diagnosed with VISAR and optical pyrometry which yields the shock velocity (16.9 ± 0.9 km/s) and the temperature (0.57 ± 0.05 eV). We find a self-consistent description of the data when using ab initio simulations (DFT-MD), but not for other equation of state (EOS) models tested.
Self-Consistent Modeling of Reionization in Cosmological Hydrodynamical Simulations
Oñorbe, Jose; Lukić, Zarija
2016-01-01
The ultraviolet background (UVB) emitted by quasars and galaxies governs the ionization and thermal state of the intergalactic medium (IGM), regulates the formation of high-redshift galaxies, and is thus a key quantity for modeling cosmic reionization. The vast majority of cosmological hydrodynamical simulations implement the UVB via a set of spatially uniform photoionization and photoheating rates derived from UVB synthesis models. We show that simulations using canonical UVB rates reionize, and perhaps more importantly, spuriously heat the IGM, much earlier z ~ 15 than they should. This problem arises because at z > 6, where observational constraints are non-existent, the UVB amplitude is far too high. We introduce a new methodology to remedy this issue, and generate self-consistent photoionization and photoheating rates to model any chosen reionization history. Following this approach, we run a suite of hydrodynamical simulations of different reionization scenarios, and explore the impact of the timing of ...
Gas Clumping in Self-Consistent Reionisation Models
Finlator, K; Özel, F; Davé, R
2012-01-01
We use a suite of cosmological hydrodynamic simulations including a self-consistent treatment for inhomogeneous reionisation to study the impact of galactic outflows and photoionisation heating on the volume-averaged recombination rate of the intergalactic medium (IGM). By incorporating an evolving ionising escape fraction and a treatment for self-shielding within Lyman limit systems, we have run the first simulations of "photon-starved" reionisation scenarios that simultaneously reproduce observations of the abundance of galaxies, the optical depth to electron scattering of cosmic microwave background photons \\tau, and the effective optical depth to Lyman\\alpha absorption at z=5. We confirm that an ionising background reduces the clumping factor C by more than 50% by smoothing moderately-overdense (\\Delta=1--100) regions. Meanwhile, outflows increase clumping only modestly. The clumping factor of ionised gas is much lower than the overall baryonic clumping factor because the most overdense gas is self-shield...
Wakes in complex plasmas: A self-consistent kinetic theory.
Kompaneets, Roman; Morfill, Gregor E; Ivlev, Alexei V
2016-06-01
In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.
Turbulent MHD transport coefficients - An attempt at self-consistency
Chen, H.; Montgomery, D.
1987-01-01
In this paper, some multiple scale perturbation calculations of turbulent MHD transport coefficients begun in earlier papers are first completed. These generalize 'alpha effect' calculations by treating the velocity field and magnetic field on the same footing. Then the problem of rendering such calculations self-consistent is addressed, generalizing an eddy-viscosity hypothesis similar to that of Heisenberg for the Navier-Stokes case. The method also borrows from Kraichnan's direct interaction approximation. The output is a set of integral equations relating the spectra and the turbulent transport coefficients. Previous 'alpha effect' and 'beta effect' coefficients emerge as limiting cases. A treatment of the inertial range can also be given, consistent with a -5/3 energy spectrum power law. In the Navier-Stokes limit, a value of 1.72 is extracted for the Kolmogorov constant. Further applications to MHD are possible.
Self-consistent proton crystallization in dense neutron star matter
Energy Technology Data Exchange (ETDEWEB)
Kutschera, M. [Institute of Nuclear Physics, Cracow (Poland); Wojcik, W. [Politechnika Krakowska, Cracow (Poland)
1992-11-01
We construct a solid-like variational wave functions for protons localized in dense neutron star matter. The localized protons are centered on the lattice sites and the neutron background is described by periodic Bloch wave functions. The self-consistent periodic structure arises due to a collective mean field. For low proton fraction the periodic potential is weak and the neutron Fermi surface is well approximated by a sphere. With the Skyrme forces we find that the proton solid is of lower energy than a uniform matter for densities above n{sub l} {approx} 4 n{sub 0}, where n{sub 0} = 0.17 fm{sup -3} is the nuclear saturation density. We discuss implications of the proton crystallization for properties of dense matter in neutron stars. (author). 7 refs, 8 figs.
Self-Consistent Study of Conjugated Aromatic Molecular Transistors
Wang, Jing; Liang, Yun-Ye; Chen, Hao; Wang, Peng; Note, R.; Mizuseki, H.; Kawazoe, Y.
2010-06-01
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.
Wakes in complex plasmas: A self-consistent kinetic theory
Kompaneets, Roman; Morfill, Gregor E.; Ivlev, Alexei V.
2016-06-01
In ground-based experiments with complex (dusty) plasmas, charged microparticles are levitated against gravity by an electric field, which also drives ion flow in the parent gas. Existing analytical approaches to describe the electrostatic interaction between microparticles in such conditions generally ignore the field and ion-neutral collisions, assuming free ion flow with a certain approximation for the ion velocity distribution function (usually a shifted Maxwellian). We provide a comprehensive analysis of our previously proposed self-consistent kinetic theory including the field, ion-neutral collisions, and the corresponding ion velocity distribution. We focus on various limiting cases and demonstrate how the interplay of these factors results in different forms of the shielding potential.
Self-consistent calculations of loss compensated fishnet metamaterials
Fang, Anan; Soukoulis, Costas M
2010-01-01
We present a computational approach, allowing for a self-consistent treatment of three-dimensional (3D) fishnet metamaterial coupled to a gain material incorporated into the nanostructure. We show numerically that one can compensate the losses by incorporating gain material inside the fishnet structure. The pump rate needed to compensate the loss is much smaller than the bulk gain and the figure of merit (FOM = |Re(n)/Im(n)|) increases dramatically with the pump rate. Transmission, reflection, and absorption data, as well as the retrieved effective parameters, are presented for the fishnet structure with and without gain material. Kramers-Kronig relations of the effective parameters are in excellent agreement with the retrieved results with gain.
Applications of self-consistent field theory in polymer systems
Institute of Scientific and Technical Information of China (English)
YANG; Yuliang; QIU; Feng; TANG; Ping; ZHANG; Hongdong
2006-01-01
The self-consistent field theory (SCFT) based upon coarse-grained model is especially suitable for investigating thermodynamic equilibrium morphology and the phase diagram of inhomogeneous polymer systems subjected to phase separation. The advantage of this model is that the details of the chain such as the architecture of the chain and the sequence of blocks can be considered. We present here an overview of SCFT approach and its applications in polymeric systems. In particular, we wish to focus on our group's achievements in applications of SCFT in such fields: simulation of microphase separation morphologies of multiblock copolymers with a complex molecular architecture, interactions between brush-coated sheets in a polymer matrix, mixtures of flexible polymers and small molecular liquid crystals at the interface, shapes of polymer-chain-anchored fluid vesicles, self-assembled morphologies of block copolymers in dilute solution, and so on. Finally, the further developments as well as the perspective applications of SCFT are discussed.
GW method with the self-consistent Sternheimer equation
Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G.
2010-03-01
We propose an approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response Sternheimer equations and the noninteracting Green’s function is evaluated by solving inhomogeneous linear systems. The frequency dependence of the screened Coulomb interaction is explicitly taken into account. In order to avoid the singularities of the screened Coulomb interaction the calculations are performed along the imaginary axis, and the results are analytically continued to the real axis through Padé approximants. As a proof of concept we implemented the proposed methodology within the empirical pseudopotential formalism and we validated our implementation using silicon as a test case. We examine the advantages and limitations of our method and describe promising future directions.
Self-consistent equilibria in cylindrical reversed-field pinch
Energy Technology Data Exchange (ETDEWEB)
Lo Surdo, C. [ENEA, Centro Ricerche Frascati, Rome (Italy). Dip. di Energia; Paccagnella, R.; Guo, S. [CNR, Padua (Italy). Istituto Gas Ionizzati
1995-07-01
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 {epsilon}{sup t}, is expressed as a homogeneous transform of the magnetic field B of degree 1, {epsilon}{sup t}=({alpha}) (B), with {alpha}{identical_to}a given 2-nd rank tensor, homogeneous of degree 0 in B and generally depending on the plasma state; (b) {epsilon}{sup 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 {alpha} and the resistivity tensor {eta} are isotropic and constant, the magnetic field is force-free with abnormality equal to {alpha}{eta}{sub 0}/{eta}, in the limit of vanishing {beta}; 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).
Xu, Yansun
A theoretical exploration of the characteristics and operational requirements of far-infrared and sub-millimeter wavelength Metal-Grating Free-Electron-Lasers is presented. In the device an open planar type of quasi-optical resonator is loaded with a strip of rectangular metal-grating, and driven by a moderate energy electron beam. The basic tuning features and energy storage capacity of the resonator are described by the dispersion relation of the periodic slow -wave structure. To give a complete description of electron and wave dynamics in the laser oscillator, a set of self -consistent equations are derived through the use of the Lorentz force equation and the Maxwell's equations. Small signal gain and output efficiency of the device are developed from the self-consistent model. The nonlinear saturation is examined with a strong-field technique which is based upon a simple nonlinear ordinary differential equation of Duffing type. A detailed evaluation of the start-current, optimum interaction length and output efficiency of the laser oscillator at far-infrared and sub-millimeter wavelength region, indicates that the operations at wavelengths from 1mm to 100mum could be optimized at the output efficiencies around 1% with the use of an 100keV to 1MeV electron beam of current densities from 10 to 100(A/cm{^2}) and a 10 to 20cm long grating section. A theory of klystron type Metal-Grating Free Electron Lasers is also developed. Results of the proof-of-principle tests in the lower-millimeter wavelength region show that the klystron type devices generate more coherent radiations with start-current below 0.5A, and output power and efficiency up to 600watts and 2% at about 35GHz.
Self-consistent field theory for obligatory coassembly
Voets, I. K.; Leermakers, F. A. M.
2008-12-01
We present a first-order model for obligatory coassembly of block copolymers via an associative driving force in a nonselective solvent, making use of the classical self-consistent field (SCF) theory. The key idea is to use a generic associative driving force to bring two polymer blocks together into the core of the micelle and to employ one block of the copolymer(s) to provide a classical stopping mechanism for micelle formation. The driving force is generated by assuming a negative value for the relevant short-range Flory-Huggins interaction parameter. Hence, the model may be adopted to study micellization via H bonding, acceptor-donor interactions, and electrostatic interactions. Here, we limit ourselves to systems that resemble experimental ones where the mechanism of coassembly is electrostatic attraction leading to charge compensation. The resulting micelles are termed complex coacervate core micelles (CCCMs). We show that the predictions are qualitatively consistent with a wide variety of experimentally observed phenomena, even though the model does not yet account for the charges explicitly. For example, it successfully mimics the effect of salt on CCCMs. In the absence of salt CCCMs are far more stable than in excess salt, where the driving force for self-assembly is screened. The main limitations of the SCF model are related to the occurrence of soluble complexes, i.e., soluble, charged particles that coexist with the CCCMs.
Short Polymer Modeling using Self-Consistent Integral Equation Method
Kim, Yeongyoon; Park, So Jung; Kim, Jaeup
2014-03-01
Self-consistent field theory (SCFT) is an excellent mean field theoretical tool for predicting the morphologies of polymer based materials. In the standard SCFT, the polymer is modeled as a Gaussian chain which is suitable for a polymer of high molecular weight, but not necessarily for a polymer of low molecular weight. In order to overcome this limitation, Matsen and coworkers have recently developed SCFT of discrete polymer chains in which one polymer is modeled as finite number of beads joined by freely jointed bonds of fixed length. In their model, the diffusion equation of the canonical SCFT is replaced by an iterative integral equation, and the full spectral method is used for the production of the phase diagram of short block copolymers. In this study, for the finite length chain problem, we apply pseudospectral method which is the most efficient numerical scheme to solve the iterative integral equation. We use this new numerical method to investigate two different types of polymer bonds: spring-beads model and freely-jointed chain model. By comparing these results with those of the Gaussian chain model, the influences on the morphologies of diblock copolymer melts due to the chain length and the type of bonds are examined. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (no. 2012R1A1A2043633).
Self-consistent triaxial de Zeeuw-Carollo Models
Thakur, Parijat; Das, Mousumi; Chakraborty, D K; Ann, H B
2007-01-01
We use the usual method of Schwarzschild to construct self-consistent solutions for the triaxial de Zeeuw & Carollo (1996) models with central density cusps. ZC96 models are triaxial generalisations of spherical $\\gamma$-models of Dehnen whose densities vary as $r^{-\\gamma}$ near the center and $r^{-4}$ at large radii and hence, possess a central density core for $\\gamma=0$ and cusps for $\\gamma > 0$. We consider four triaxial models from ZC96, two prolate triaxials: $(p, q) = (0.65, 0.60)$ with $\\gamma = 1.0$ and 1.5, and two oblate triaxials: $(p, q) = (0.95, 0.60)$ with $\\gamma = 1.0$ and 1.5. We compute 4500 orbits in each model for time periods of $10^{5} T_{D}$. We find that a large fraction of the orbits in each model are stochastic by means of their nonzero Liapunov exponents. The stochastic orbits in each model can sustain regular shapes for $\\sim 10^{3} T_{D}$ or longer, which suggests that they diffuse slowly through their allowed phase-space. Except for the oblate triaxial models with $\\gamma ...
The self consistent expansion applied to the factorial function
Cohen, Alon; Bialy, Shmuel; Schwartz, Moshe
2016-12-01
Most of the interesting systems in statistical physics can be described as nonlinear stochastic field theories. A common feature in the theoretical study of such systems is that ordinary perturbation theory seldom works. On the other hand, there exists a useful tool for the study of systems of that generic nature. That tool, the Self Consistent Expansion (SCE) is technically similar to the ordinary perturbation expansion, in the sense that it is an expansion around a solvable problem. The key point which distinguishes the SCE from an ordinary perturbation expansion, is that the small parameter of the expansion is adjustable and determined inherently by optimization of the expansion. Therefore, it allows the adaptive SCE to remain accurate relative to the inflexible ordinary expansion. The goal of the present paper is to present the SCE by applying it to a well-known zero dimensional problem. We choose the evaluation of the factorial function, x!, as the test case for the SCE, because the Stirling approximation for that function is one of the best known asymptotic expansions, with a very wide use in statistical physics. We show that the SCE approximation holds for small and even negative arguments of the factorial function, where the Stirling expansion fails miserably. It does so without paying any penalty at high values of the argument, where the Stirling formula is excellent. We present numerical as well as analytic SCE approximations of the factorial function.
Predicting giant magnetoresistance using a self-consistent micromagnetic diffusion model
Abert, Claas; Bruckner, Florian; Vogler, Christoph; Praetorius, Dirk; Suess, Dieter
2015-01-01
We propose a self-consistent micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. The model and its finite-element implementation are validated by current driven motion of a magnetic vortex structure. Potential calculations for a magnetic multilayer structure with perpendicular current flow confirm experimental findings of a non-sinosoidal dependence of the resistivity on the tilting angle of the magnetization in the different layers. While the sinosoidal dependency is observed for certain material parameter limits, a realistic choice of these parameters leads to a notably narrower distribution.
Tests and applications of self-consistent cranking in the interacting boson model
Kuyucak, S; Kuyucak, Serdar; Sugita, Michiaki
1999-01-01
The self-consistent cranking method is tested by comparing the cranking calculations in the interacting boson model with the exact results obtained from the SU(3) and O(6) dynamical symmetries and from numerical diagonalization. The method is used to study the spin dependence of shape variables in the $sd$ and $sdg$ boson models. When realistic sets of parameters are used, both models lead to similar results: axial shape is retained with increasing cranking frequency while fluctuations in the shape variable $\\gamma$ are slightly reduced.
A self-consistent dynamo model for fully convective stars
Yadav, Rakesh Kumar; Christensen, Ulrich; Morin, Julien; Gastine, Thomas; Reiners, Ansgar; Poppenhaeger, Katja; Wolk, Scott J.
2016-01-01
The tachocline region inside the Sun, where the rigidly rotating radiative core meets the differentially rotating convection zone, is thought to be crucial for generating the Sun's magnetic field. Low-mass fully convective stars do not possess a tachocline and were originally expected to generate only weak small-scale magnetic fields. Observations, however, have painted a different picture of magnetism in rapidly-rotating fully convective stars: (1) Zeeman broadening measurements revealed average surface field of several kiloGauss (kG), which is similar to the typical field strength found in sunspots. (2) Zeeman-Doppler-Imaging (ZDI) technique discovered large-scale magnetic fields with a morphology often similar to the Earth's dipole-dominated field. (3) Comparison of Zeeman broadening and ZDI results showed that more than 80% of the magnetic flux resides at small scales. So far, theoretical and computer simulation efforts have not been able to reproduce these features simultaneously. Here we present a self-consistent global model of magnetic field generation in low-mass fully convective stars. A distributed dynamo working in the model spontaneously produces a dipole-dominated surface magnetic field of the observed strength. The interaction of this field with the turbulent convection in outer layers shreds it, producing small-scale fields that carry most of the magnetic flux. The ZDI technique applied to synthetic spectropolarimetric data based on our model recovers most of the large-scale field. Our model simultaneously reproduces the morphology and magnitude of the large-scale field as well as the magnitude of the small-scale field observed on low-mass fully convective stars.
Self-consistent theory for systems with mesoscopic fluctuations
Ciach, A.; Góźdź, W. T.
2016-10-01
We have developed a theory for inhomogeneous systems that allows for the incorporation of the effects of mesoscopic fluctuations. A hierarchy of equations relating the correlation and direct correlation functions for the local excess φ ≤ft(\\mathbf{r}\\right) of the volume fraction of particles ζ has been obtained, and an approximation leading to a closed set of equations for the two-point functions has been introduced for the disordered inhomogeneous phase. We have numerically solved the self-consistent equations for one-dimensional (1D) and three-dimensional (3D) models with short-range attraction and long-range repulsion. Predictions for all of the qualitative properties of the 1D model agree with the exact results, but only semi-quantitative agreement is obtained in the simplest version of the theory. The effects of fluctuations in the two 3D models considered are significantly different, despite the very similar properties of these models in the mean-field approximation. In both cases we obtain the sequence of large-small-large compressibility for increasing ζ. The very small compressibility is accompanied by the oscillatory decay of correlations with correlation lengths that are orders of magnitude larger than the size of particles. In one of the two models considered, the small compressibility becomes very small and the large compressibility becomes very large with decreasing temperature, and eventually van der Waals loops appear. Further studies are necessary in order to determine the nature of the strongly inhomogeneous phase present for intermediate volume fractions in 3D.
He, Jiangang; Franchini, Cesare
2017-08-16
In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization (PEAD) method and making use of the relation α = 1/ε_{∞}. Our materials dataset is formed by 30 compounds covering a wide range of band gaps and dielectric properties, and includes materials with a wide spectrum of application as thermoelectrics, photocatalysis, photovoltaics, transparent conducting oxides, and refractory materials. Our results show that the scPBE0 functional provides better band gaps than the non self-consistent hybrids PBE0 and HSE06, but scPBE0 does not show significant improvement on the description of the static dielectric constants. Overall, the scPBE0 data exhibit a mean absolute percentage error of 14 % (band gaps) and 10 % (α = 1/ε_{∞}). For materials with weak dielectric screening and large excitonic biding energies scPBE0, unlike PBE0 and HSE06, overestimates the band gaps, but the value of the gap become very close to the experimental value when excitonic effects are included (e.g. for SiO_{2}). However, special caution must be given to the compounds with small band gaps due to the tendency of scPBE0 to overestimate the dielectric constant in proximity of the metallic limit. © 2017 IOP Publishing Ltd.
Institute of Scientific and Technical Information of China (English)
欧阳冰; 薛佳丹; 郑旭明
2015-01-01
The structural dynamics and decay mechanisms of γ-crotonolactone in the light-absorbing S2 excited states were studied by resonance Raman spectroscopy and complete active space self-consistent field(CASSCF) computations. The electronic spectra assignments and the vibrational assignments were done on the basis of the density-functional theory computations and the results of corresponding spectra. The reso-nance Raman spectra at four excitation wavelength which covered A-band were obtained. CASSCF method was carried out to determine the minimal excitation energies and excited geometries of S1,min , S2,min , T1,min , T2,min , T 3,min , as well as some conical intersection points. The relation between the structures of excited state S2,min as well as internal conversion point CI(S2 / S1 ) and the intensity mode of resonance Raman spectra was studied. The efficiency of various intersystem crossing is evaluated on the basis of the El-Sayed’s rule, and two major decay channels from S2,FC to ground state S0 were proposed. One is the internal conversion channel and the other is the intersystem crossing channel.%采用共振拉曼光谱和完全活性空间自洽场(CASSCF)方法研究了γ-巴豆酰内酯的光吸收 S2态的结构动力学和衰变机制。采用含时密度泛函理论方法结合光谱实验确认了紫外光谱和振动光谱。获得了涵盖A-带吸收的4个激发波长下的共振拉曼光谱。用 CASSCF 计算得到了 S1,min , S2,min , T1,min , T2,min和 T3,min及其相关势能面交叉点的结构与能量。研究了 A-带共振拉曼光谱强度模式与 S2,min和 CI(S2/ S1)交叉点结构的关系。借助 El-Sayed 规则分析了各系间窜跃路径的效率,提出了γ-巴豆酰内酯从 S2,FC弛豫到基态 S0的2条主要路径：内转换路径和系间窜跃路径。
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.
The self-consistent analysis for sub-barrier fusion enhancement effect in Ca + Ca and Ni + Ni
Ma, N R; Lin, C J; Yang, L; Xu, X X; Sun, L J; Yang, F; Wu, Z D; Zhang, H Q; Liu, Z H; Wang, D X
2016-01-01
The fusion dynamic mechanism of heavy-ions at energies near the Coulomb barrier is complicated and still not very clear up to now. Accordingly, a self-consistent method based on the CCFULL calculations has been developed and applied for an ingoing study of the effect of the positive Q-value neutron transfer (PQNT) channels in this work. The typical experimental fusion data of Ca + Ca and Ni + Ni is analyzed within the unified calculation scheme. The PQNT effect in near-barrier fusion is further confirmed based on the self-consistent analysis and extracted quantitatively.
Quantum-classical path integral with self-consistent solvent-driven reference propagators.
Banerjee, Tuseeta; Makri, Nancy
2013-10-24
Efficient procedures for evaluating the quantum-classical path integral (QCPI) [J. Chem. Phys. 2013, 137, 22A552] are described. The main idea is to identify a trajectory-specific reference Hamiltonian that captures the dominant effects of the classical "solvent" degrees of freedom on the dynamics of the quantum "system". This time-dependent reference is used to construct a system propagator that is valid for large time increments. Residual "quantum memory" interactions are included via the path integral representation of the density matrix, which converges with large time steps. Two physically motivated reference schemes are considered. The first involves the dynamics of the solvent unperturbed by the system, which forms the basis for the "classical path" approximation. The second is based on solvent trajectories determined self-consistently with the evolution of the system, according to the time-dependent self-consistent field or Ehrenfest model. Application to dissipative two-level systems indicates that both reference schemes allow a substantial increase of the path integral time step, leading to rapid convergence of the path sum. In addition, the time-dependent reference propagators automatically weigh state-to-state coupling against solvent reorganization in the determination of transition probabilities, further enhancing the convergence of the path integral.
Minimal dynamical description of eye movements
Specht, Juan I.; Dimieri, Leonardo; Urdapilleta, Eugenio; Gasaneo, Gustavo
2017-02-01
In this paper we have addressed the question of whether a simple set of functions being the solution of a model, namely the damped harmonic oscillator with a general driving force, can satisfactorily describe data corresponding to ocular movements produced during a visual search task. Taking advantage of its mathematical tractability, we first focused on the simplest driving force compatible to the experimental data, a step-like activation. Under this hypothesis we were able to further simplify the system, once data from several experiments were fitted, producing an essentially parameter-free model that we plan to use in future applications. To increase the quality of the description of individual movements, we expanded the complexity in the forcing term and solved the inverse problem by using a proper mathematical formalism. Furthermore, additional terms, those arising from ocular drift and tremor, may be included within the same mathematical approach.
Dipole response in neutron-rich nuclei within self-consistent approaches using realistic potentials
Directory of Open Access Journals (Sweden)
Lo Iudice N.
2015-01-01
Full Text Available A nucleon-nucleon chiral potential with a corrective density dependent term simulating a three-body force is used in a self-consistent calculation of the dipole strength distribution in neutron-rich nuclei, with special attention to the low-lying spectra associated to the pygmy resonance. A Hartree-Fock-Bogoliubov basis is generated and adopted in Tamm-Dancoff and random-phase approximations and, then, in an equation of motion approach which includes a basis of two-phonon states. The direct use of the mentioned chiral potential improves the description of both giant and pygmy dipole modes with respect to other realistic interactions. Moreover, the inclusion of the two-phonon states induces a pronounced fragmentation of the giant resonance and enhances the density of the low-lying levels in the pygmy region in agreement with recent experiments.
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.
Pillet, N.; Robin, C.; Dupuis, M.; Hupin, G.; Berger, J.-F.
2017-03-01
The main objective of this paper is to review the state of the art of the multiparticle-multihole configuration mixing approach which was proposed and implemented using the Gogny interaction ˜ 10 years ago. Various theoretical aspects are re-analyzed when a Hamiltonian description is chosen: the link with exact many-body theories, the impact of truncations in the multiconfigurational space, the importance of defining single-particle orbitals which are consistent with the correlations introduced in the many-body wave function, the role of the self-consistency, and more practically the numerical convergence algorithm. Several applications done with the phenomenological effective Gogny interaction are discussed. Finally, future directions to extend and generalize the method are discussed.
Optimization of self-consistent DIII-D AT scenarios with the OMFIT framework
Meneghini, O.; Smith, S. P.; Lao, L. L.
2012-10-01
Integrated modeling is an established technique to obtain improved description of physical processes. OMFIT is a workflow manager designed to facilitate and automate all steps in the modeling/validation/verification process of integrated simulations--specifying the physics to be modeled, retrieving experimental data, running the simulation or analysis, and visualizing the results. In OMFIT modeling tasks are organized into modules, which can be easily combined to create arbitrarily large multi-physics simulations. A unified Graphical User Interface (GUI) oversees all of the aspects in the management of the analyses carried out by users. Most importantly, OMFIT allows integration of existing simulation tools without requiring those tools to comply to any standardized data format. This poster describes OMFIT and presents some applications of the framework, including the self-consistent optimization of DIII-D AT scenarios using a cost-function approach to achieve multiple simultaneous goals.
Self-consistent Hartree-Fock RPA calculations in 208Pb
Taqi, Ali H.; Ali, Mohammed S.
2017-07-01
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 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.
Optimization of nanowire DNA sensor sensitivity using self-consistent simulation
Baumgartner, S
2011-09-26
In order to facilitate the rational design and the characterization of nanowire field-effect sensors, we have developed a model based on self-consistent charge-transport equations combined with interface conditions for the description of the biofunctionalized surface layer at the semiconductor/electrolyte interface. Crucial processes at the interface, such as the screening of the partial charges of the DNA strands and the influence of the angle of the DNA strands with respect to the nanowire, are computed by a Metropolis Monte Carlo algorithm for charged molecules at interfaces. In order to investigate the sensing mechanism of the device, we have computed the current-voltage characteristics, the electrostatic potential and the concentrations of electrons and holes. Very good agreement with measurements has been found and optimal device parameters have been identified. Our approach provides the capability to study the device sensitivity, which is of fundamental importance for reliable sensing. © IOP Publishing Ltd.
SELF-CONSISTENT LANGEVIN SIMULATION OF COULOMB COLLISIONS IN CHARGED-PARTICLE BEAMS
Energy Technology Data Exchange (ETDEWEB)
J. QIANG; R. RYNE; S. HABIB
2000-05-01
In many plasma physics and charged-particle beam dynamics problems, Coulomb collisions are modeled by a Fokker-Planck equation. In order to incorporate these collisions, we present a three-dimensional parallel Langevin simulation method using a Particle-In-Cell (PIC) approach implemented on high-performance parallel computers. We perform, for the first time, a fully self-consistent simulation, in which the friction and diffusion coefficients are computed from first principles. We employ a two-dimensional domain decomposition approach within a message passing programming paradigm along with dynamic load balancing. Object oriented programming is used to encapsulate details of the communication syntax as well as to enhance reusability and extensibility. Performance tests on the SGI Origin 2000 and the Cray T3E-900 have demonstrated good scalability. Work is in progress to apply our technique to intrabeam scattering in accelerators.
Zhang, Hou-Dao; Yan, YiJing
2015-12-07
The issue of efficient hierarchy truncation is related to many approximate theories. In this paper, we revisit this issue from both the numerical efficiency and quantum mechanics prescription invariance aspects. The latter requires that the truncation approximation made in Schrödinger picture, such as the quantum master equations and their self-consistent-Born-approximation improvements, should be transferable to their Heisenberg-picture correspondences, without further approximations. We address this issue with the dissipaton equation of motion (DEOM), which is a unique theory for the dynamics of not only reduced systems but also hybrid bath environments. We also highlight the DEOM theory is not only about how its dynamical variables evolve in time, but also the underlying dissipaton algebra. We demonstrate this unique feature of DEOM with model systems and report some intriguing nonlinear Fano interferences characteristics that are experimentally measurable.
Lopsidedness of Self-consistent Galaxies Caused by the External Field Effect of Clusters
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 theory of nanodomain formation on nonpolar surfaces of ferroelectrics
Morozovska, Anna N.; Ievlev, Anton V.; Obukhovskii, Vyacheslav V.; Fomichov, Yevhen; Varenyk, Oleksandr V.; Shur, Vladimir Ya.; Kalinin, Sergei V.; Eliseev, Eugene A.
2016-04-01
We propose a self-consistent theoretical approach capable of describing the features of the anisotropic nanodomain formation induced by a strongly inhomogeneous electric field of a charged scanning probe microscopy tip on nonpolar cuts of ferroelectrics. We obtained that a threshold field, previously regarded as an isotropic parameter, is an anisotropic function that is specified from the polar properties and lattice pinning anisotropy of a given ferroelectric in a self-consistent way. The proposed method for the calculation of the anisotropic threshold field is not material specific, thus the field should be anisotropic in all ferroelectrics with the spontaneous polarization anisotropy along the main crystallographic directions. The most evident examples are uniaxial ferroelectrics, layered ferroelectric perovskites, and low-symmetry incommensurate ferroelectrics. Obtained results quantitatively describe the differences at several times in the nanodomain length experimentally observed on X and Y cuts of LiNb O3 and can give insight into the anisotropic dynamics of nanoscale polarization reversal in strongly inhomogeneous electric fields.
Gas Dynamics as a Tool for Description of Nondeterministic Particles
Rylov, Yuri A.
2016-05-01
Classical gas dynamic equations describe mean motion of stochastic gas molecules. The reason of this stochasticity is in teraction (collisions) between molecules. The wave function is the way to describe the gas dynamic equations Rylov (J. Math. Phys. 40 256-278 1999). If a gas molecules interact via some force field κ l , the gas dynamic equations have the form of the Klein-Gordon equation provided they are written in terms of the wave function. Among two possible approaches: (i) quantum mechanics (QM) as axiomatic conception and (ii) QM as a kind of gas dynamics the second approach is more preferable, because in the first approach the wave function looks as a strange axiomatic object, whereas in the second approach the wave function is a natural way of the gas dynamics description. Besides the second approach admits one to obtain a more complete description of stochastic particles.
A dynamical description of neutron star crusts
de la Mota, V; Eudes, Ph
2012-01-01
Neutron Stars are natural laboratories where fundamental properties of matter under extreme conditions can be explored. Modern nuclear physics input as well as many-body theories are valuable tools which may allow us to improve our understanding of the physics of those compact objects. In this work the occurrence of exotic structures in the outermost layers of neutron stars is investigated within the framework of a microscopic model. In this approach the nucleonic dynamics is described by a time-dependent mean field approach at around zero temperature. Starting from an initial crystalline lattice of nuclei at subnuclear densities the system evolves toward a manifold of self-organized structures with different shapes and similar energies. These structures are studied in terms of a phase diagram in density and the corresponding sensitivity to the isospin-dependent part of the equation of state and to the isotopic composition is investigated.
Energy Technology Data Exchange (ETDEWEB)
Jin, Jinshuang, E-mail: jsjin@hznu.edu.cn [Department of Physics, Hangzhou Normal University, Hangzhou 310036 (China); Li, Jun [Department of Physics, Hangzhou Normal University, Hangzhou 310036 (China); College of Physics and Electronic Engineering, Dezhou University, Dezhou 253023 (China); Liu, Yu [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Li, Xin-Qi, E-mail: lixinqi@bnu.edu.cn [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 (China); Department of Physics, Beijing Normal University, Beijing 100875 (China); Department of Chemistry, Hong Kong University of Science and Technology, Kowloon (Hong Kong); Yan, YiJing, E-mail: yyan@ust.hk [Department of Chemistry, Hong Kong University of Science and Technology, Kowloon (Hong Kong); Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)
2014-06-28
Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.
Jin, Jinshuang; Li, Jun; Liu, Yu; Li, Xin-Qi; Yan, YiJing
2014-06-28
Beyond the second-order Born approximation, we propose an improved master equation approach to quantum transport under self-consistent Born approximation. The basic idea is to replace the free Green's function in the tunneling self-energy diagram by an effective reduced propagator under the Born approximation. This simple modification has remarkable consequences. It not only recovers the exact results for quantum transport through noninteracting systems under arbitrary voltages, but also predicts the challenging nonequilibrium Kondo effect. Compared to the nonequilibrium Green's function technique that formulates the calculation of specific correlation functions, the master equation approach contains richer dynamical information to allow more efficient studies for such as the shot noise and full counting statistics.
Feng, Ling; Hu, Yanqing
2015-01-01
Interdependent networks are ubiquitous in our society, ranging from infrastructure to economics, and the study of their cascading behaviors using percolation theory has attracted much attention in the recent years. To analyze the percolation phenomena of these systems, different mathematical frameworks have been proposed including generating functions, eigenvalues among some others. These different frameworks approach the phase transition behaviors from different angles, and have been very successful in shaping the different quantities of interest including critical threshold, size of the giant component, order of phase transition and the dynamics of cascading. These methods also vary in their mathematical complexity in dealing with interdependent networks that have additional complexity in terms of the correlation among different layers of networks or links. In this work, we review a particular approach of simple self-consistent probability equations, and illustrate that it can greatly simplify the mathemati...
Self-consistent Cooper-Frye freeze-out of a viscous fluid to particles
Wolff, Zack
2014-01-01
Comparing hydrodynamic simulations to heavy-ion data inevitably requires the conversion of the fluid to particles. This conversion, typically done in the Cooper-Frye formalism, is ambiguous for viscous fluids. We compute self-consistent phase space corrections by solving the linearized Boltzmann equation and contrast the solutions to those obtained using the ad-hoc "democratic Grad" ansatz typically employed in the literature where coefficients are independent of particle dynamics. Solutions are calculated analytically for a massless gas and numerically for both a pion-nucleon gas and for the general case of a hadron resonance gas. We find that the momentum dependence of the corrections in all systems investigated is best fit by a power close to 3/2 rather than the typically used quadratic ansatz. The effects on harmonic flow coefficients $v_2$ and $v_4$ are substantial, and should be taken into account when extracting medium properties from experimental data.
Filatov, Michael; Liu, Fang; Kim, Kwang S.; Martínez, Todd J.
2016-12-01
The spin-restricted ensemble-referenced Kohn-Sham (REKS) method is based on an ensemble representation of the density and is capable of correctly describing the non-dynamic electron correlation stemming from (near-)degeneracy of several electronic configurations. The existing REKS methodology describes systems with two electrons in two fractionally occupied orbitals. In this work, the REKS methodology is extended to treat systems with four fractionally occupied orbitals accommodating four electrons and self-consistent implementation of the REKS(4,4) method with simultaneous optimization of the orbitals and their fractional occupation numbers is reported. The new method is applied to a number of molecular systems where simultaneous dissociation of several chemical bonds takes place, as well as to the singlet ground states of organic tetraradicals 2,4-didehydrometaxylylene and 1,4,6,9-spiro[4.4]nonatetrayl.
Ilie, Raluca; Liemohn, Michael; Toth, Gabor
2014-05-01
The geomagnetic storm of August 6, 2011 is examined using the two-way self consistent coupling between the kinetic Hot Electron and Ion Drift Integrator (HEIDI) model, the Block Adaptive Tree Solar Wind Roes-Type Scheme (BATS-R-US) MHD model and the Ridley Ionospheric Model (RIM) through the Space Weather Modeling Framework (SWMF). HEIDI solves the time dependent, gyration and bounce-averaged kinetic equation for the phase space density of different ring current species and computes full pitch angle distributions for all local times and radial distances. This model was generalized to accommodate arbitrary magnetic fields and through the coupling with the SWMF it obtains magnetic field description along with plasma distribution at the model boundaries from the BATS-R-US model within the SWMF. Electric field self-consistency is assured by the passing of convection potentials from the Ridley Ionosphere Model (RIM) within SWMF. Our study tests the various levels of coupling between the three models, highlighting the role the magnetic field, plasma sheet conditions and the cross polar cap potential play in the formation and evolution of the ring current. We use the results of the coupled HEIDI, BATSRUS and RIM models during disturbed conditions to study the importance of a kinetic self-consistent approach to the description of geospace.
Self-consistent description of deformed nuclei at the proton drip line
Directory of Open Access Journals (Sweden)
Ferreira Lidia S.
2016-01-01
Full Text Available Proton radioactivity from deformed nuclei is described for the first time by a fully self–consistent calculation based on covariant relativistic density functionals derived from meson exchange and point coupling models.
A self-consistent linear-mode model of stellar convection
Macauslan, J.
1985-01-01
A normal-mode expansion of the linearized fluid equations in terms of small subset of spherical harmonics can provide a foundation for a physically motivated, self-consistent description of a solar-type convection zone. In the absence of dissipation, a second-order differential equation governs the radial dependence of the modes, so that interpretation of the effects on convection quantities of the normal-form 'potential well' is straightforward. The philosophy is quite different from the more recent work of Narasimha and Antia (1982): all envelopes presented here differ substantially from MLT envelopes, and therefore, from theirs, which are constructed to be consistent with MLT. The amplitude of all modes is set by a Kelvin-Helmholtz-('shear'-) instability argument unrelated to solar observations, with the result that the convection description may be considered to arise from 'first-hueristic-principles'. The thermodynamics modelled vaguely resemble the sun's, and more vigorously convective envelopes show some phenomena qualitatively like solar observations (e.g., atmospheric velocity spectra).
Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems
Lévêque, Camille; Bojer Madsen, Lars
2017-04-01
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.
Self-consistent hybrid neoclassical-magnetohydrodynamic simulations of axisymmetric plasmas
Lyons, Brendan Carrick
Neoclassical effects (e.g., conductivity reduction and bootstrap currents) have a profound impact on many magnetohydrodynamic (MHD) instabilities in toroidally-confined plasmas, including tearing modes, edge-localized modes, and resistive wall modes. High-fidelity simulations of such phenomena require a multiphysics code that self-consistently couples the kinetic and fluid models. We review a hybrid formulation from the recent literatureAB that is appropriate for such studies. In particular, the formulation uses a set of time-dependent drift-kinetic equations (DKEs) to advance the non-Maxwellian part of the electron and ion distribution functions (fNM) with linearized Fokker-Planck-Landau collision operators. The form of the DKEs used were derived in a Chapman-Enskog-like fashion, ensuring that fNM carries no density, momentum, or temperature. Rather, these quantities are contained within the background Maxwellian and are evolved by a set of MHD equations which are closed by moments of fNM . We then present two DKE solvers based upon this formulation in axisymmetric toroidal geometries. The Neoclassical Ion-Electron Solver (NIES) solves the steady-state DKEs in the low-collisionality limit. Convergence and benchmark studies are discussed, providing a proof-of-principle that this new formulation can accurately reproduce results from the literature in the limit considered. We then present the DK4D code which evolves the finite-collisionality DKEs time-dependently. Computational methods used and successful benchmarks to other neoclassical models and codes are discussed. Furthermore, we couple DK4D to a reduced, transport-timescale MHD code. The resulting hybrid code is used to simulate the evolution of the current density in a large-aspect-ratio plasma in the presence of several different time-dependent pressure profiles. These simulations demonstrate the self-consistent, dynamic formation of the ohmic and bootstrap currents. In the slowly-evolving plasmas considered
Towards self-consistent modelling of the Sgr A* accretion flow: linking theory and observation
Roberts, Shawn R.; Jiang, Yan-Fei; Wang, Q. Daniel; Ostriker, Jeremiah P.
2017-04-01
The interplay between supermassive black holes (SMBHs) and their environments is believed to command an essential role in galaxy evolution. The majority of these SMBHs are in the radiative inefficient accretion phase where this interplay remains elusive, but suggestively important, due to few observational constraints. To remedy this, we directly fit 2D hydrodynamic simulations to Chandra observations of Sgr A* with Markov chain Monte Carlo sampling, self-consistently modelling the 2D inflow-outflow solution for the first time. We find the temperature and density at flow onset are consistent with the origin of the gas in the stellar winds of massive stars in the vicinity of Sgr A*. We place the first observational constraints on the angular momentum of the gas and estimate the centrifugal radius, rc ≈ 0.056 rb ≈ 8 × 10-3 pc, where rb is the Bondi radius. Less than 1 per cent of the inflowing gas accretes on to the SMBH, the remainder being ejected in a polar outflow. We decouple the quiescent point-like emission from the spatially extended flow. We find this point-like emission, accounting for ˜4 per cent of the quiescent flux, is spectrally too steep to be explained by unresolved flares, nor bremsstrahlung, but is likely a combination of a relatively steep synchrotron power law and the high-energy tail of inverse-Compton emission. With this self-consistent model of the accretion flow structure, we make predictions for the flow dynamics and discuss how future X-ray spectroscopic observations can further our understanding of the Sgr A* accretion flow.
Time-dependent density-functional description of nuclear dynamics
Nakatsukasa, Takashi; Matsuo, Masayuki; Yabana, Kazuhiro
2016-01-01
We present the basic concepts and recent developments in the time-dependent density functional theory (TDDFT) for describing nuclear dynamics at low energy. The symmetry breaking is inherent in nuclear energy density functionals (EDFs), which provides a practical description of important correlations at the ground state. Properties of elementary modes of excitation are strongly influenced by the symmetry breaking and can be studied with TDDFT. In particular, a number of recent developments in the linear response calculation have demonstrated their usefulness in description of collective modes of excitation in nuclei. Unrestricted real-time calculations have also become available in recent years, with new developments for quantitative description of nuclear collision phenomena. There are, however, limitations in the real-time approach; for instance, it cannot describe the many-body quantum tunneling. Thus, we treat the quantum fluctuations associated with slow collective motions assuming that time evolution of...
Dynamic mapping of EDDL device descriptions to OPC UA
Atta Nsiah, Kofi; Schappacher, Manuel; Sikora, Axel
2017-07-01
OPC UA (Open Platform Communications Unified Architecture) is already a well-known concept used widely in the automation industry. In the area of factory automation, OPC UA models the underlying field devices such as sensors and actuators in an OPC UA server to allow connecting OPC UA clients to access device-specific information via a standardized information model. One of the requirements of the OPC UA server to represent field device data using its information model is to have advanced knowledge about the properties of the field devices in the form of device descriptions. The international standard IEC 61804 specifies EDDL (Electronic Device Description Language) as a generic language for describing the properties of field devices. In this paper, the authors describe a possibility to dynamically map and integrate field device descriptions based on EDDL into OPCUA.
Institute of Scientific and Technical Information of China (English)
DENG Shu-Fang
2008-01-01
The isospectral and nonisospectral BKP equation with self-consistent sources is derived to study the linear problem of the BKP system. The bilinear form of the nonisospectral BKP equation with self-consistent sources is given and the N-soliton solutions are obtained with the Hirota method and Pfaffian technique, respectively.
Bounds and self-consistent estimates of the elastic constants of polycrystals
Kube, Christopher M.; Arguelles, Andrea P.
2016-10-01
The Hashin-Shtrikman bounds on the elastic constants have been previously calculated for polycrystalline materials with crystallites having general elastic symmetry (triclinic crystallite symmetry). However, the calculation of tighter bounds and the self-consistent estimates of these elastic constants has remained unsolved. In this paper, a general theoretical expression for the self-consistent elastic constants is formulated. An iterative method is used to solve the expression for the self-consistent estimates. Each iteration of the solution gives the next tighter set of bounds including the well-known Voigt-Reuss and Hashin-Shtrikman bounds. Thus, all of the bounds on the elastic constants and the self-consistent estimates for any crystallite symmetry are obtained in a single, computationally efficient procedure. The bounds and self-consistent elastic constants are reported for several geophysical materials having crystallites of monoclinic and triclinic symmetries.
Energy Technology Data Exchange (ETDEWEB)
Bourdier, A
1999-07-01
This work concerns mainly the dynamics of a charged particle in an electromagnetic wave. It is a first step in elaborating a more general model permitting to predict the wave-particle interaction. We show how deriving a first integral gives an idea on how to create an electron current in a cold electron plasma. We present results which can be used to test the 2D and 3D Vlasov-Maxwell codes being built up in CEA-DAM. These codes will allow the calcination of the magnetic field created by an electromagnetic wave like the one due to the inverse Faraday effect when a circularly polarized wave drives the electrons of a plasma into circular orbits. (author)
Self-consistent hydrodynamic approach to nanoplasmonics: Resonance shifts and spill-out effects
Toscano, Giuseppe; Evers, Ferdinand; Xu, Hongxing; Mortensen, N Asger; Wubs, Martijn
2014-01-01
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 approach, such as time-dependent density-functional theory (TD-DFT), that goes beyond an effective Drude-type model. We present a more general formulation of the hydrodynamic model for the inhomogeneous electron gas, which additionally includes gradients of the electron density in the energy functional. In doing so, we arrive at a Self-Consistent Hydrodynamic Model (SC-HDM), where spill-out emerges naturally. We find a redshift for the optical response of Na nanowires, and a blueshift for Ag nanowires, which are both in quantitative agreement with e...
Energy Technology Data Exchange (ETDEWEB)
Lebensohn, Ricardo A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Tomé, Carlos N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Maudlin, Paul J. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2003-08-01
In this work we consider the presence of ellipsoidal voids inside polycrystals submitted to large strain deformation. For this purpose, the originally incompressible viscoplastic self-consistent (VPSC) formulation of Lebensohn and Tomé (1993) has been extended to compressible polycrystals. In doing this, both the deviatoric and the spherical components of strain rate and stress are accounted for. Such an extended model allows us to account for the presence of voids and for porosity evolution, while preserving the anisotropy and crystallographic capabilities of the VPSC model. The formulation is adjusted to match Gurson model in the limit of rateindependent isotropic media and spherical voids. We present several applications of this extended VPSC model that address the coupling between texture, plastic anisotropy, void shape, triaxiality, and porosity evolution. This report contains a detailed and comprehensive derivation of the VPSC polycrystal model and of the equations associated with the theory. Such description is meant to serve as a general reference source for the VPSC formulation and is not limited to the particular case of voided polycrystals.
Dipole response in 208Pb within a self-consistent multiphonon approach
Knapp, F; Vesely, P; Andreozzi, F; De Gregorio, G; Porrino, A
2015-01-01
Background: The electric dipole strength detected around the particle threshold and commonly associated to the pygmy dipole resonance offers a unique information on neutron skin and symmetry energy, and is of astrophysical interest. The nature of such a resonance is still under debate. Purpose: We intend to describe the giant and pygmy resonances in 208 Pb by enhancing their fragmentation with respect to the random-phase approximation. Method: We adopt the equation of motion phonon method to perform a fully self-consistent calculation in a space spanned by one-phonon and two-phonon basis states using an optimized chiral two-body potential. A phenomenological density dependent term, derived from a contact three-body force, is added in order to get single-particle spectra more realistic than the ones obtained by using the chiral potential only. The calculation takes into full account the Pauli principle and is free of spurious center of mass admixtures. Results: We obtain a fair description of the giant resonan...
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.
Self-consistent Keldysh approach to quenches in the weakly interacting Bose-Hubbard model
Lo Gullo, N.; Dell'Anna, L.
2016-11-01
We present a nonequilibrium Green's-functional approach to study the dynamics following a quench in weakly interacting Bose-Hubbard model (BHM). The technique is based on the self-consistent solution of a set of equations which represents a particular case of the most general set of Hedin's equations for the interacting single-particle Green's function. We use the ladder approximation as a skeleton diagram for the two-particle scattering amplitude useful, through the self-energy in the Dyson equation, for finding the interacting single-particle Green's function. This scheme is then implemented numerically by a parallelized code. We exploit this approach to study the correlation propagation after a quench in the interaction parameter, for one and two dimensions. In particular, we show how our approach is able to recover the crossover from the ballistic to the diffusive regime by increasing the boson-boson interaction. Finally we also discuss the role of a thermal initial state on the dynamics both for one- and two-dimensional BHMs, finding that, surprisingly, at high temperature a ballistic evolution is restored.
Self-consistent simulation of the CSR effect on beam emittance
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...
A charge self-consistent LDA+DMFT study of the spectral properties of hexagonal NiS
Panda, S. K.; Thunström, P.; Di Marco, I.; Schött, J.; Delin, A.; Dasgupta, I.; Eriksson, O.; Sarma, D. D.
2014-09-01
The electronic structure and spectral properties of hexagonal NiS have been studied in the high temperature paramagnetic phase and low temperature antiferromagnetic phase. The calculations have been performed using charge self-consistent density-functional theory in local density approximation combined with dynamical mean-field theory (LDA+DMFT). The photoemission spectra (PES) and optical properties have been computed and compared with the experimental data. Our results show that the dynamical correlation effects are important to understand the spectral and optical properties of NiS. These effects have been analyzed in detail by means of the computed real and imaginary part of the self-energy.
Tumaneng, Paul W.; Pandit, Sagar A.; Zhao, Guijun; Scott, H. L.
2011-03-01
The connection between membrane inhomogeneity and the structural basis of lipid rafts has sparked interest in the lateral organization of model lipid bilayers of two and three components. In an effort to investigate anisotropic lipid distribution in mixed bilayers, a self-consistent mean-field theoretical model is applied to palmitoyloleoylphosphatidylcholine (POPC)-palmitoyl sphingomyelin (PSM)-cholesterol mixtures. The compositional dependence of lateral organization in these mixtures is mapped onto a ternary plot. The model utilizes molecular dynamics simulations to estimate interaction parameters and to construct chain conformation libraries. We find that at some concentration ratios the bilayers separate spatially into regions of higher and lower chain order coinciding with areas enriched with PSM and POPC, respectively. To examine the effect of the asymmetric chain structure of POPC on bilayer lateral inhomogeneity, we consider POPC-lipid interactions with and without angular dependence. Results are compared with experimental data and with results from a similar model for mixtures of dioleoylphosphatidylcholine, steroyl sphingomyelin, and cholesterol.
Bisbas, T G; Barlow, M J; Viti, S; Harries, T J; Bell, T; Yates, J A
2015-01-01
The interaction of ionizing and far-ultraviolet radiation with the interstellar medium is of great importance. It results in the formation of regions in which the gas is ionized, beyond which are photodissociation regions (PDRs) in which the gas transitions to its atomic and molecular form. Several numerical codes have been implemented to study these two main phases of the interstellar medium either dynamically or chemically. In this paper we present TORUS-3DPDR, a new self-consistent code for treating the chemistry of three-dimensional photoionization and photodissociation regions. It is an integrated code coupling the two codes TORUS, a hydrodynamics and Monte Carlo radiation transport code, and 3D-PDR, a photodissociation regions code. The new code uses a Monte Carlo radiative transfer scheme to account for the propagation of the ionizing radiation including the diffusive component as well as a ray-tracing scheme based on the HEALPix package in order to account for the escape probability and column density...
A self-consistent first-principle based approach to model carrier mobility in organic materials
Energy Technology Data Exchange (ETDEWEB)
Meded, Velimir; Friederich, Pascal; Symalla, Franz; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang [Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)
2015-12-31
Transport through thin organic amorphous films, utilized in OLEDs and OPVs, has been a challenge to model by using ab-initio methods. Charge carrier mobility depends strongly on the disorder strength and reorganization energy, both of which are significantly affected by the details in environment of each molecule. Here we present a multi-scale approach to describe carrier mobility in which the materials morphology is generated using DEPOSIT, a Monte Carlo based atomistic simulation approach, or, alternatively by molecular dynamics calculations performed with GROMACS. From this morphology we extract the material specific hopping rates, as well as the on-site energies using 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.
A control-oriented self-consistent model of an inductively-coupled plasma
Keville, Bernard; Turner, Miles
2009-10-01
An essential first step in the design of real time control algorithms for plasma processes is to determine dynamical relationships between actuator quantities such as gas flow rate set points and plasma states such electron density. An ideal first principles-based, control-oriented model should exhibit the simplicity and computational requirements of an empirical model and, in addition, despite sacrificing first principles detail, capture enough of the essential physics and chemistry of the process in order to provide reasonably accurate qualitative predictions. This presentation describes a control-oriented model of a cylindrical low pressure planar inductive discharge with a stove top antenna. The model consists of equivalent circuit coupled to a global model of the plasma chemistry to produce a self-consistent zero-dimensional model of the discharge. The non-local plasma conductivity and the fields in the plasma are determined from the wave equation and the two-term solution of the Boltzmann equation. Expressions for the antenna impedance and the parameters of the transformer equivalent circuit in terms of the isotropic electron distribution and the geometry of the chamber are presented.
Self-consistent physical parameters for 5 intermediate-age SMC stellar clusters from CMD modelling
Dias, Bruno; Barbuy, Beatriz; Santiago, Basilio; Ortolani, Sergio; Balbinot, Eduardo
2013-01-01
Context. Stellar clusters in the Small Magellanic Cloud (SMC) are useful probes to study the chemical and dynamical evolution of this neighbouring dwarf galaxy, enabling inspection of a large period covering over 10 Gyr. Aims. The main goals of this work are the derivation of age, metallicity, distance modulus, reddening, core radius and central density profile for six sample clusters, in order to place them in the context of the Small Cloud evolution. The studied clusters are: AM 3, HW 1, HW 34, HW 40, Lindsay 2, and Lindsay 3, where HW 1, HW 34, and Lindsay 2 are studied for the first time. Methods. Optical Colour-Magnitude Diagrams (V, B-V CMDs) and radial density profiles were built from images obtained with the 4.1m SOAR telescope, reaching V~23. The determination of structural parameters were carried out applying King profile fitting. The other parameters were derived in a self-consistent way by means of isochrone fitting, which uses the likelihood statistics to identify the synthetic CMDs that best rep...
Semi-holography for heavy ion collisions: self-consistency and first numerical tests
Mukhopadhyay, Ayan; Preis, Florian; Rebhan, Anton; Stricker, Stefan A.
2016-05-01
We present an extended version of a recently proposed semi-holographic model for heavy-ion collisions, which includes self-consistent couplings between the Yang-Mills fields of the Color Glass Condensate framework and an infrared AdS/CFT sector, such as to guarantee the existence of a conserved energy-momentum tensor for the combined system that is local in space and time, which we also construct explicitly. Moreover, we include a coupling of the topological charge density in the glasma to the same of the holographic infrared CFT. The semi-holographic approach makes it possible to combine CGC initial conditions and weak-coupling glasma field equations with a simultaneous evolution of a strongly coupled infrared sector describing the soft gluons radiated by hard partons. As a first numerical test of the semi-holographic model we study the dynamics of fluctuating homogeneous color-spin-locked Yang-Mills fields when coupled to a homogeneous and isotropic energy-momentum tensor of the holographic IR-CFT, and we find rapid convergence of the iterative numerical procedure suggested earlier.
Characteristic Feature of Self-Consistent Mean-Field in Level Crossing Region
Guo, L; Zhao, E G; Guo, Lu; Sakata, Fumihiko; Zhao, En-Guang
2004-01-01
A shape change of the self-consistent mean-field induced by a configuration change is discussed within the conventional constrained Hartree-Fock (CHF) theory. It is stressed that a single-particle level crossing dynamics should be treated carefully, because the shape of the mean-field in such a finite many-body system as the nucleus strongly changes depending on its configuration. This situation is clearly shown by applying an adiabatic assumption, where the most energetically favorable single-particle states are assumed to be occupied. The excited HF states and the continuously-connected potential energy curves are given by applying the configuration dictated CHF method. The effect of pairing correlation is discussed in the level crossing region. Triaxial deformed results in our Hartree-Fock-Bogoliubov (HFB) calculation with Gogny force nicely reproduce the available experimental data of Ge isotopes. From our numerical calculation, it is concluded that the CHFB state is more fragile than the CHF state in the...
Astrometric Monitoring of the HR 8799 Planets: Orbit Constraints from Self-consistent Measurements
Konopacky, Q. M.; Marois, C.; Macintosh, B. A.; Galicher, R.; Barman, T. S.; Metchev, S. A.; Zuckerman, B.
2016-08-01
We present new astrometric measurements from our ongoing monitoring campaign of the HR 8799 directly imaged planetary system. These new data points were obtained with NIRC2 on the W.M. Keck II 10 m telescope between 2009 and 2014. In addition, we present updated astrometry from previously published observations in 2007 and 2008. All data were reduced using the SOSIE algorithm, which accounts for systematic biases present in previously published observations. This allows us to construct a self-consistent data set derived entirely from NIRC2 data alone. From this data set, we detect acceleration for two of the planets (HR 8799b and e) at >3σ. We also assess possible orbital parameters for each of the four planets independently. We find no statistically significant difference in the allowed inclinations of the planets. Fitting the astrometry while forcing coplanarity also returns χ 2 consistent to within 1σ of the best fit values, suggesting that if inclination offsets of ≲20° are present, they are not detectable with current data. Our orbital fits also favor low eccentricities, consistent with predictions from dynamical modeling. We also find period distributions consistent to within 1σ with a 1:2:4:8 resonance between all planets. This analysis demonstrates the importance of minimizing astrometric systematics when fitting for solutions to highly undersampled orbits.
The iterative self-consistent reaction-field method: The refractive index of pure water
DEFF Research Database (Denmark)
Sylvester-Hvid, Kristian O.; Mikkelsen, K. V.; Ratner, M.A.
2011-01-01
We present different microscopic models for describing electromagnetic properties of condensed phases and the models involve iterative self-consistent procedures for calculating the properties. We report calculations of the frequency-dependent refractive index of pure water. We investigate...
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...
Catalyst dynamics: consequences for classical kinetic descriptions of reactors
DEFF Research Database (Denmark)
Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib
2001-01-01
The modelling of catalytic reactions/reactors has undergone great improvements since the introduction of empirical power-law kinetics in chemical reaction engineering and micro-kinetic models based on insight into the nature of elementary steps have appeared for many reactions. However, recent...... of the dynamical behaviour of some catalytic systems and discuss the corresponding Limitations in existing models for catalytic reactions and reactors. Catalytic reactors operated in non-steady-state are becoming more frequent in industry. The additional efforts needed to accurately simulate these types...... in situ studies and surface science investigations has brought added attention to the fact that catalysts may behave in a dynamic manner and reconstruct depending on the reaction conditions. This feature severely limits traditional kinetic descriptions. In the present paper, we present examples...
Self-consistent theory of transcriptional control in complex regulatory architectures
Brewster, Robert C.; Weinert, Franz M.; Phillips, Rob; Kegel, Willem K.
2017-01-01
Individual regulatory proteins are typically charged with the simultaneous regulation of a battery of different genes. As a result, when one of these proteins is limiting, competitive effects have a significant impact on the transcriptional response of the regulated genes. Here we present a general framework for the analysis of any generic regulatory architecture that accounts for the competitive effects of the regulatory environment by isolating these effects into an effective concentration parameter. These predictions are formulated using the grand-canonical ensemble of statistical mechanics and the fold-change in gene expression is predicted as a function of the number of transcription factors, the strength of interactions between the transcription factors and their DNA binding sites, and the effective concentration of the transcription factor. The effective concentration is set by the transcription factor interactions with competing binding sites within the cell and is determined self-consistently. Using this approach, we analyze regulatory architectures in the grand-canonical ensemble ranging from simple repression and simple activation to scenarios that include repression mediated by DNA looping of distal regulatory sites. It is demonstrated that all the canonical expressions previously derived in the case of an isolated, non-competing gene, can be generalised by a simple substitution to their grand canonical counterpart, which allows for simple intuitive incorporation of the influence of multiple competing transcription factor binding sites. As an example of the strength of this approach, we build on these results to present an analytical description of transcriptional regulation of the lac operon. PMID:28686609
Dipole response in 208Pb within a self-consistent multiphonon approach
Knapp, F.; Lo Iudice, N.; Veselý, P.; Andreozzi, F.; De Gregorio, G.; Porrino, A.
2015-11-01
Background: The electric dipole strength detected around the particle threshold and commonly associated with the pygmy dipole resonance offers unique information on neutron skin and symmetry energy, and is of astrophysical interest. The nature of such a resonance is still under debate. Purpose: We intend to describe the giant and pygmy resonances in 208Pb by enhancing their fragmentation with respect to the random-phase approximation. Method: We adopt the equation of motion phonon method to perform a fully self-consistent calculation in a space spanned by one-phonon and two-phonon basis states using an optimized chiral two-body potential. A phenomenological density-dependent term, derived from a contact three-body force, is added to get single-particle spectra more realistic than the ones obtained by using the chiral potential only. The calculation takes into full account the Pauli principle and is free of spurious center-of-mass admixtures. Results: We obtain a fair description of the giant resonance and obtain a dense low-lying spectrum in qualitative agreement with the experimental data. The transition densities as well as the phonon and particle-hole composition of the most strongly excited states support the pygmy nature of the low-lying resonance. Finally, we obtain realistic values for the dipole polarizability and the neutron skin radius. Conclusions: The results emphasize the role of the two-phonon states in enhancing the fragmentation of the strength in the giant resonance region and at low energy, consistently with experiments. For a more detailed agreement with the data, the calculation suggests the inclusion of the three-phonon states as well as a fine tuning of the single-particle spectrum to be obtained by a refinement of the nuclear potential.
Martínez-Veracoechea, Francisco J.
2009-03-10
A combination of particle-based simulations and self-consistent field theory (SCFT) is used to study the stabilization of multiple ordered bicontinuous phases in blends of a diblock copolymer (DBC) and a homopolymer. The double-diamond phase (DD) and plumber\\'s nightmare phase (P) were spontaneously formed in the range of homopolymer volume fraction simulated via coarse-grained molecular dynamics. To the best of our knowledge, this is the first time that such phases have been obtained in continuum-space molecular simulations of DBC systems. Though tentative phase boundaries were delineated via free-energy calculations, macrophase separation could not be satisfactorily assessed within the framework of particle-based simulations. Therefore, SCFT was used to explore the DBC/homopolymer phase diagram in more detail, showing that although in many cases two-phase coexistence of a DBC-rich phase and a homopolymer-rich phase does precede the stability of complex bicontinuous phases the DD phase can be stable in a relatively wide region of the phase diagram. Whereas the P phase was always metastable with respect to macrophase separation under the thermodynamic conditions explored with SCFT, it was sometimes nearly stable, suggesting that full stability could be achieved in other unexplored regions of parameter space. Moreover, even the predicted DD- and P-phase metastability regions were located significantly far from the spinodal line, suggesting that these phases could be observed in experiments as "long-lived" metastable phases under those conditions. This conjecture is also consistent with large-system molecular dynamics simulations that showed that the time scale of mesophase formation is much faster than that of macrophase separation. © 2009 American Chemical Society.
MultiSIMNRA: A computational tool for self-consistent ion beam analysis using SIMNRA
Energy Technology Data Exchange (ETDEWEB)
Silva, T.F., E-mail: tfsilva@if.usp.br [Instituto de Física da Universidade de São Paulo, Rua do Matão, trav. R 187, 05508-090 São Paulo (Brazil); Rodrigues, C.L. [Instituto de Física da Universidade de São Paulo, Rua do Matão, trav. R 187, 05508-090 São Paulo (Brazil); Mayer, M. [Max-Planck-Institut für Plasmaphysik, Boltzmannstr. 2, D-85748 Garching (Germany); Moro, M.V.; Trindade, G.F.; Aguirre, F.R.; Added, N.; Rizzutto, M.A.; Tabacniks, M.H. [Instituto de Física da Universidade de São Paulo, Rua do Matão, trav. R 187, 05508-090 São Paulo (Brazil)
2016-03-15
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.
Herman, Michael F.; Freed, Karl F.
1983-05-01
The self-consistent matrix propagator method of Laing and Freed is extended to treat semiclassical nonadiabatic scattering in the collinear atom-diatom system. Applications are made to a model system in which diabatic surfaces are parallel, so the nonadiabatic transitions are not well localized in space, thereby introducing difficulties in some previous nonadiabatic semiclassical methods. In the self-consistent matrix propagator method nonadiabatic transitions occur at the boundaries of Magnus regions, and the relative phases, associated with trajectories undergoing transitions at different boundaries, must accurately be determined. This necessitates the determination of the absolute phases of the uniformized classical S matrix, a phase which is unnecessary in single potential surface semiclassical scattering. Semiclassical calculations are compared with full close coupled quantum calculations of Schmalz. The agreement is very good even at relatively low energies. The largest errors enter, as anticipated, for highly classically forbidden transitions whose overall probabilities are, however, rather small. The self-consistent matrix propagator method becomes simpler to apply and more accurate as the total energy increases, i.e., as the fully quantum calculations become prohibitively large. The method has the physical appeal that the self-consistent trajectories follow essentially adiabatic surfaces in strongly interacting regions and diabatic surfaces in weakly interacting regions, with a self-consistent interpolation between these regions.
A Self-consistent and Spatially Dependent Model of the Multiband Emission of Pulsar Wind Nebulae
Lu, Fang-Wu; Gao, Quan-Gui; Zhang, Li
2017-01-01
A self-consistent and spatially dependent model is presented to investigate the multiband emission of pulsar wind nebulae (PWNe). In this model, a spherically symmetric system is assumed and the dynamical evolution of the PWN is included. The processes of convection, diffusion, adiabatic loss, radiative loss, and photon–photon pair production are taken into account in the electron’s evolution equation, and the processes of synchrotron radiation, inverse Compton scattering, synchrotron self-absorption, and pair production are included for the photon’s evolution equation. Both coupled equations are simultaneously solved. The model is applied to explain observed results of the PWN in MSH 15–52. Our results show that the spectral energy distributions (SEDs) of both electrons and photons are all a function of distance. The observed photon SED of MSH 15–52 can be well reproduced in this model. With the parameters obtained by fitting the observed SED, the spatial variations of photon index and surface brightness observed in the X-ray band can also be well reproduced. Moreover, it can be derived that the present-day diffusion coefficient of MSH 15–52 at the termination shock is {κ }0=6.6× {10}24 {{cm}}2 {{{s}}}-1, the spatial average has a value of \\bar{κ }=1.4× {10}25 {{cm}}2 {{{s}}}-1, and the present-day magnetic field at the termination shock has a value of {B}0=26.6 μ {{G}} and the spatial averaged magnetic field is \\bar{B}=14.9 μ {{G}}. The spatial changes of the spectral index and surface brightness at different bands are predicted.
Drivotin, O. I.; Ovsyannikov, D. A.
2016-09-01
A review of analytical solutions of the Vlasov equation for a beam of charged particles is given. These results are analyzed on the basis of a unified approach developed by the authors. In the context of this method, a space of integrals of motion is introduced in which the integrals of motion of particles are considered as coordinates. In this case, specifying a self-consistent distribution is reduced to defining a distribution density in this space. This approach allows us to simplify the construction and analysis of different self-consistent distributions. In particular, it is possible, in some cases, to derive new solutions by considering linear combinations of well-known solutions. This approach also makes it possible in many cases to give a visual geometric representation of self-consistent distributions in the space of integrals of motion.
Brown, Michael
2015-01-01
Approximations based on two-particle irreducible (2PI) effective actions (also known as $\\Phi$-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 t...
Screening of resonant magnetic perturbations taking into account a self-consistent electric field
Kaveeva, E.; Rozhansky, V.
2012-05-01
Steady-state screening of resonant magnetic perturbations (RMPs) in a tokamak is analysed taking into account a self-consistent electric field. On the one hand, the self-consistent radial electric field is determined by the balance of the electron radial conductivity in a stochastic magnetic field screened by the plasma and by the neoclassical ion conductivity. On the other hand, the parallel current of electrons, the radial projection of which is balanced by the ion current, determines the screening of RMPs. In this work, the self-consistent electric field and RMP screening are calculated. Two different regimes of screening are found: the ‘ion’ branch which corresponds to the negative radial electric field and the ‘electron’ branch for which the electric field is positive. Predictions of the model are compared with the experimental data and results of the simulation with various codes. The corresponding toroidal rotation and pump-out effect are discussed.
Quantum thermal transport through anharmonic systems: A self-consistent approach
He, Dahai; Thingna, Juzar; Wang, Jian-Sheng; Li, Baowen
2016-10-01
We propose a feasible and effective approach to study quantum thermal transport through anharmonic systems. The main idea is to obtain an effective harmonic Hamiltonian for the anharmonic system by applying the self-consistent phonon theory. By using the effective harmonic Hamiltonian, we study thermal transport within the framework of the nonequilibrium Green's function method using the celebrated Caroli formula. We corroborate our quantum self-consistent approach by using the quantum master equation that can deal with anharmonicity exactly, but is limited to the weak system-bath coupling regime. Finally, in order to demonstrate its strength, we apply the quantum self-consistent approach to study thermal rectification in a weakly coupled two-segment anharmonic system.
Self-consistent GW for a quasi-one-dimensional semiconductor
de Groot, H. J.; Bobbert, P. A.; van Haeringen, W.
1995-10-01
We present self-consistent GW calculations for a quasi-one-dimensional model semiconductor, using multipole representations for W, the screened interaction, and G, the electron Green function. In the case of G, we distinguish between the quasiparticle contribution and the so-called incoherent contribution. We consider various strengths of the external potential. For two different starting points of the self-consistency cycle, local-density approximation and Hartree-Fock, the band gaps converge to the same values. The self-consistent GW band gaps differ very little from the Hartree-Fock band gaps. There is considerable disagreement with quantum Monte Carlo calculations for the same model, indicating the importance of vertex corrections.
The influence of thermodynamic self-consistency on the phase behaviour of symmetric binary mixtures
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.
General description of quasiadiabatic dynamical phenomena near exceptional points
Milburn, Thomas J.; Doppler, Jörg; Holmes, Catherine A.; Portolan, Stefano; Rotter, Stefan; Rabl, Peter
2015-11-01
The appearance of so-called exceptional points in the complex spectra of non-Hermitian systems is often associated with phenomena that contradict our physical intuition. One example of particular interest is the state-exchange process predicted for an adiabatic encircling of an exceptional point. In this work we analyze this and related processes for the generic system of two coupled oscillator modes with loss or gain. We identify a characteristic system evolution consisting of periods of quasistationarity interrupted by abrupt nonadiabatic transitions and we present a qualitative and quantitative description of this switching behavior by connecting the problem to the phenomenon of stability loss delay. This approach makes accurate predictions for the breakdown of the adiabatic theorem as well as the occurrence of chiral behavior observed previously in this context and provides a general framework to model and understand quasiadiabatic dynamical effects in non-Hermitian systems.
Description of dynamics of stock prices by a Langevin approach
Institute of Scientific and Technical Information of China (English)
Huang Zi-Gang; Chen Yong; Zhang Yong; Wang Ying-Hai
2007-01-01
We have studied the Langevin description of stochastic dynamics of financial time series. A sliding-window algorithm is used for our analysis. We find that the fluctuation of stock prices can be understood from the view of a time-dependent drift force corresponding to the drift parameter in Langevin equation. It is revealed that the statistical results of the drift force estimated from financial time series can be approximately considered as a linear restoring force. We investigate the significance of this linear restoring force to the prices evolution from its two coefficients, the equilibrium position and the slope coefficient. The daily log-returns of S&P 500 index from 1950 to 1999 are especially analysed. The new simple form of the restoring force obtained both from mathematical and numerical analyses suggests that the Langevin approach can effectively present not only the macroscopical but also the detailed properties of the price evolution.
Self-consistent Maxwell-Bloch model of quantum-dot photonic-crystal-cavity lasers
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
Kim, Jung Min; Castañeda-Priego, Ramón; Liu, Yun; Wagner, Norman J.
2011-02-01
Understanding the mechanisms of clustering in colloids, nanoparticles, and proteins is of significant interest in material science and both chemical and pharmaceutical industries. Recently, using an integral equation theory formalism, Bomont et al. [J. Chem. Phys. 132, 184508 (2010)] studied theoretically the temperature dependence, at a fixed density, of the cluster formation in systems where particles interact with a hard-core double Yukawa potential composed of a short-range attraction and a long-range repulsion. In this paper, we provide evidence that the low-q peak in the static structure factor, frequently associated with the formation of clusters, is a common behavior in systems with competing interactions. In particular, we demonstrate that, based on a thermodynamic self-consistency criterion, accurate structural functions are obtained for different choices of closure relations. Moreover, we explore the dependence of the low-q peak on the particle number density, temperature, and potential parameters. Our findings indicate that enforcing thermodynamic self-consistency is the key factor to calculate both thermodynamic properties and static structure factors, including the low-q behavior, for colloidal dispersions with both attractive and repulsive interactions. Additionally, a simple analysis of the mean number of neighboring particles provides a qualitative description of some of the cluster features.
Ignatchenko, V. A.; Polukhin, D. S.; Tsikalov, D. S.
2017-10-01
A new self-consistent approximation proposed earlier, is compared with various existing approximations, as well as with a numerical simulation of solutions of the wave equation for a medium with one-dimensional inhomogeneities. The Green's function, found using the new approach, is the closest to the result obtained by the numerical simulation. The results of the work show that the new approach has undoubted advantages in the study of stochastic problems in media with longwave inhomogeneities. The new self-consistent approximation in some cases has advantages over a numerical method: a more rapid process of calculation and the possibility of consideration of three-dimensional problems.
Self-consistent Ginzburg-Landau theory for transport currents in superconductors
DEFF Research Database (Denmark)
Ögren, Magnus; Sørensen, Mads Peter; Pedersen, Niels Falsig
2012-01-01
We elaborate on boundary conditions for Ginzburg-Landau (GL) theory in the case of external currents. We implement a self-consistent theory within the finite element method (FEM) and present numerical results for a two-dimensional rectangular geometry. We emphasize that our approach can in princi......We elaborate on boundary conditions for Ginzburg-Landau (GL) theory in the case of external currents. We implement a self-consistent theory within the finite element method (FEM) and present numerical results for a two-dimensional rectangular geometry. We emphasize that our approach can...
Self-consistent phonons in MgSiO3 perovskite
Zhang, D.; Sun, T.; Wentzcovitch, R. M.
2012-12-01
There are numerous materials under conditions of interest for which MD is required but still too demanding for first principles. In these cases 1) phonon-phonon interactions are non-negligible, 2) the material is on the verge of mechanical and/or vibrational instabilities, 3) or the material is stabilized by anharmonic fluctuations at high temperatures. MD is suitable for investigating these states as intrinsic anharmonic effects caused by phonon-phonon interactions are naturally included, but the requirement on size and length of the simulations call for more efficient and accurate approaches for phase space sampling. Indeed, MD needs thousands of atoms and 10^4 to 10^5 picosenconds of simulations for thorough sampling of phase space and accurate free energy calculations (e.g. in thermodynamical integration method). Nevertheless, we note that none of these states can be physical-properly addressed by quasi-harmonic approximation (QHA) approach. This is because QHA overlooks the intrinsic harmonicity and only suits mechanically and dynamically stable phases with a limited range in temperature (Up to approximately 2/3 of the melting temperature). Recently, a new breed of methods for calculating anharmonic vibrational spectra has been developed. These methods use MD to extract phonon frequencies renormalized by phonon-phonon interactions (self-consistent phonons - SCPh). More than one procedure to extract SCPh frequencies has been introduced and applied to solids with lattice structures relatively simple compared to those of silicate minerals. Here, we developed an efficient approach that can offer SCPh dispersions in materials with complex crystal lattice structures containing tens of atoms per primitive cell. First-principles MD simulations on supercells containing hundreds of atoms permits the extraction of dynamical matrices and force-constant matrices that can be Fourier interpolated to produce SCPh dispersions. Thoroughly sampling of these dispersions
Dynamic behavior of micro-diaphragms and its characterized description
Institute of Scientific and Technical Information of China (English)
GE LiFeng
2009-01-01
Diaphragm structures with micron scale play a significant role in microtransducers and micro-nano devices,and the performance of these devices depends mainly on the dynamic behaviour of dia-phragms.Micro-diaphragms are treated commonly as membranes and in some cases as plates or plates in tension (called TD plates for short),but they also show in many cases the behaviour of plates in tension and supported by air spring (called TDK plates for short).Therefore,it is necessary to per-form systematic research on the dynamic behaviour of micro-diaphragms,and establish a character-ized mathematical description.This paper focuses on the TDK plates since they possess universality,gives the corresponding basic equations,and then derives analytical solutions of TDK circular plates under clamped and simply supported boundary conditions.This paper also gives a 3D plot represen-tation of characteristic curved surfaces,revealing the transition from the TDK and TD plate to the pure plate or pure membrane behaviour; and further uses the value φ to determine the property of dia-phragms.Its two extreme cases,I.e.Φ= 0 and φ=∞,correspond to pure plate or pure membrane,re-spectively.Thus,membrane,plate and TD plate can be treated as special cases of TDK plate.In addi-tion,this paper reveals that the presence of air-spring not only enhances the restoring force of dia-phragm such that increases its natural frequencies,but also results in the resonance of a dynamic system consisting of diaphragm and air-spring.These analytical and computational results are sig-nificant for the understanding of the operation mechanism of capacitive microtransducers and their optimized design.
Dynamic behavior of micro-diaphragms and its characterized description
Institute of Scientific and Technical Information of China (English)
无
2009-01-01
Diaphragm structures with micron scale play a significant role in microtransducers and micro-nano devices, and the performance of these devices depends mainly on the dynamic behaviour of diaphragms. Micro-diaphragms are treated commonly as membranes and in some cases as plates or plates in tension (called TD plates for short), but they also show in many cases the behaviour of plates in tension and supported by air spring (called TDK plates for short). Therefore, it is necessary to perform systematic research on the dynamic behaviour of micro-diaphragms, and establish a characterized mathematical description. This paper focuses on the TDK plates since they possess universality, gives the corresponding basic equations, and then derives analytical solutions of TDK circular plates under clamped and simply supported boundary conditions. This paper also gives a 3D plot representation of characteristic curved surfaces, revealing the transition from the TDK and TD plate to the pure plate or pure membrane behaviour; and further uses the value φ to determine the property of diaphragms. Its two extreme cases, i.e. φ = 0 and φ = ∞ , correspond to pure plate or pure membrane, respectively. Thus, membrane, plate and TD plate can be treated as special cases of TDK plate. In addition, this paper reveals that the presence of air-spring not only enhances the restoring force of diaphragm such that increases its natural frequencies, but also results in the resonance of a dynamic system consisting of diaphragm and air-spring. These analytical and computational results are significant for the understanding of the operation mechanism of capacitive microtransducers and their optimized design.
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 invest...... and qualitatively different from that found from calculations employingU-corrected (semi)local functionals.However we also find that the+U term cannot be used to correct the RPA’s poor description of the heat of formation of NiO....... 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...
Self-consistent 3D simulations of longitudinal halo in rf -linacs
Energy Technology Data Exchange (ETDEWEB)
Barnard, J J; Lund, S M; Ryne, R D
1998-08-19
In order to prevent activation of the beam pipe walls and components of a high power ion accelera- tor: beam loss must be minimized. Here we present self-consistent, 3D particle-in-cell simulations of longi- tudinally mismatched beams including the effects of rf non-linearities using parameters based on the Acceler- ator Production of Tritium linac design. In particular, we explore the evolution of the longitudinal halo distri- bution, i.e., the distribution of particles in longitudinal phase space with oscillation amplitudes significantly larger than amplitudes of particles in the main body or ''core'' of the beam. When a particle reaches a suf- ficiently large amplitude longitudinally it can he lost from the rf bucket and consequently loses synchro- nism with thr rf wave. Such particles will lose energy and so be poorly matched to the transverse focusing field and consequently can be lost transversely. We compare the present simulations in which all particles contribute self-consistently to the self-field to predic- tions of a core/test particle model in which the core distribution has uniformly distributed charge and does not evolve self-consistently. Effects of self-consistent, non-linear space-charge forces, non-linear rf focusing on envelope mismatch induced beam halo are explored through comparisons of both models.
Self-organization of polyurethane pre-polymers as studied by self-consistent field theory
Li, Feng; Tuinier, Remco; Casteren, Van Ilse; Tennebroek, Ronald; Overbeek, Ad; Leermakers, F.A.M.
2016-01-01
Using self-consistent field (SCF) theory, we studied the self-assembly characteristics of polyurethane pre-polymer dispersions in aqueous solutions. With a molecularly detailed model implementing the Scheutjens-Fleer discretization scheme, it is shown how the stability, equilibrium size, and inte
A self-consistent field study of a hydrocarbon droplet at the air-water interface
Hilz, E.; Leermakers, F.A.M.; Vermeer, A.W.P.
2012-01-01
A molecularly detailed self-consistent field (SCF) approach is applied to describe a sessile hydrocarbon droplet placed at the air–water interface. Predictions of the contact angle for macroscopic droplets follow from using Neumann's equation, wherein the macroscopic interfacial tensions are compute
Self-consistent Purcell factor and spontaneous topological transition in hyperbolic metamaterials
Krasikov, Sergey; Iorsh, Ivan V.
2016-10-01
In this work we develop a self-consistent approach for calculation of the Purcell factor and Lamb shift in highly dispersive hyperbolic metamaterial accounting for the effective dipole frequency shift. Also we theoretically predict the possibility of spontaneous topological transition, which occurs not due to the external change of the system parameters but only due to the Lamb shift.
Self-consistent Purcell factor and spontaneous topological transition in hyperbolic metamaterials
Krasikov, Sergey
2016-01-01
In this work we develop a self-consistent approach for calculation of the Purcell factor and Lamb shift in highly dispersive hyperbolic metamaterial accounting for the effective dipole frequency shift. Also we theoretically predict the possibility of spontaneous topological transition, which occurs not due to the external change of the system parameters but only due to the Lamb shift.
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)
DEFF Research Database (Denmark)
Zecevic, Miroslav; Pantleon, Wolfgang; A. Lebensohn, Ricardo
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 of ...
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-consistent tight-binding model of B and N doping in graphene
DEFF Research Database (Denmark)
Pedersen, Thomas Garm; Pedersen, Jesper Goor
2013-01-01
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...
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...
Conservation laws and self-consistent sources for a super-CKdV equation hierarchy
Energy Technology Data Exchange (ETDEWEB)
Li Li, E-mail: li07099@163.co [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)
2011-03-14
From the super-matrix Lie algebras, we consider a super-extension of the CKdV equation hierarchy in the present Letter, and propose the super-CKdV hierarchy with self-consistent sources. Furthermore, we establish the infinitely many conservation laws for the integrable super-CKdV hierarchy.
Subjective Confidence in Perceptual Judgments: A Test of the Self-Consistency Model
Koriat, Asher
2011-01-01
Two questions about subjective confidence in perceptual judgments are examined: the bases for these judgments and the reasons for their accuracy. Confidence in perceptual judgments has been claimed to rest on qualitatively different processes than confidence in memory tasks. However, predictions from a self-consistency model (SCM), which had been…
Salari, J.W.O.; Leermakers, F.A.M.; Klumperman, B.
2011-01-01
The assembly of sterically stabilized colloids at liquid–liquid interfaces is studied with the self-consistent field (SCF) theory using the discretization scheme that was developed by Scheutjens, Fleer, and co-workers. The model is based on a poly(methyl methacrylate) (pMMA) particle with poly(isobu
Subjective Confidence in Perceptual Judgments: A Test of the Self-Consistency Model
Koriat, Asher
2011-01-01
Two questions about subjective confidence in perceptual judgments are examined: the bases for these judgments and the reasons for their accuracy. Confidence in perceptual judgments has been claimed to rest on qualitatively different processes than confidence in memory tasks. However, predictions from a self-consistency model (SCM), which had been…
Dahlen, NE; Dahlen, Nils Erik
2005-01-01
We have calculated the self-consistent Green's function for a number of atoms and diatomic molecules. This Green's function is obtained from a conserving self-energy approximation, which implies that the observables calculated from the Green's functions agree with the macroscopic conservation laws f
Locally self-consistent Green’s function approach to the electronic structure problem
DEFF Research Database (Denmark)
Abrikosov, I.A.; Simak, S.I.; Johansson, B.;
1997-01-01
The locally self-consistent Green's function (LSGF) method is an order-N method for calculation of the electronic structure of systems with an arbitrary distribution of atoms of different kinds on an underlying crystal lattice. For each atom Dyson's equation is used to solve the electronic multiple...
Self-consistent-field calculations of proteinlike incorporations in polyelectrolyte complex micelles
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
Energy Technology Data Exchange (ETDEWEB)
Ferreira, L.S., E-mail: flidia@tecnico.ulisboa.pt [Center of Physics and Engineering of Advanced Materials, CeFEMA, and Departamento de Física, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, P1049-001 Lisbon (Portugal); Maglione, E. [Dipartimento di Fisica e Astronomia “G. Galilei”, Via Marzolo 8, I-35131 Padova (Italy); Istituto Nazionale di Fisica Nucleare, Padova (Italy); Ring, P. [Physik Department der Technischen Universität München, D-85748 Garching (Germany)
2016-02-10
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.
DEFF Research Database (Denmark)
Ruud, Kenneth; Helgaker, Trygve; Kobayashi, Rika
1994-01-01
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...
Jiang, Ying; Chen, Jeff Z. Y.
2013-10-01
This paper concerns establishing a theoretical basis and numerical scheme for studying the phase behavior of AB diblock copolymers made of wormlike chains. The general idea of a self-consistent field theory is the combination of the mean-field approach together with a statistical weight that describes the configurational properties of a polymer chain. In recent years, this approach has been extensively used for structural prediction of block copolymers, based on the Gaussian-model description of a polymer chain. The wormlike-chain model has played an important role in the description of polymer systems, covering the semiflexible-to-rod crossover of the polymer properties and the highly stretching regime, which the Gaussian-chain model has difficulties to describe. Although the idea of developing a self-consistent field theory for wormlike chains could be traced back to early development in polymer physics, the solution of such a theory has been limited due to technical difficulties. In particular, a challenge has been to develop a numerical algorithm enabling the calculation of the phase diagram containing three-dimensional structures for wormlike AB diblock copolymers. This paper describes a computational algorithm that combines a number of numerical tricks, which can be used for such a calculation. A phase diagram covering major parameter areas was constructed for the wormlike-chain system and reported by us, where the ratio between the total length and the persistence length of a constituent polymer is suggested as another tuning parameter for the microphase-separated structures; all detailed technical issues are carefully addressed in the current paper.
Fully converged plane-wave-based self-consistent G W calculations of periodic solids
Cao, Huawei; Yu, Zhongyuan; Lu, Pengfei; Wang, Lin-Wang
2017-01-01
The G W approximation is a well-known method to obtain the quasiparticle and spectral properties of systems ranging from molecules to solids. In practice, G W calculations are often employed with many different approximations and truncations. In this work, we describe the implementation of a fully self-consistent G W approach based on the solution of the Dyson equation using a plane wave basis set. Algorithmic, numerical, and technical details of the self-consistent G W approach are presented. The fully self-consistent G W calculations are performed for GaAs, ZnO, and CdS including semicores in the pseudopotentials. No further approximations and truncations apart from the truncation on the plane wave basis set are made in our implementation of the G W calculation. After adopting a special potential technique, a ˜100 Ry energy cutoff can be used without the loss of accuracy. We found that the self-consistent G W (sc-G W ) significantly overestimates the bulk band gaps, and this overestimation is likely due to the underestimation of the macroscopic dielectric constants. On the other hand, the sc-G W accurately predicts the d -state positions, most likely because the d -state screening does not sensitively depend on the macroscopic dielectric constant. Our work indicates the need to include the high-order vertex term in order for the many-body perturbation theory to accurately predict the semiconductor band gaps. It also sheds some light on why, in some cases, the G0W0 bulk calculation is more accurate than the fully self-consistent G W calculation, because the initial density-functional theory has a better dielectric constant compared to experiments.
Self-consistent modelling of line-driven hot-star winds with Monte Carlo radiation hydrodynamics
Noebauer, U M
2015-01-01
Radiative pressure exerted by line interactions is a prominent driver of outflows in astrophysical systems, being at work in the outflows emerging from hot stars or from the accretion discs of cataclysmic variables, massive young stars and active galactic nuclei. In this work, a new radiation hydrodynamical approach to model line-driven hot-star winds is presented. By coupling a Monte Carlo radiative transfer scheme with a finite-volume fluid dynamical method, line-driven mass outflows may be modelled self-consistently, benefiting from the advantages of Monte Carlo techniques in treating multi-line effects, such as multiple scatterings, and in dealing with arbitrary multidimensional configurations. In this work, we introduce our approach in detail by highlighting the key numerical techniques and verifying their operation in a number of simplified applications, specifically in a series of self-consistent, one-dimensional, Sobolev-type, hot-star wind calculations. The utility and accuracy of our approach is dem...
Hahn, Y. K.
2014-12-01
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.
Towards three-dimensional continuum models of self-consistent along-strike megathrust segmentation
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.
Vlasov - Maxwell, Self-consistent Electromagnetic Wave Emission Simulations in the Solar Corona
Tsiklauri, David
2010-12-01
1.5D Vlasov - Maxwell simulations are employed to model electromagnetic emission generation in a fully self-consistent plasma kinetic model for the first time in the context of solar physics. The simulations mimic the plasma emission mechanism and Larmor-drift instability in a plasma thread that connects the Sun to Earth with the spatial scales compressed appropriately. The effects of spatial density gradients on the generation of electromagnetic radiation are investigated. It is shown that a 1.5D inhomogeneous plasma with a uniform background magnetic field directed transverse to the density gradient is aperiodically unstable to the Larmor-drift instability. The latter results in a novel effect of generation of electromagnetic emission at plasma frequency. The generated perturbations consist of two parts: i) non-escaping (trapped) Langmuir type oscillations, which are localised in the regions of density inhomogeneity, and are highly filamentary, with the period of appearance of the filaments close to electron plasma frequency in the dense regions; and ii) escaping electromagnetic radiation with phase speeds close to the speed of light. When the density gradient is removed ( i.e. when plasma becomes stable to the Larmor-drift instability) and a low density super-thermal, hot beam is injected along the domain, in the direction perpendicular to the magnetic field, the plasma emission mechanism generates non-escaping Langmuir type oscillations, which in turn generate escaping electromagnetic radiation. It is found that in the spatial location where the beam is injected, standing waves, oscillating at the plasma frequency, are excited. These can be used to interpret the horizontal strips (the narrow-band line emission) observed in some dynamical spectra. Predictions of quasilinear theory are: i) the electron free streaming and ii) the long relaxation time of the beam, in accord with the analytic expressions. These are corroborated via direct, fully-kinetic simulation
Energy Technology Data Exchange (ETDEWEB)
Batista, Enrique R [Los Alamos National Laboratory; Sproviero, Eduardo M [YALE UNIV; Newcomer, Michael [YALE UNIV; Gascon, Jose A [YALE UNIV; Batista, Victor S [YALE UNIV
2008-01-01
The combination of quantum mechanics and molecular mechanics (QM/MM) is one of the most promising approaches to study the structure, function, and properties of proteins and nucleic acids. However, there some instances in which the limitations of either the MM (lack of a proper electronic description) or QM (limited to a few number of atoms) methods prevent a proper description of the system. To address this issue, we review here our approach to fine-tune the structure of biological systems using post-QM/MM refinements. These protocols are based on spectroscopy data, and/or partitioning of the system to extend the QM description to a larger region of a protein. We illustrate these methodologies through applications to several biomolecules, which were pre-optimized at the QM/MM level and then further refined using postQM/MM refinement methodologies: mod(QM/MM), which refines the atomic charges of the residues included in the MM region accounting for polarization effects; mod(QM/MM)-opt that partition the MM region in smaller parts and optimizes each part in an iterative. self-consistent way, and the Polarized-Extended X-Ray Absorption Fine Structure (P-EXAFS) fitting procedure, which fine-tune the atomic coordinates to reproduce experimental polarized EXAFS spectra. The first two techniques were applied to the guanine quadruplex. while the P-EXAFS refinement was applied to the oxygen evolving complex of photosystem II.
Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST
Energy Technology Data Exchange (ETDEWEB)
LLNL; Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.
2012-04-09
To predict the evolution of electron clouds and their effect on the beam, the high energy physics community has relied so far on the complementary use of 'buildup' and 'single/multi-bunch instability' reduced descriptions. The former describes the evolution of electron clouds at a given location in the ring, or 'station', under the influence of prescribed beams and external fields [1], while the latter (sometimes also referred as the 'quasi-static' approximation [2]) follows the interaction between the beams and the electron clouds around the accelerator with prescribed initial distributions of electrons, assumed to be concentrated at a number of discrete 'stations' around the ring. Examples of single bunch instability codes include HEADTAIL [3], QuickPIC [4, 5], and PEHTS [6]. By contrast, a fully self-consistent approach, in which both the electron cloud and beam distributions evolve simultaneously under their mutual influence without any restriction on their relative motion, is required for modeling the interaction of high-intensity beams with electron clouds for heavy-ion beam-driven fusion and warm-dense matter science. This community has relied on the use of Particle-In-Cell (PIC) methods through the development and use of the WARP-POSINST code suite [1, 7, 8]. The development of novel numerical techniques (including adaptive mesh refinement, and a new 'drift-Lorentz' particle mover for tracking charged particles in magnetic fields using large time steps) has enabled the first application of WARP-POSINST to the fully self-consistent modeling of beams and electron clouds in high energy accelerators [9], albeit for only a few betatron oscillations. It was recently observed [10] that there exists a preferred frame of reference which minimizes the number of computer operations needed to simulate the interaction of relativistic objects. This opens the possibility of reducing the cost of fully self-consistent
Self-consistent approximation to the solution of the Bethe-Salpeter equation
Energy Technology Data Exchange (ETDEWEB)
Crawford, G.A. (Department of Physics and Astronomy, University of Massachusetts, Amherst, MA (USA)); Thaler, R.M. (Department of Physics, Case Western Reserve University, Cleveland, OH (USA) Los Alamos National Laboratory, Mail Stop B243, Los Alamos, NM (USA))
1990-07-01
A technique for the approximate solution of the Bethe-Salpeter equation is examined. The technique requires the solution of a pair of coupled equations for the relative-momentum and relative-energy dependence of the relativistic {ital T} matrix. The solutions obey a self-consistency requirement as well as the usual elastic-unitarity constraint. It is also shown that the approximate {ital T} matrix is stable under a single iteration in the exact four-dimensional equation at certain kinematic points, including the fully on-shell point. A model problem with an exactly solvable separable interaction is examined and exact, approximate, as well as three-dimensional reduction results are compared. The phase shifts calculated in this self-consistent approximation scheme are found to be in excellent agreement with the exact phase shifts.
Self-consistent approximation to the solution of the Bethe-Salpeter equation
Crawford, G. A.; Thaler, R. M.
1990-07-01
A technique for the approximate solution of the Bethe-Salpeter equation is examined. The technique requires the solution of a pair of coupled equations for the relative-momentum and relative-energy dependence of the relativistic T matrix. The solutions obey a self-consistency requirement as well as the usual elastic-unitarity constraint. It is also shown that the approximate T matrix is stable under a single iteration in the exact four-dimensional equation at certain kinematic points, including the fully on-shell point. A model problem with an exactly solvable separable interaction is examined and exact, approximate, as well as three-dimensional reduction results are compared. The phase shifts calculated in this self-consistent approximation scheme are found to be in excellent agreement with the exact phase shifts.
Losa, C; Dossing, T; Vigezzi, E; Broglia, R A
2010-01-01
We present a calculation of the properties of vibrational states in deformed, axially--symmetric even--even nuclei, within the framework of a fully self--consistent Quasparticle Random Phase Approximation (QRPA). The same Skyrme energy density and density-dependent pairing functionals are used to calculate the mean field and the residual interaction in the particle-hole and particle-particle channels. We have tested our software in the case of spherical nuclei against fully self consistent calculations published in the literature, finding excellent agreement. We investigate the consequences of neglecting the spin-orbit and Coulomb residual interactions in QRPA. Furthermore we discuss the improvement obtained in the QRPA result associated with the removal of spurious modes. Isoscalar and isovector responses in the deformed ${}^{24}{}^{-}{}^{26}$Mg, ${}^{34}$Mg isotopes are presented and compared to experimental findings.
Third minima in thorium and uranium isotopes in the self-consistent theory
McDonnell, J D; Sheikh, J A
2013-01-01
Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with di-molecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict shallow third minima. Purpose: We study the isentropic potential energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects. We also investigate the interpretation of third minima in terms of di-molecular (cluster) configurations. Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider several Skyrme energy density functionals, including traditional functionals such as SkM* and a ...
A self-consistent approach to the Wigner-Seitz treatment of soliton matter
Weber, U; Weber, Urban; Govern, Judith A. Mc
1998-01-01
We propose a self-consistant approach to the treatment of nuclear matter as a crystal of solitons in the Wigner-Seitz approximation. Specifically, we use a Bloch-like boundary condition on the quarks at the edge of a spherical cell which allows the dispersion relation for a given radius to be calculated self-consistently along with the meson fields; in previous work some ansatz for the dispersion relation has always been an input. Results in all models are very sensitive to the form of the dispersion relation, so our approach represents a significant advance. We apply the method to both the Friedberg Lee model and the chiral quark-meson model of Birse and Banerjee. Only the latter shows short range repulsion; in the former the transition to a quark plasma occurs at unrealistically low densities.
Self-Consistent Sources for Integrable Equations Via Deformations of Binary Darboux Transformations
Chvartatskyi, Oleksandr; Dimakis, Aristophanes; Müller-Hoissen, Folkert
2016-08-01
We reveal the origin and structure of self-consistent source extensions of integrable equations from the perspective of binary Darboux transformations. They arise via a deformation of the potential that is central in this method. As examples, we obtain in particular matrix versions of self-consistent source extensions of the KdV, Boussinesq, sine-Gordon, nonlinear Schrödinger, KP, Davey-Stewartson, two-dimensional Toda lattice and discrete KP equation. We also recover a (2+1)-dimensional version of the Yajima-Oikawa system from a deformation of the pKP hierarchy. By construction, these systems are accompanied by a hetero binary Darboux transformation, which generates solutions of such a system from a solution of the source-free system and additionally solutions of an associated linear system and its adjoint. The essence of all this is encoded in universal equations in the framework of bidifferential calculus.
Self-consistent tight-binding study of low-index titanium surfaces
Erdin, Serkan; Lin, You; Halley, J. Woods
2005-07-01
We report development of a self-consistent tight-binding (SCTB) model for metallic titanium and its use to simulate relaxed, self-consistent low-index surfaces of hcp titanium. We find oscillations in atomic plane separation and electronic density as a function of depth below the surface that do not stabilize until the supercell slab used in the calculation is more than ten layers deep. The SCTB model can only give stable, structures and reasonable surface structures and energies if multipole (particularly dipole) moments are allowed to be induced at the atomic sites and if the first-principles data base includes calculations on short wave length (“frozen phonon”) distortions of the bulk unit cell.
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group.
Ma, Yingjin; Knecht, Stefan; Keller, Sebastian; Reiher, Markus
2017-06-13
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (J. Chem. Phys. 1985, 82, 5053), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and superconfiguration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure.
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
Ma, Yingjin; Keller, Sebastian; Reiher, Markus
2016-01-01
We present a matrix-product state (MPS)-based quadratically convergent density-matrix renormalization group self-consistent-field (DMRG-SCF) approach. Following a proposal by Werner and Knowles (JCP 82, 5053, (1985)), our DMRG-SCF algorithm is based on a direct minimization of an energy expression which is correct to second-order with respect to changes in the molecular orbital basis. We exploit a simultaneous optimization of the MPS wave function and molecular orbitals in order to achieve quadratic convergence. In contrast to previously reported (augmented Hessian) Newton-Raphson and super-configuration-interaction algorithms for DMRG-SCF, energy convergence beyond a quadratic scaling is possible in our ansatz. Discarding the set of redundant active-active orbital rotations, the DMRG-SCF energy converges typically within two to four cycles of the self-consistent procedure
Self-consistent approach for Bose-condensed atoms in optical lattices
Directory of Open Access Journals (Sweden)
V.I. Yukalov
2013-06-01
Full Text Available Bose atoms in optical lattices are considered at low temperatures and weak interactions, when Bose-Einstein condensate is formed. A self-consistent approach, based on the use of a representative statistical ensemble, is employed, guaranteeing a gapless spectrum of collective excitations and the validity of conservation laws. In order to show that the approach is applicable to both weak and tight binding, the problem is treated in the Bloch as well as in the Wannier representations. Both these ways result in similar expressions that are compared for the self-consistent Hartree-Fock-Bogolubov approximation. A convenient general formula for the superfluid fraction of atoms in an optical lattice is derived.
Self-consistent Ornstein-Zernike approximation for molecules with soft cores.
Høye, J S; Reiner, A
2006-09-14
The self-consistent Ornstein-Zernike approximation (SCOZA) is an accurate liquid state theory. So far it has been tied to interactions composed of hard core repulsion and long-range attraction, whereas real molecules have soft core repulsion at short distances. In the present work, this is taken into account through the introduction of an effective hard core with a diameter that depends upon temperature only. It is found that the contribution to the configurational internal energy due to the repulsive reference fluid is of prime importance and must be included in the thermodynamic self-consistency requirement on which SCOZA is based. An approximate but accurate evaluation of this contribution relies on the virial theorem to gauge the amplitude of the pair distribution function close to the molecular surface. Finally, the SCOZA equation is transformed by which the problem is reformulated in terms of the usual SCOZA with fixed hard core reference system and temperature-dependent interaction.
Dahlen, Nils Erik; van Leeuwen, Robert
2005-04-22
We have calculated the self-consistent Green's function for a number of atoms and diatomic molecules. This Green's function is obtained from a conserving self-energy approximation, which implies that the observables calculated from the Green's functions agree with the macroscopic conservation laws for particle number, momentum, and energy. As a further consequence, the kinetic and potential energies agree with the virial theorem, and the many possible methods for calculating the total energy all give the same result. In these calculations we use the finite temperature formalism and calculate the Green's function on the imaginary time axis. This allows for a simple extension to nonequilibrium systems. We have compared the energies from self-consistent Green's functions to those of nonselfconsistent schemes and also calculated ionization potentials from the Green's functions by using the extended Koopmans' theorem.
Non-Perturbative Self-Consistent Model in SU(N Gauge Field Theory
Directory of Open Access Journals (Sweden)
Koshelkin A.V.
2012-06-01
Full Text Available Non-perturbative quasi-classical model in a gauge theory with the Yang-Mills (YM field is developed. The self-consistent solutions of the Dirac equation in the SU(N gauge field, which is in the eikonal approximation, and the Yang-Mills (YM equations containing the external fermion current are solved. It shown that the developed model has the self-consistent solutions of the Dirac and Yang-Mills equations at N ≥ 3. In this way, the solutions take place provided that the fermion and gauge fields exist simultaneously, so that the fermion current completely compensates the current generated by the gauge field due to self-interaction of it.
Globular structures of a helix-coil copolymer: Self-consistent treatment
Nowak, C.; Rostiashvili, V. G.; Vilgis, T. A.
2007-01-01
A self-consistent-field theory was developed in the grand canonical ensemble formulation to study transitions in a helix-coil multiblock globule. Helical and coil parts are treated as stiff rods and self-avoiding walks of variable lengths correspondingly. The resulting field theory takes, in addition to the conventional Zimm-Bragg, [J. Chem. Phys. 31, 526 (1959)] parameters, also three-dimensional interaction terms into account. The appropriate differential equations which determine the self-consistent fields were solved numerically with finite element method. Three different phase states are found: open chain, amorphous globule, and nematic liquid-crystalline (LC) globule. The LC-globule formation is driven by the interplay between the hydrophobic helical segment attraction and the anisotropic globule surface energy of an entropic nature. The full phase diagram of the helix-coil copolymer was calculated and thoroughly discussed. The suggested theory shows a clear interplay between secondary and tertiary structures in globular homopolypeptides.
Self-consistent retardation in a three-dimensional relativistic equation
Energy Technology Data Exchange (ETDEWEB)
Crawford, G.A.; Thaler, R.M.
1988-12-01
A new technique for approximating solutions of the two-body Bethe-Salpeter equation is presented. Coupled equations for the relative energy dependence and the relative three-momentum dependence of the relativistic T matrix are derived. These equations are solved self consistently for the Wick-rotated T matrix in a simple model problem and the numerical results are compared with exact as well as usual three-dimensional reduction results.
Comparison of Self-Consistent Skyrme and Gogny Calculations for Light Hg Isotopes
Warda, M; Próchniak, L
2009-01-01
The ground-state properties of neutron-deficient Hg isotopes have been investigated by the constrained self-consistent Hartree-Fock-Bogoliubov approach with the Skyrme and Gogny effective forces. In the case of the Skyrme interaction we h ave also applied the Hartree-Fock+BCS model with the state-dependent $\\delta$-pairing interaction. Potential energy surfaces and pairing properties have been compared for the both types of forces.
Self-consistent electric field effect on electron transport of ECH plasmas
Energy Technology Data Exchange (ETDEWEB)
Chan, V.S. [General Atomics, San Diego, CA (United States); Murakami, S.
1999-02-01
An algorithm is proposed which treats the ECH generated potential in a self-consistent way, by extending the Monte-Carlo Fokker-Planck method used by Murakami [S. Murakami et al., Proc. 17th IAEA Fusion Energy Conference, Yokohama, 1998 (International Atomic Energy Agency, Vienna, in press), paper CN-69/TH2/1]. The additional physics is expected to influence the transport of both thermal and suprathermal electrons in a helical toroidal system. (author)
Self-consistent solitons for vacuum decay in radiatively generated potentials
Garbrecht, Bjorn
2015-01-01
We use a Green's function approach in order to develop a method for calculating the tunneling rate between radiatively-generated non-degenerate vacua. We apply this to a model that exhibits spontaneous symmetry breaking via the Coleman-Weinberg mechanism, where we determine the self-consistent tunneling configuration and illustrate the impact of gradient effects that arise from accounting for the underlying space-time inhomogeneity.
Self-consistent solitons for vacuum decay in radiatively generated potentials
Garbrecht, Björn; Millington, Peter
2015-12-01
We use a Green's function approach in order to develop a method for calculating the tunneling rate between radiatively generated nondegenerate vacua. We apply this to a model that exhibits spontaneous symmetry breaking via the Coleman-Weinberg mechanism, where we determine the self-consistent tunneling configuration and illustrate the impact of gradient effects that arise from accounting for the underlying space-time inhomogeneity.
Self-consistent study on the damping rates of fast moving particles in QGP
Institute of Scientific and Technical Information of China (English)
侯德富; 李家荣
1996-01-01
A self-consistent calculation method about the damping rates of fast moving particles in QCP is proposed within the real time finite temperature QCD formalism.And the infrared divergence in the naive calculation is overcome without adding by hand a magnetic screening mass as the infrared cutoff.For weak coupling QCD toe damping rates of the fast moving gluon and quark are obtained and their relaxation times in RICH and LHC scales are estimated.
Magnetic field generation from Self-Consistent collective neutrino-plasma interactions
Energy Technology Data Exchange (ETDEWEB)
Brizard, A.J.; Murayama H.; Wurtele, J.S.
1999-11-24
A new Lagrangian formalism for self-consistent collective neutrino-plasma interactions is presented in which each neutrino species is described as a classical ideal fluid. The neutrino-plasma fluid equations are derived from a covariant relativistic variational principle in which finite-temperature effects are retained. This new formalism is then used to investigate the generation of magnetic fields and the production of magnetic helicity as a result of collective neutrino-plasma interactions.
Generalized Volterra lattices: Binary Darboux transformations and self-consistent sources
Müller-Hoissen, F.; Chvartatskyi, O.; Toda, K.
2017-03-01
We study two families of matrix versions of generalized Volterra (or Bogoyavlensky) lattice equations. For each family, the equations arise as reductions of a partial differential-difference equation in one continuous and two discrete variables, which is a realization of a general integrable equation in bidifferential calculus. This allows to derive a binary Darboux transformation and also self-consistent source extensions via general results of bidifferential calculus. Exact solutions are constructed from the simplest seed solutions.
Hot neutron matter from a Self-Consistent Green's Functions approach
Rios, A; Vidaña, I
2008-01-01
A systematic study of the microscopic and thermodynamical properties of pure neutron matter at finite temperature within the Self-Consistent Green's Function approach is performed. The model dependence of these results is analyzed by both comparing the results obtained with two different microscopic interactions, the CD-BONN and the Argonne V18 potentials, and by analyzing the results obtained with other approaches, such as the Brueckner--Hartree--Fock approximation, the variational approach and the virial expansion.
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.
2012-01-01
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized non-orthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, only uses two-center integrals, and has a theoretical scaling of order O(N^3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference planewaves cal...
Using open sidewalls for modelling self-consistent lithosphere subduction dynamics
Chertova, M.V.; Geenen, T.; van den Berg, A.; Spakman, W.
2012-01-01
Subduction modelling in regional model domains, in 2-D or 3-D, is commonly performed using closed (impermeable) vertical boundaries. Here we investigate the merits of using open boundaries for 2-D modelling of lithosphere subduction. Our experiments are focused on using open and closed (free
Energy Technology Data Exchange (ETDEWEB)
Brown, Michael, E-mail: michael.brown6@my.jcu.edu.au; Whittingham, Ian, E-mail: ian.whittingham@jcu.edu.au
2015-11-15
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.
A self-consistent determination of the RVB and SC gaps in the YRZ ansatz
Rao, Zi-Ye; Wang, Xiao-Min; Jiang, Hong-Min
2017-03-01
A correct understanding of the origin of the pseudogap in high temperature (high-T c) cuprate superconductors is considered to be a peripheral breakthrough in the understanding of the microscopic mechanism of the high-T c superconductivity. Yang-Rice-Zhang (YRZ) ansatz is an important phenomenological theory to describe the phenomenon of pseudogap. However, in the framework of YRZ, the pseudogap (resonant valence bond (RVB) gap) and the superconducting (SC) gap are unable to have a self-consistent determination at different doping concentrations, and this severely limits the application of the YRZ ansatz. Based on the YRZ ansatz, this study develops a technical method to determine the RVB and SC gaps in a self-consistent manner. It is revealed that the self-consistent calculations of the doping dependence of RVB, SC gaps and spectral function are not only consistent with the empirical gap formula in the YRZ framework, but also consistent with the doping evolution of the Fermi surface observed in the angle-resolved photoemission spectroscopy (ARPES) experiments. Our method will greatly extend the applications of the YRZ ansatz, and will deepen our understanding of the origin of pseudogap as well as the mechanism of high-T c superconductivity.
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.
Quantal self-consistent cranking model for monopole excitations in even-even light nuclei
Gulshani, P
2014-01-01
In this article, we derive a quantal self-consistent time-reversal invariant cranking model for isoscalar monopole excitation coupled to intrinsic motion in even-even light nuclei. The model uses a wavefunction that is a product of monopole and intrinsic wavefunctions and a constrained variational method to derive, from a many-particle Schrodinger equation, a pair of coupled self-consistent cranking-type Schrodinger equations for the monopole and intrinsic systems. The monopole and intrinsic wavefunctions are coupled to each other by the two cranking equations and their associated parameters and by two constraints imposed on the intrinsic system. For an isotropic Nilsson shell model and an effective residual two-body interaction, the two coupled cranking equations are solved in the Tamm Dancoff approximation. The strength of the interaction is determined from a Hartree-Fock self-consistency argument. The excitation energy of the first excited state is determined and found to agree closely with those observed ...
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 ra...... surface energies in close agreement with values derived from surface tensions of the liquid metals, and work functions that deviate less than 10% from the experimental values.......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...
Self-Consistent Density Functional Including Long-Range van der Waals Interactions
Ferri, Nicola; Distasio, Robert A., Jr.; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre
2013-03-01
Van der Waals (vdW) interactions are significant for a wide variety of systems, from noble-gas dimers to organic/inorganic interfaces. The long-range vdW energy is a tiny fraction (0.001%) of the total energy, hence it is typically assumed not to change electronic properties. Although the vdW-DF functional includes the effect of vdW energy on electronic structure, the influence of ``true'' long-range vdW interactions is difficult to assess since a significant part of vdW-DF energy arises from short distances. Here, we present a self-consistent (SC) implementation of the long-range Tkatchenko-Scheffler (TS) functional, including its extension to surfaces. The analysis of self-consistency for rare-gas dimers allows us to reconcile two different views on vdW interactions: (i) Feynman's view that claims changes in the electron density and (ii) atoms separated by infinite barrier. In agreement with previous work, we find negligible contribution from self-consistency in the structure and stability of vdW-bound complexes. However, a closer look at organic/inorganic interfaces reveals notable modification of energy levels when using the SC-TS vdW density functional.
Zapp, Edward Neal
Simulation of energetic, colliding nuclear systems at energies between 100 AMeV and 5 AGeV has utility in fields as diverse as the design and construction of fundamental particle physics experiments, patient treatment by radiation exposure, and in the protection of astronaut crews from the risks of exposure to natural radiation sources during spaceflight. Descriptions of these colliding systems which are derived from theoretical principles are necessary in order to provide confidence in describing systems outside the scope of existing data, which is sparse. The system size and velocity dictate descriptions which include both special relativistic and quantum effects, and the currently incomplete state of understanding with respect to the basic processes at work within nuclear matter dictate that any description will exist at some level of approximation. Models commonly found in the literature employ approximations to theory which lead to simulation results which demonstrate departure from fundamental physical principles, most notably conservation of system energy. The HMD (Hamiltonian Molecular Dynamics) mode is developed as a phase-space description of colliding nuclear system on the level of hadrons, inclusive of the necessary quantum and relativistic elements. Evaluation of model simulations shows that the HMD model shows the necessary conservations throughout system simulation. HMD model predictions are compared to both the RQMD (Relativistic Quantum Molecular Dynamics) and JQMD (Jaeri-Quantum Molecular Dynamics) codes, both commonly employed for the purpose of simulating nucleus-nucleus collisions. Comparison is also provided between all three codes and measurement. The HMD model is shown to perform well in light of both measurement and model calculation, while providing for a physically self-consistent description of the system throughout.
Self-consistent spectra from GRMHD simulations with radiative cooling A link to reality for Sgr A*
Drappeau, Samia; Dibi, Salomé; Markoff, Sera; Fragile, Chris
2011-02-01
Cosmos++ (Anninos et al. 2005) is one of the first fully relativistic magneto-hydro-dynamical (MHD) codes that can self-consistently account for radiative cooling, in the optically thin regime. As the code combines a total energy conservation formulation with a radiative cooling function, we have now the possibility to produce spectra energy density from these simulations and compare them to data. In this paper, we present preliminary results of spectra calculated using the same cooling functions from 2D Cosmos++ simulations of the accretion flow around Sgr A*. The simulation parameters were designed to roughly reproduce Sgr A*'s behavior at very low (10-8-10-7 Msolar/yr) accretion rate, but only via spectra can we test that this has been achieved.
Self-consistent spectra from GRMHD simulations with radiative cooling: A link to reality for Sgr A
Drappeau, S.; Dibi, S.; Dexter, J.; Markoff, S.; Fragile, P. C.
2011-12-01
Cosmos++ (Anninos et al., 2005) is one of the first fully relativistic magneto-hydro-dynamical (MHD) codes that can self-consistently account for radiative cooling, in the optically thin regime. As the code combines a total energy conservation formulation with a radiative cooling function, we have now the possibility to produce spectra energy density from these simulations and compare them to data. In this paper, we present preliminary results of spectra calculated using the same cooling functions from 2D Cosmos++ simulations of the accretion flow around Sgr A*. The simulation parameters were designed to roughly reproduce Sgr A*'s behavior at very low ( 10^{-8}-10^{-7} M_{⊙}/yr) accretion rate, but only via spectra can we test that this has been achieved.
Joshi, R. P.; Mishra, A.; Hu, Q.; Schoenbach, K. H.; Pakhomov, A.
2007-06-01
Simulation studies are presented that probe the possibility of using high-field (>100kV/cm) , short-duration (˜50ns) electrical pulses for nonthermal and reversible cessation of biological electrical signaling pathways. This would have obvious applications in neurophysiology, clinical research, neuromuscular stimulation therapies, and even nonlethal bioweapons development. The concept is based on the creation of a sufficiently high density of pores on the nerve membrane by an electric pulse. This modulates membrane conductance and presents an effective “electrical short” to an incident voltage wave traveling across a nerve. Net blocking of action potential propagation can then result. A continuum approach based on the Smoluchowski equation is used to treat electroporation. This is self-consistently coupled with a distributed circuit representation of the nerve dynamics. Our results indicate that poration at a single neural segment would be sufficient to produce an observable, yet reversible, effect.
Self-consistency of a heterogeneous continuum porous medium representation of a fractured medium
Energy Technology Data Exchange (ETDEWEB)
Hoch, A.R.; Jackson, C.P.; Todman, S. [AEA Technology, Harwell, Oxon (United Kingdom)
1998-09-01
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 calculations of optical properties of type I and type II quantum heterostructures
Shuvayev, Vladimir A.
In this Thesis the self-consistent computational methods are applied to the study of the optical properties of semiconductor nanostructures with one- and two-dimensional quantum confinements. At first, the self-consistent Schrodinger-Poisson system of equations is applied to the cylindrical core-shell structure with type II band alignment without direct Coulomb interaction between carriers. The electron and hole states and confining potential are obtained from a numerical solution of this system. The photoluminescence kinetics is theoretically analyzed, with the nanostructure size dispersion taken into account. The results are applied to the radiative recombination in the system of ZnTe/ZnSe stacked quantum dots. A good agreement with both continuous wave and time-resolved experimental observations is found. It is shown that size distribution results in the photoluminescence decay that has essentially non-exponential behavior even at the tail of the decay where the carrier lifetime is almost the same due to slowly changing overlap of the electron and hole wavefunctions. Also, a model situation applicable to colloidal core-shell nanowires is investigated and discussed. With respect to the excitons in type I quantum wells, a new computationally efficient and flexible approach of calculating the characteristics of excitons, based on a self-consistent variational treatment of the electron-hole Coulomb interaction, is developed. In this approach, a system of self-consistent equations describing the motion of an electron-hole pair is derived. The motion in the growth direction of the quantum well is separated from the in-plane motion, but each of them occurs in modified potentials found self-consistently. This approach is applied to a shallow quantum well with the delta-potential profile, for which analytical expressions for the exciton binding energy and the ground state eigenfunctions are obtained, and to the quantum well with the square potential profile with several
Gillingham, David R.
2007-12-01
The ability to preserve the quality of relativistic electron beams through transport bend elements such as a bunch compressor chicane is increasingly difficult as the current increases because of effects such as coherent synchrotron radiation (CSR) and space-charge. Theoretical CSR models and simulations, in their current state, often make unrealistic assumptions about the beam dynamics and/or structures. Therefore, we have developed a model and simulation that contains as many of these elements as possible for the purpose of making high-fidelity end-to-end simulations. Specifically, we are able to model, in a completely self-consistent, three-dimensional manner, the sustained interaction of radiation and space-charge from a relativistic electron beam in a toroidal waveguide with rectangular cross-section. We have accomplished this by combining a time-domain field solver that integrates a paraxial wave equation valid in a waveguide when the dimensions are small compared to the bending radius with a particle-in-cell dynamics code. The result is shown to agree with theory under a set of constraints, namely thin rigid beams, showing the stimulation resonant modes and including comparisons for waveguides approximating vacuum, and parallel plate shielding. Using a rigid beam, we also develop a scaling for the effect of beam width, comparing both our simulation and numerical integration of the retarded potentials. We further demonstrate the simulation calculates the correct longitudinal space-charge forces to produce the appropriate potential depression for a converging beam in a straight waveguide with constant dimensions. We then run fully three-dimensional, self-consistent end-to-end simulations of two types of bunch compressor designs, illustrating some of the basic scaling properties and perform a detailed analysis of the output phase-space distribution. Lastly, we show the unique ability of our simulation to model the evolution of charge/energy perturbations on a
Frediani, Luca; Ågren, Hans; Ferrighi, Lara; Ruud, Kenneth
2005-10-01
We present the first implementation of the quadratic response function for multiconfigurational self-consistent-field wave functions of solvated molecules described by a polarizable continuum model employing a molecule-shaped cavity. We apply the methodology to the first hyperpolarizability β and, in particular, the second-harmonic generation process for a series of conjugated push-pull oligomers, as well as for para-nitroaniline. The effect of solvation on the dispersion of the hyperpolarizability and the change in the hyperpolarizability for increasing chain length of the oligomers in vacuum and in solution is considered. The effect of a correlated description is analyzed by comparing the Hartree-Fock hyperpolarizabilities to the multiconfigurational self-consistent-field hyperpolarizabilities. The effect of geometry relaxation in the solvent on the properties of the solvated molecules are also investigated.
Frediani, Luca; Agren, Hans; Ferrighi, Lara; Ruud, Kenneth
2005-10-08
We present the first implementation of the quadratic response function for multiconfigurational self-consistent-field wave functions of solvated molecules described by a polarizable continuum model employing a molecule-shaped cavity. We apply the methodology to the first hyperpolarizability beta and, in particular, the second-harmonic generation process for a series of conjugated push-pull oligomers, as well as for para-nitroaniline. The effect of solvation on the dispersion of the hyperpolarizability and the change in the hyperpolarizability for increasing chain length of the oligomers in vacuum and in solution is considered. The effect of a correlated description is analyzed by comparing the Hartree-Fock hyperpolarizabilities to the multiconfigurational self-consistent-field hyperpolarizabilities. The effect of geometry relaxation in the solvent on the properties of the solvated molecules are also investigated.
Energy Technology Data Exchange (ETDEWEB)
Yu Fajun [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)], E-mail: yfajun@163.com; Li Li [College of Maths and Systematic Science, Shenyang Normal University, Shenyang 110034 (China)
2009-04-20
We present a kind of integrable couplings of soliton equations hierarchy with self-consistent sources by using of loop algebra sl-tilde(4). As an application, a hierarchy of C-KdV equations with self-consistent sources is derived through loop algebra sl-tilde(2). Furthermore, we construct a new integrable couplings of the C-KdV soliton hierarchy with self-consistent sources by using of the enlarged loop algebra sl-tilde(4)
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.
Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory
Ismail-Beigi, Sohrab
2017-09-01
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.
Pair Fluctuations in Ultra-small Fermi Systems within Self-Consistent RPA at Finite Temperature
Storozhenko, A; Dukelsky, J; Röpke, G; Vdovin, A I
2003-01-01
A self-consistent version of the Thermal Random Phase Approximation (TSCRPA) is developed within the Matsubara Green's Function (GF) formalism. The TSCRPA is applied to the many level pairing model. The normal phase of the system is considered. The TSCRPA results are compared with the exact ones calculated for the Grand Canonical Ensemble. Advantages of the TSCRPA over the Thermal Mean Field Approximation (TMFA) and the standard Thermal Random Phase Approximation (TRPA) are demonstrated. Results for correlation functions, excitation energies, single particle level densities, etc., as a function of temperature are presented.
Halo Formation in 3-D Bunches with Self-Consistent Stationary Distributions
Fedotov, A. V.; Gluckstern, R. L.; Kurennoy, S. S.; Ryne, R. D.
1998-04-01
We have constructed, analytically and numerically, a new class of self-consistent 6-D phase space stationary distributions. The beam is then mismatched longitudinally and/or transversely, and we explore the formation of longitudinal and transverse halos in 3-D axisymmetric beam bunches. The longitudinal phase space clearly shows the typical "peanut" diagram observed in 2-D calculations. We find that the longitudinal halo forms first for comparable longitudinal and transverse mismatches because the longitudinal tune depression is more severe than the transverse one for elongated bunches. Of particular importance is the coupling between longitudinal and transverse motion and its effect on halo formation.
DEFF Research Database (Denmark)
Strange, M.; Rostgaard, Carsten; Hakkinen, H.
2011-01-01
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance...... 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...
A MinMax self-consistent-field approach for auxiliary density functional theory
Köster, Andreas M.; del Campo, Jorge M.; Janetzko, Florian; Zuniga-Gutierrez, Bernardo
2009-03-01
A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary density functional theory. It is shown that the SCF convergence can be guided by the fitting coefficients that arise from the variational fitting of the Coulomb potential. An in-core direct inversion of the iterative subspace (DIIS) algorithm is presented. Due to its reduced memory demand this new in-core DIIS method can be applied without overhead to very large systems with tens of thousands of basis and auxiliary functions. Due to the new DIIS error definition systems with fractional occupation numbers can be treated, too.
Assessment of self-consistent field convergence in spin-dependent relativistic calculations
Nakano, Masahiko; Seino, Junji; Nakai, Hiromi
2016-07-01
This Letter assesses the self-consistent field (SCF) convergence behavior in the generalized Hartree-Fock (GHF) method. Four acceleration algorithms were implemented for efficient SCF convergence in the GHF method: the damping algorithm, the conventional direct inversion in the iterative subspace (DIIS), the energy-DIIS (EDIIS), and a combination of DIIS and EDIIS. Four different systems with varying complexity were used to investigate the SCF convergence using these algorithms, ranging from atomic systems to metal complexes. The numerical assessments demonstrated the effectiveness of a combination of DIIS and EDIIS for GHF calculations in comparison with the other discussed algorithms.
Self-consistent pseudopotentials in the thermodynamic limit. I. The correlation field
Energy Technology Data Exchange (ETDEWEB)
Hernandez, E.S.; Plastino, A.; Szybisz, L.
1979-10-01
The repulsive hard core of a pair-wise interaction acting between fermions is simulated by a constraint to be included in the variational principle. The Euler-Lagrange equations are usual Hartree-Fock equations with a self-consistent one-body pseudopotential. It can be seen that the imposed constraint generates a correlation field in addition to the regular portion of the two-body interaction. The origin of density waves in coordinate space is discussed in terms of the hard-core correlations.
Linear Scaling Solution of the Time-Dependent Self-Consistent-Field Equations
Directory of Open Access Journals (Sweden)
Matt Challacombe
2014-03-01
Full Text Available A new approach to solving the Time-Dependent Self-Consistent-Field equations is developed based on the double quotient formulation of Tsiper 2001 (J. Phys. B. Dual channel, quasi-independent non-linear optimization of these quotients is found to yield convergence rates approaching those of the best case (single channel Tamm-Dancoff approximation. This formulation is variational with respect to matrix truncation, admitting linear scaling solution of the matrix-eigenvalue problem, which is demonstrated for bulk excitons in the polyphenylene vinylene oligomer and the (4,3 carbon nanotube segment.
Self-consistent tight-binding atomic-relaxation model of titanium dioxide
Energy Technology Data Exchange (ETDEWEB)
Schelling, P.K.; Yu, N.; Halley, J.W. [School of Physics and Astronomy, University of Minnesota, Minneapolis, Minnesota 55455 (United States)
1998-07-01
We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principles electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the method and results for the surface structures and energies of relaxed (110), (100), and (001) surfaces of rutile TiO{sub 2} as well as work functions for these surfaces. Good agreement with first-principles calculations and experiments, where available, is found for these surfaces. We find significant charge transfer (increased covalency) at the surfaces. {copyright} {ital 1998} {ital The American Physical Society}
Self-consistent collective coordinate for reaction path and inertial mass
Wen, Kai
2016-01-01
We propose a numerical method to determine the optimal collective reaction path for the nucleus-nucleus collision, based on the adiabatic self-consistent collective coordinate (ASCC) method. We use an iterative method combining the imaginary-time evolution and the finite amplitude method, for the solution of the ASCC coupled equations. It is applied to the simplest case, the $\\alpha-\\alpha$ scattering. We determine the collective path, the potential, and the inertial mass. The results are compared with other methods, such as the constrained Hartree-Fock method, the Inglis's cranking formula, and the adiabatic time-dependent Hartree-Fock (ATDHF) method.
Self-consistent Spectral Functions in the $O(N)$ Model from the FRG
Strodthoff, Nils
2016-01-01
We present the first self-consistent direct calculation of a spectral function in the framework of the Functional Renormalization Group. The study is carried out in the relativistic $O(N)$ model, where the full momentum dependence of the propagators in the complex plane as well as momentum-dependent vertices are considered. The analysis is supplemented by a comparative study of the Euclidean momentum dependence and of the complex momentum dependence on the level of spectral functions. This work lays the groundwork for the computation of full spectral functions in more complex systems.
A direct relativistic four-component multiconfiguration self-consistent-field method for molecules
DEFF Research Database (Denmark)
Thyssen, Jørn; Fleig, Timo; Jensen, Hans Jørgen Aagaard
2008-01-01
A new direct relativistic four-component Kramers-restricted multiconfiguration self-consistent-field (KR-MCSCF) code for molecules has been implemented. The program is based upon Kramers-paired spinors and a full implementation of the binary double groups (D2h* and subgroups). The underlying...... quaternion algebra for one-electron operators was extended to treat two-electron integrals and density matrices in an efficient and nonredundant way. The iterative procedure is direct with respect to both configurational and spinor variational parameters; this permits the use of large configuration...
The concept of coupling impedance in the self-consistent plasma wake field excitation
Fedele, R.; Akhter, T.; De Nicola, S.; Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L.
2016-09-01
Within the framework of the Vlasov-Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.
Premixed Combustion Simulations with a Self-Consistent Plasma Model for Initiation
Energy Technology Data Exchange (ETDEWEB)
Sitaraman, Hariswaran; Grout, Ray
2016-01-08
Combustion simulations of H2-O2 ignition are presented here, with a self-consistent plasma fluid model for ignition initiation. The plasma fluid equations for a nanosecond pulsed discharge are solved and coupled with the governing equations of combustion. The discharge operates with the propagation of cathode directed streamer, with radical species produced at streamer heads. These radical species play an important role in the ignition process. The streamer propagation speeds and radical production rates were found to be sensitive to gas temperature and fuel-oxidizer equivalence ratio. The oxygen radical production rates strongly depend on equivalence ratio and subsequently results in faster ignition of leaner mixtures.
Intrinsic deep hole trap levels in $Cu_{2}O$ with self-consistent repulsive Coulomb energy
Huang, Bolong
2015-01-01
The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are self-consistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of ${Cu_{2}O}$ are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-...
Pathological behavior of the open-shell restricted self-consistent-field equations
Energy Technology Data Exchange (ETDEWEB)
Moscardo, F.; Alvarez-Collado, J.R.
1979-02-01
The possible solutions of open-shell restricted self-consistent-field equations for a doublet are studied for Li and Na atoms, according to the values of the parameters implied in those equations. A similar behavior, characterized by the presence of several variational solutions is observed in both atoms. Some of these solutions can be assigned to excited configurations. Excitation energies are in good agreement with experimental data. Doublet stability for the solutions obtained has been studied, discussing the saddle-point character present in those solutions associated to excited configurations.
Self-consistent mode-coupling approach to one-dimensional heat transport.
Delfini, Luca; Lepri, Stefano; Livi, Roberto; Politi, Antonio
2006-06-01
In the present Rapid Communication we present an analytical and numerical solution of the self-consistent mode-coupling equations for the problem of heat conductivity in one-dimensional systems. Such a solution leads us to propose a different scenario to accommodate the known results obtained so far for this problem. More precisely, we conjecture that the universality class is determined by the leading order of the nonlinear interaction potential. Moreover, our analysis allows us to determine the memory kernel, whose expression puts on a more firm basis the previously conjectured connection between anomalous heat conductivity and anomalous diffusion.
The concept of coupling impedance in the self-consistent plasma wake field excitation
Energy Technology Data Exchange (ETDEWEB)
Fedele, R.; Akhter, T. [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN Sezione di Napoli (Italy); De Nicola, S. [Dipartimento di Fisica, Università di Napoli Federico II (Italy); INFN Sezione di Napoli (Italy); CNR-SPIN, Complesso Universitario di Monte S' Angelo, Napoli (Italy); Migliorati, M.; Marocchino, A.; Massimo, F.; Palumbo, L. [Dipartimento di Scienze di Base e Applicate per l' Ingegneria, Sapienza Università di Roma, Roma (Italy); INFN Sezione di Roma, Roma (Italy)
2016-09-01
Within the framework of the Vlasov–Maxwell system of equations, we describe the self-consistent interaction of a relativistic charged-particle beam with the surroundings while propagating through a plasma-based acceleration device. This is done in terms of the concept of coupling (longitudinal) impedance in full analogy with the conventional accelerators. It is shown that also here the coupling impedance is a very useful tool for the Nyquist-type stability analysis. Examples of specific physical situations are finally illustrated.
Robust acceleration of self consistent field calculations for density functional theory.
Baarman, K; Eirola, T; Havu, V
2011-04-07
We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations.
Hübener, Hannes; Pérez-Osorio, Miguel A.; Ordejón, Pablo; Giustino, Feliciano
2012-06-01
We develop a first-principles computational method for investigating the dielectric screening in extended systems using the self-consistent Sternheimer equation and localized nonorthogonal basis sets. Our approach does not require the explicit calculation of unoccupied electronic states, uses only two-center integrals, and has a theoretical scaling of order O(N3). We demonstrate this method by comparing our calculations for silicon, germanium, diamond, and LiCl with reference plane-wave calculations. We show that accuracy comparable to that of plane-wave calculations can be achieved via a systematic optimization of the basis set.
Self-consistent study of nuclei far from stability with the energy density method
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).
Energy Technology Data Exchange (ETDEWEB)
Albaugh, Alex [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Demerdash, Omar [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Head-Gordon, Teresa, E-mail: thg@berkeley.edu [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Bioengineering, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720 (United States)
2015-11-07
We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the 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.
Microwave air plasmas in capillaries at low pressure I. Self-consistent modeling
Coche, P.; Guerra, V.; Alves, L. L.
2016-06-01
This work presents the self-consistent modeling of micro-plasmas generated in dry air using microwaves (2.45 GHz excitation frequency), within capillaries (model couples the system of rate balance equations for the most relevant neutral and charged species of the plasma to the homogeneous electron Boltzmann equation. The maintenance electric field is self-consistently calculated adopting a transport theory for low to intermediate pressures, taking into account the presence of O- ions in addition to several positive ions, the dominant species being O{}2+ , NO+ and O+ . The low-pressure small-radius conditions considered yield very-intense reduced electric fields (˜600-1500 Td), coherent with species losses controlled by transport and wall recombination, and kinetic mechanisms strongly dependent on electron-impact collisions. The charged-particle transport losses are strongly influenced by the presence of the negative ion, despite its low-density (˜10% of the electron density). For electron densities in the range (1-≤ft. 4\\right)× {{10}12} cm-3, the system exhibits high dissociation degrees for O2 (˜20-70%, depending on the working conditions, in contrast with the ˜0.1% dissociation obtained for N2), a high concentration of O2(a) (˜1014 cm-3) and NO(X) (5× {{10}14} cm-3) and low ozone production (<{{10}-3}% ).
Fractional charge and spin errors in self-consistent Green’s function theory
Energy Technology Data Exchange (ETDEWEB)
Phillips, Jordan J., E-mail: philljj@umich.edu; Kananenka, Alexei A.; Zgid, Dominika [Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (United States)
2015-05-21
We examine fractional charge and spin errors in self-consistent Green’s function theory within a second-order approximation (GF2). For GF2, it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Møller-Plesset (MP2) theory for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end, we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently minimal many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furthermore, we find that GF2 has both less fractional charge and fractional spin errors than typical hybrid density functionals as well as random phase approximation with exchange.
Ring current Atmosphere interactions Model with Self-Consistent Magnetic field
Energy Technology Data Exchange (ETDEWEB)
2016-09-09
The Ring current Atmosphere interactions Model with Self-Consistent magnetic field (B) is a unique code that combines a kinetic model of ring current plasma with a three dimensional force-balanced model of the terrestrial magnetic field. The kinetic portion, RAM, solves the kinetic equation to yield the bounce-averaged distribution function as a function of azimuth, radial distance, energy and pitch angle for three ion species (H+, He+, and O+) and, optionally, electrons. The domain is a circle in the Solar-Magnetic (SM) equatorial plane with a radial span of 2 to 6.5 RE. It has an energy range of approximately 100 eV to 500 KeV. The 3-D force balanced magnetic field model, SCB, balances the JxB force with the divergence of the general pressure tensor to calculate the magnetic field configuration within its domain. The domain ranges from near the Earth’s surface, where the field is assumed dipolar, to the shell created by field lines passing through the SM equatorial plane at a radial distance of 6.5 RE. The two codes work in tandem, with RAM providing anisotropic pressure to SCB and SCB returning the self-consistent magnetic field through which RAM plasma is advected.
Self-consistent theory of finite Fermi systems and Skyrme–Hartree–Fock method
Energy Technology Data Exchange (ETDEWEB)
Saperstein, E. E., E-mail: saper@mbslab.kiae.ru; Tolokonnikov, S. V. [National Research Center Kurchatov Institute (Russian Federation)
2016-11-15
Recent results obtained on the basis of the self-consistent theory of finite Fermi systems by employing the energy density functional proposed by Fayans and his coauthors are surveyed. These results are compared with the predictions of Skyrme–Hartree–Fock theory involving several popular versions of the Skyrme energy density functional. Spherical nuclei are predominantly considered. The charge radii of even and odd nuclei and features of low-lying 2{sup +} excitations in semimagic nuclei are discussed briefly. The single-particle energies ofmagic nuclei are examined inmore detail with allowance for corrections to mean-field theory that are induced by particle coupling to low-lying collective surface excitations (phonons). The importance of taking into account, in this problem, nonpole (tadpole) diagrams, which are usually disregarded, is emphasized. The spectroscopic factors of magic and semimagic nuclei are also considered. In this problem, only the surface term stemming from the energy dependence induced in the mass operator by the exchange of surface phonons is usually taken into account. The volume contribution associated with the energy dependence initially present in the mass operator within the self-consistent theory of finite Fermi systems because of the exchange of high-lying particle–hole excitations is also included in the spectroscopic factor. The results of the first studies that employed the Fayans energy density functional for deformed nuclei are also presented.
Sung, Bong June; Yethiraj, Arun
2005-08-15
The conformational properties and static structure of freely jointed hard-sphere chains in matrices composed of stationary hard spheres are studied using Monte Carlo simulations and integral equation theory. The simulations show that the chain size is a nonmonotonic function of the matrix density when the matrix spheres are the same size as the monomers. When the matrix spheres are of the order of the chain size the chain size decreases monotonically with increasing matrix volume fraction. The simulations are used to test the replica-symmetric polymer reference interaction site model (RSP) integral equation theory. When the simulation results for the intramolecular correlation functions are input into the theory, the agreement between theoretical predictions and simulation results for the pair-correlation functions is quantitative only at the highest fluid volume fractions and for small matrix sphere sizes. The RSP theory is also implemented in a self-consistent fashion, i.e., the intramolecular and intermolecular correlation functions are calculated self-consistently by combining a field theory with the integral equations. The theory captures qualitative trends observed in the simulations, such as the nonmonotonic dependence of the chain size on media fraction.
Application of self-consistent field theory to self-assembled bilayer membranes
Zhang, Ping-Wen; Shi, An-Chang
2015-12-01
Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes. Project supported by the National Natural Science Foundation of China (Grant Nos. 11421101 and 21274005) and the Natural Sciences and Engineering Research Council (NSERC) of Canada.
A self-consistent picture of Jupiter's nightside magnetosphere
Energy Technology Data Exchange (ETDEWEB)
Zimbardo, G. (Scuola Normale Superiore, Pisa (Italy))
1989-07-01
A self-consistent axisymmetric steady model of Jupiter's nightside magnetosphere is presented. Magnetospheric currents are assumed to be restricted to a thin equatorial disc and to magnetopause current sheets. The plasma velocity is assumed to be purely toroidal, and the magnetic field is assumed to be purely poloidal. Data from the Voyager missions are used as input for the solution of the equation determining the self-consistent equilibrium magnetic structure. Several numerical computations are performed, varying parameters such as the hot plasma composition and the current disc cutoff radius. The author finds that, with sufficiently large discs, the magnetic configuration has an X line and an O line. The X line is located between 37 and 45 Jovian radii, depending on the values chosen for the relevant parameters, while the position of the O line is less well determined. Excellent agreement between the magnetic field data in the tail and the results of the model is found. When the actual, nonaxisymmetric magnetosphere is considered, equilibrium with a purely azimuthal velocity is not possible beyond the X line, and an ordered tailward motion must develop. This could be identified either with the magnetospheric wind observed by the Voyager satellites or with the possible formation of plasmoids in the Jovian magnetosphere.
Efficient 3D/1D self-consistent integral-equation analysis of ICRH antennae
Maggiora, R.; Vecchi, G.; Lancellotti, V.; Kyrytsya, V.
2004-08-01
This work presents a comprehensive account of the theory and implementation of a method for the self-consistent numerical analysis of plasma-facing ion-cyclotron resonance heating (ICRH) antenna arrays. The method is based on the integral-equation formulation of the boundary-value problem, solved via a weighted-residual scheme. The antenna geometry (including Faraday shield bars and a recess box) is fairly general and three-dimensional (3D), and the plasma is in the one-dimensional (1D) 'slab' approximation; finite-Larmor radius effects, as well as plasma density and temperature gradients, are considered. Feeding via the voltages in the access coaxial lines is self-consistently accounted throughout and the impedance or scattering matrix of the antenna array obtained therefrom. The problem is formulated in both the dual space (physical) and spectral (wavenumber) domains, which allows the extraction and simple handling of the terms that slow the convergence in the spectral domain usually employed. This paper includes validation tests of the developed code against measured data, both in vacuo and in the presence of plasma. An example of application to a complex geometry is also given.
Karasiev, Valentin V.; Ludeña, Eduardo V.
2002-03-01
An asymptotically adjusted self-consistent α (AASCα) method is advanced for the purpose of constructing an accurate orbital-dependent local exchange potential with correct asymptotic behavior. This local potential is made up of the Slater potential plus an additional term containing a multiplicative parameter αx (a self-consistently determined orbital functional) times a local response potential that is approximated using standard exchange-energy functionals. Applications of the AASCα functionals to diatomic molecules yield significantly improved total, exchange, and atomization energies that compare quite well, but at a much lower computational cost, with those obtained by the exact orbital-dependent exchange energy treatment [S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999); A. Görling, Phys. Rev. Lett. 83, 5459 (1999)] (in fact, the present results are very close to the Hartree-Fock ones). Moreover, because in the AASCα method the exchange potential tends toward the correct (-1/r) asymptotic behavior, the ionization potentials approximated by the negative of the highest-occupied-orbital energy have a closer agreement with experimental values than those resulting from current approximate density functionals. Finally, we show that in the context of the present method it is possible to introduce some generalizations to the Gritsenko-van Leeuwen-van Lenthe-Baerends model [O. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A 51, 1944 (1995)].
Self-consistent core-pedestal transport simulations with neural network accelerated models
Meneghini, O.; Smith, S. P.; Snyder, P. B.; Staebler, G. M.; Candy, J.; Belli, E.; Lao, L.; Kostuk, M.; Luce, T.; Luda, T.; Park, J. M.; Poli, F.
2017-08-01
Fusion whole device modeling simulations require comprehensive models that are simultaneously physically accurate, fast, robust, and predictive. In this paper we describe the development of two neural-network (NN) based models as a means to perform a snon-linear multivariate regression of theory-based models for the core turbulent transport fluxes, and the pedestal structure. Specifically, we find that a NN-based approach can be used to consistently reproduce the results of the TGLF and EPED1 theory-based models over a broad range of plasma regimes, and with a computational speedup of several orders of magnitudes. These models are then integrated into a predictive workflow that allows prediction with self-consistent core-pedestal coupling of the kinetic profiles within the last closed flux surface of the plasma. The NN paradigm is capable of breaking the speed-accuracy trade-off that is expected of traditional numerical physics models, and can provide the missing link towards self-consistent coupled core-pedestal whole device modeling simulations that are physically accurate and yet take only seconds to run.
A Self-Consistent Model for Thermal Oxidation of Silicon at Low Oxide Thickness
Directory of Open Access Journals (Sweden)
Gerald Gerlach
2016-01-01
Full Text Available Thermal oxidation of silicon belongs to the most decisive steps in microelectronic fabrication because it allows creating electrically insulating areas which enclose electrically conductive devices and device areas, respectively. Deal and Grove developed the first model (DG-model for the thermal oxidation of silicon describing the oxide thickness versus oxidation time relationship with very good agreement for oxide thicknesses of more than 23 nm. Their approach named as general relationship is the basis of many similar investigations. However, measurement results show that the DG-model does not apply to very thin oxides in the range of a few nm. Additionally, it is inherently not self-consistent. The aim of this paper is to develop a self-consistent model that is based on the continuity equation instead of Fick’s law as the DG-model is. As literature data show, the relationship between silicon oxide thickness and oxidation time is governed—down to oxide thicknesses of just a few nm—by a power-of-time law. Given by the time-independent surface concentration of oxidants at the oxide surface, Fickian diffusion seems to be neglectable for oxidant migration. The oxidant flux has been revealed to be carried by non-Fickian flux processes depending on sites being able to lodge dopants (oxidants, the so-called DOCC-sites, as well as on the dopant jump rate.
Lee, Jungpyo; Wright, John; Bonoli, Paul; Harvey, Robert
2015-11-01
We describe a numerical model for the propagation and absorption of ion cyclotron waves in a tokamak with a non-Maxwellian velocity space distribution function. The non-Maxwellian distribution is calculated by solving Maxwell's equations and the Fokker-Plank equation self-consistently. This approach will be useful to interpret measurements of minority hydrogen tail formation during ICRF heating experiments in Alcator C-Mod. To couple the Maxwell equation solver with Fokker-Plank equation solver, the quasilinear diffusion coefficients for the fundamental ion cyclotron absorption and the first harmonic absorption are calculated. In a previous study, the all-orders spectral algorithm wave solver (AORSA) was coupled with the Fokker-Plank code (CQL3D) to find the self-consistent non-Maxwellian distribution. We derive the modified quasilinear diffusion coefficients for the finite Larmor radius (FLR) approximation using a significantly faster wave solver (TORIC) following the approach by Jaeger. The coupled TORIC-CQL3D model will be compared against results from AORSA-CQL3D in order to verify the accuracy of the reduced FLR physics in TORIC. Work supported by US Department of Energy Contract No. DE-FC02-01ER54648.
Self-consistent response of a galactic disc to vertical perturbations
Saha, K; Saha, Kanak; Jog, Chanda J.
2006-01-01
We study the self-consistent, linear response of a galactic disc to vertical perturbations as induced say by a tidal interaction. We calculate the self-gravitational potential corresponding to a non-axisymmetric, self-consistent density response of the disc using the Green's function method. The response potential is shown to oppose the perturbation potential because the self-gravity of the disc resists the imposed potential, and this resistence is stronger in the inner parts of a galactic disc. For the m=1 azimuthal wavenumber, the disc response opposes the imposed perturbation upto a radius that spans a range of 4-6 disc scale-lengths, so that the disc shows a net warp only beyond this region. This physically explains the well-known but so far unexplained observation (Briggs 1990) that warps typically set in beyond this range of radii. We show that the inclusion of a dark matter halo in the calculation only marginally changes (by ~ 10 %) the radius for the onset of warps. For perturbations with higher azimu...
Self-Consistent Response of a Galactic Disk to an Elliptical Perturbation Halo Potential
Jog, C J
2000-01-01
We calculate the self-consistent response of an axisymmetric galactic disk perturbed by an elliptical halo potential of harmonic number m = 2, and obtain the net disk ellipticity. Such a potential is commonly expected to arise due to a galactic tidal encounter and also during the galaxy formation process. The self-gravitational potential corresponding to the self-consistent, non-axisymmetric density response of the disk is obtained by inversion of Poisson equation for a thin disk. This response potential is shown to oppose the perturbation potential, because physically the disk self-gravity resists the imposed potential. This results in a reduction in the net ellipticity of the perturbation halo potential in the disk plane. The reduction factor denoting this decrease is independent of the strength of the perturbation potential, and has a typical minimum value of 0.75 - 0.9 for a wide range of galaxy parameters. The reduction is negligible at all radii for higher harmonics (m > or = 3) of the halo potential. (...
Fractional charge and spin errors in self-consistent Green's function theory
Phillips, Jordan J; Zgid, Dominika
2015-01-01
We examine fractional charge and spin errors in self-consistent Green's function theory within a second-order approximation (GF2). For GF2 it is known that the summation of diagrams resulting from the self-consistent solution of the Dyson equation removes the divergences pathological to second-order Moller-Plesset theory (MP2) for strong correlations. In the language often used in density functional theory contexts, this means GF2 has a greatly reduced fractional spin error relative to MP2. The natural question then is what effect, if any, does the Dyson summation have on the fractional charge error in GF2? To this end we generalize our previous implementation of GF2 to open-shell systems and analyze its fractional spin and charge errors. We find that like MP2, GF2 possesses only a very small fractional charge error, and consequently little many electron self-interaction error. This shows that GF2 improves on the critical failings of MP2, but without altering the positive features that make it desirable. Furt...
Ferri, Nicola; Distasio, Robert A., Jr.; Ambrosetti, Alberto; Car, Roberto; Scheffler, Matthias; Tkatchenko, Alexandre
2015-03-01
Ubiquitous long-range van der Waals (vdW) interactions play a fundamental role in the structure and stability of a wide range of systems. Within the DFT framework, the vdW energy represents a crucial, but tiny part of the total energy, hence its influence on the electronic density, n (r) , and electronic properties is typically assumed to be rather small. Here, we address this question via a fully self-consistent (SC) implementation of the interatomic Tkatchenko-Scheffler vdW functional and its extension to surfaces. Self-consistency leads to large changes in the binding energies and electrostatic moments of highly polarizable alkali metal dimers. For some metal surfaces, vdW interactions increase dipole moments and induce non-trivial charge rearrangements, leading to visible changes in the metal workfunctions. Similar behavior is observed for molecules adsorbed on metals. Our study reveals a non-trivial connection between electrostatics and long-range electron correlation effects.
Ferri, Nicola; Distasio, Robert A., Jr.; Car, Roberto; Tkatchenko, Alexandre; Scheffler, Matthias
2014-03-01
The long-range van der Waals (vdW) energy is only a small part of the total energy, hence it is typically assumed to have a minor influence on the electronic properties. Here, we address this question through a fully self-consistent (SC) implementation of the Tkatchenko-Scheffler (TS) density functional. The analysis of TS-vdWSC effects on electron density differences for atomic and molecular dimers reveals quantitative agreement with correlated densities obtained from ``gold standard'' coupled-cluster quantum-chemical calculations. In agreement with previous work, we find a very small overall contribution from self-consistency in the structure and stability of vdW-bound molecular complexes. However, TS-vdWSC (coupled with PBE functional) significantly affects electronic properties of coinage metal (111) surfaces, leading to an increase of up to 0.3 eV in the workfunction in agreement with experiments. Furthermore, vdW interactions visibly influence workfunctions in hybrid organic/metal interfaces, changing Pauli push-back and charge transfer contributions.
Goriely, S; Krewald, S
2011-01-01
The E1 strength function for 15 stable and unstable Sn even-even isotopes from A=100 till A=176 are calculated using the self-consistent microscopic theory which, in addition to the standard (Q)RPA approach, takes into account the single-particle continuum and the phonon coupling. Our analysis shows two distinct regions for which the integral characteristics of both the giant and pygmy resonances behave rather differently. For neutron-rich nuclei, starting from $^{132}$Sn, we obtain a giant E1 resonance which significantly deviates from the widely-used systematics extrapolated from experimental data in the $\\beta$-stability valley. We show that the inclusion of the phonon coupling is necessary for a proper description of the low-energy pygmy resonances and the corresponding transition densities for $A132$ region the influence of phonon coupling is significantly smaller. The radiative neutron capture cross sections leading to the stable $^{124}$Sn and unstable $^{132}$Sn and $^{150}$Sn nuclei are calculated wi...
A Descriptive Model of Robot Team and the Dynamic Evolution of Robot Team Cooperation
National Research Council Canada - National Science Library
Zhen-min Tang; Xian-yi Cheng; Lan Shuai; Shu-qin Li; Jing-yu Yang
2008-01-01
At present, the research on robot team cooperation is still in qualitative analysis phase and lacks the description model that can quantitatively describe the dynamical evolution of team cooperative...
A Descriptive Model of Robot Team and the Dynamic Evolution of Robot Team Cooperation
National Research Council Canada - National Science Library
Li, Shu-qin; Shuai, Lan; Cheng, Xian-yi; Tang, Zhen-min; Yang, Jing-yu
2005-01-01
At present, the research on robot team cooperation is still in qualitative analysis phase and lacks the description model that can quantitatively describe the dynamical evolution of team cooperative...
Formulation of a self-consistent model for quantum well pin solar cells
Ramey, S.; Khoie, R.
1997-04-01
A self-consistent numerical simulation model for a pin single-cell solar cell is formulated. The solar cell device consists of a p-AlGaAs region, an intrinsic i-AlGaAs/GaAs region with several quantum wells, and a n-AlGaAs region. Our simulator solves a field-dependent Schrödinger equation self-consistently with Poisson and Drift-Diffusion equations. The emphasis is given to the study of the capture of electrons by the quantum wells, the escape of electrons from the quantum wells, and the absorption and recombination within the quantum wells. We believe this would be the first such comprehensive model ever reported. The field-dependent Schrödinger equation is solved using the transfer matrix method. The eigenfunctions and eigenenergies obtained are used to calculate the escape rate of electrons from the quantum wells, and the non-radiative recombination rates of electrons at the boundaries of the quantum wells. These rates together with the capture rates of electrons by the quantum wells are then used in a self-consistent numerical Poisson-Drift-Diffusion solver. The resulting field profiles are then used in the field-dependent Schrödinger solver, and the iteration process is repeated until convergence is reached. In a p-AlGaAs i-AlGaAs/GaAs n-AlGaAs cell with aluminum mole fraction of 0.3, with one 100 Å-wide 284 meV-deep quantum well, the eigenenergies with zero field are 36meV, 136meV, and 267meV, for the first, second and third subbands, respectively. With an electric field of 50 kV/cm, the eigenenergies are shifted to 58meV, 160meV, and 282meV, respectively. With these eigenenergies, the thermionic escape time of electrons from the GaAs Γ-valley, varies from 220 pS to 90 pS for electric fields ranging from 10 to 50 kV/cm. These preliminary results are in good agreement with those reported by other researchers.
Prasanna, Swaminathan; Michau, Armelle; Rond, Cathy; Hassouni, Khaled; Gicquel, Alix
2017-09-01
Self-consistent simulations of low-pressure hydrogen-methane plasmas in a microwave-resonating chamber have been conducted. The dynamics of the plasma are dictated by the dominant ion species in the reactor, which is affected by the methane chemistry. Even small concentrations of methane have substantial effects on the plasma, and self-consistent simulations are necessary to capture the wave plasma interaction. In particular, the input power at which the transition between two different coupling regimes, namely a stable single plasma ball regime and a two ball unstable and undesirable plasma regime, takes place depending on the methane composition. The first experimental results show good agreement with the simulations.
Mathews, William G
2010-01-01
In Cygnus A and other classical FR II double radio sources, powerful opposing jets from the cores of halo-centered galaxies drive out into the surrounding cluster gas, forming hotspots of shocked and compressed cluster gas at the jet extremities. The moving hotspots are sandwiched between two shocks. An inner-facing shock receives momentum and cosmic rays from the jet and creates additional cosmic rays that form a radio lobe elongated along the jet axis. An outer-facing bow shock moves directly into the undisturbed group or cluster gas, creating a cocoon of shocked gas enclosing the radio lobe. We describe computations that follow the self-consistent dynamical evolution of the shocked cluster gas and the relativistic synchrotron-emitting gas inside the lobes. Relativistic and non-relativistic components exchange momentum by interacting with small magnetic fields having dynamically negligible energy densities. The evolution of Cygnus A is governed almost entirely by cosmic ray energy flowing from the hotspots....
Energy Technology Data Exchange (ETDEWEB)
Turrell, A.E., E-mail: a.turrell09@imperial.ac.uk; Sherlock, M.; Rose, S.J.
2015-10-15
Large-angle Coulomb collisions allow for the exchange of a significant proportion of the energy of a particle in a single collision, but are not included in models of plasmas based on fluids, the Vlasov–Fokker–Planck equation, or currently available plasma Monte Carlo techniques. Their unique effects include the creation of fast ‘knock-on’ ions, which may be more likely to undergo certain reactions, and distortions to ion distribution functions relative to what is predicted by small-angle collision only theories. We present a computational method which uses Monte Carlo techniques to include the effects of large-angle Coulomb collisions in plasmas and which self-consistently evolves distribution functions according to the creation of knock-on ions of any generation. The method is used to demonstrate ion distribution function distortions in an inertial confinement fusion (ICF) relevant scenario of the slowing of fusion products.
A finite element approach to self-consistent field theory calculations of multiblock polymers
Ackerman, David M; Fredrickson, Glenn H; Ganapathysubramanian, Baskar
2016-01-01
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for s...
Self-Consistent Model for Pulsed Direct-Current N2 Glow Discharge
Institute of Scientific and Technical Information of China (English)
Liu Chengsen; Wang Dezhen
2005-01-01
A self-consistent analysis of a pulsed direct-current (DC) N2 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.
Shouno, Hayaru; Kido, Shoji; Okada, Masato
2004-09-01
Bidirectional associative memory (BAM) is a kind of an artificial neural network used to memorize and retrieve heterogeneous pattern pairs. Many efforts have been made to improve BAM from the the viewpoint of computer application, and few theoretical studies have been done. We investigated the theoretical characteristics of BAM using a framework of statistical-mechanical analysis. To investigate the equilibrium state of BAM, we applied self-consistent signal to noise analysis (SCSNA) and obtained a macroscopic parameter equations and relative capacity. Moreover, to investigate not only the equilibrium state but also the retrieval process of reaching the equilibrium state, we applied statistical neurodynamics to the update rule of BAM and obtained evolution equations for the macroscopic parameters. These evolution equations are consistent with the results of SCSNA in the equilibrium state.
Beyond Poisson-Boltzmann: fluctuations and fluid structure in a self-consistent theory.
Buyukdagli, S; Blossey, R
2016-09-01
Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics and has been applied to numerous physical chemistry and biophysics problems. Its essential limitations are in its neglect of correlation effects and fluid structure. Recently, several theoretical insights have allowed the formulation of approaches that go beyond PB theory in a systematic way. In this topical review, we provide an update on the developments achieved in the self-consistent formulations of correlation-corrected Poisson-Boltzmann theory. We introduce a corresponding system of coupled non-linear equations for both continuum electrostatics with a uniform dielectric constant, and a structured solvent-a dipolar Coulomb fluid-including non-local effects. While the approach is only approximate and also limited to corrections in the so-called weak fluctuation regime, it allows us to include physically relevant effects, as we show for a range of applications of these equations.
Numerical Self-Consistent Field Theory of Flat and Curved Polymer Thin Films
Chantawansri, Tanya L.; Garcia-Cervera, Carlos J.; Ceniceros, Hector D.; Fredrickson, Glenn H.
2008-03-01
Using self-consistent field theory, we explore the numerical methods and boundary conditions involved in modeling the self-assembly of inhomogeneous polymer thin films deposited on flat and curved substrates. The model is simulated using a fourth-order accurate spectral collocation method first used by Cochran et al. [Macromolecules 2006, 39, 2449-2451] to model bulk polymeric systems, but where we apply finite difference approximations and non-periodic boundary conditions for the film in the direction normal to the substrate. Boundary conditions are employed to model experimentally relevant substrate conditions such as a ``neutral'' or attractive bounding surface. For a neutral surface where the substrate has no preferential attraction to either polymer segment, it is appropriate to utilize Neumann boundary conditions, while a surface with a preferential attraction can be modeled using Robins or mixed boundary conditions.
Halo formation in spheroidal bunches with self-consistent stationary distributions
Energy Technology Data Exchange (ETDEWEB)
Fedotov, A.V.; Gluckstern, R.L. [Univ. of Maryland, College Park, MD (United States); Kurennoy, S.S.; Ryne, R.D. [Los Alamos National Lab., NM (United States)
1998-12-31
A new class of self-consistent 6-D phase space stationary distributions is constructed both analytically and numerically. The beam is then mismatched longitudinally and/or transversely, and the authors explore the beam stability and halo formation for the case of 3-D axisymmetric beam bunches using particle-in-cell simulations. They concentrate on beams with bunch length-to-width ratios varying from 1 to 5, which covers the typical range of the APT linac parameters. They find that the longitudinal halo forms first for comparable longitudinal and transverse mismatches. An interesting coupling phenomenon -- a longitudinal or transverse halo is observed even for very small mismatches if the mismatch in the other plane is large -- is discovered.
Longitudinal halo in beam bunches with self-consistent 6-D distributions
Gluckstern, R. L.; Fedotov, A. V.; Kurennoy, S. S.; Ryne, R. D.
1998-11-01
We have explored the formation of longitudinal and transverse halos in 3-D axisymmetric beam bunches by starting with a self-consistent 6-D phase space distribution. Stationary distributions allow us to study the halo development mechanism without being obscured by beam redistribution and its effect on halo formation. The beam is then mismatched longitudinally and/or transversely, and we explore the rate, intensity and spatial extent of the halos which form, as a function of the beam charge and the mismatches. We find that the longitudinal halo forms first because the longitudinal tune depression is more severe than the transverse one for elongated bunches and conclude that it plays a major role in halo formation.
General second order complete active space self-consistent-field solver for large-scale systems
Sun, Qiming
2016-01-01
One challenge of the complete active space self-consistent field (CASSCF) program is to solve the transition metal complexes which are typically medium or large-size molecular systems with large active space. We present an AO-driven second order CASSCF solver to efficiently handle systems which have a large number of AO functions and many active orbitals. This solver allows user to replace the active space Full CI solver with any multiconfigurational solver without breaking the quadratic convergence feature. We demonstrate the capability of the CASSCF solver with the study of Fe(ii)-porphine ground state using DMRG-CASSCF method for 22 electrons in 27 active orbitals and 3000 basis functions.
Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.
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.
Transmutations of supersymmetry through soliton scattering, and self-consistent condensates
Arancibia, Adrian
2014-01-01
We consider the two most general families of the (1+1)D Dirac systems with transparent scalar potentials, and two related families of the paired reflectionless Schrodinger operators. The ordinary N=2 supersymmetry for such Schrodinger pairs is enlarged up to an exotic N=4 nonlinear centrally extended supersymmetric structure, which involves two bosonic integrals composed from the Lax-Novikov operators for the stationary Korteweg-de Vries hierarchy. Each associated single Dirac system displays a proper N=2 nonlinear supersymmetry with a non-standard grading operator. One of the two families of the first and second order systems exhibits the unbroken supersymmetry, while another is described by the broken exotic supersymmetry. The two families are shown to be mutually transmuted by applying a certain limit procedure to the soliton scattering data. We relate the topologically trivial and nontrivial transparent potentials with self-consistent inhomogeneous condensates in Bogoliubov-de Gennes and Gross-Neveu model...
Beyond Poisson-Boltzmann: fluctuations and fluid structure in a self-consistent theory
Buyukdagli, S.; Blossey, R.
2016-09-01
Poisson-Boltzmann (PB) theory is the classic approach to soft matter electrostatics and has been applied to numerous physical chemistry and biophysics problems. Its essential limitations are in its neglect of correlation effects and fluid structure. Recently, several theoretical insights have allowed the formulation of approaches that go beyond PB theory in a systematic way. In this topical review, we provide an update on the developments achieved in the self-consistent formulations of correlation-corrected Poisson-Boltzmann theory. We introduce a corresponding system of coupled non-linear equations for both continuum electrostatics with a uniform dielectric constant, and a structured solvent—a dipolar Coulomb fluid—including non-local effects. While the approach is only approximate and also limited to corrections in the so-called weak fluctuation regime, it allows us to include physically relevant effects, as we show for a range of applications of these equations.
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.)
Energy Technology Data Exchange (ETDEWEB)
Tretiak, Sergei [Los Alamos National Laboratory
2008-01-01
Four different numerical algorithms suitable for a linear scaling implementation of time-dependent Hartree-Fock and Kohn-Sham self-consistent field theories are examined. We compare the performance of modified Lanczos, Arooldi, Davidson, and Rayleigh quotient iterative procedures to solve the random-phase approximation (RPA) (non-Hermitian) and Tamm-Dancoff approximation (TDA) (Hermitian) eigenvalue equations in the molecular orbital-free framework. Semiempirical Hamiltonian models are used to numerically benchmark algorithms for the computation of excited states of realistic molecular systems (conjugated polymers and carbon nanotubes). Convergence behavior and stability are tested with respect to a numerical noise imposed to simulate linear scaling conditions. The results single out the most suitable procedures for linear scaling large-scale time-dependent perturbation theory calculations of electronic excitations.
Inclusion of Quantum Confinement Effects in Self-Consistent Monte Carlo Device Simulations
Directory of Open Access Journals (Sweden)
R. W. Kelsall
1998-01-01
Full Text Available The design of Monte Carlo FET simulations is discussed, with specific attention to the methods used to describe quantum confinement effects. A new model is presented, which employs self-consistent coupling of Schrodinger, Poisson and Monte Carlo algorithms, and explicit calculation of the scattering rates between confined and unconfined states. Comparisons between the new model and a standard semi-classical Monte Carlo model are presented for a 0.1 μm gate-length In0.52Al0.48As/In0.53 Ga0.47As/InP MODFET. Whilst the quantum model yields minor corrections in the predicted output characteristics, it is found that these results can be achieved without repeated iterations of the Schrodinger equation.
Energy Technology Data Exchange (ETDEWEB)
Liu, Zhaosen, E-mail: liuzhsnj@yahoo.com [Nanjing University of Information Science and Technology, Department of Applied Physics (China); Ian, Hou, E-mail: houian@umac.mo [University of Macau, Institute of Applied Physics and Materials Engineering, FST (China)
2016-01-15
We give a theoretical study on the magnetic properties of monolayer nanodisks with both Heisenberg exchange and Dzyaloshinsky–Moriya (DM) interactions. In particular, we survey the magnetic effects caused by anisotropy, external magnetic field, and disk size when DM interaction is present by means of a new quantum simulation method facilitated by a self-consistent algorithm based on mean field theory. This computational approach finds that uniaxial anisotropy and transversal magnetic field enhance the net magnetization as well as increase the transition temperature of the vortical phase while preserving the chiralities of the swirly magnetic structures, whereas when the strength of DM interaction is sufficiently strong for a given disk size, magnetic domains appear within the circularly bounded region, which vanish and give in to a single vortex when a transversal magnetic field is applied. The latter confirms the magnetic skyrmions induced by the magnetic field as observed in the experiments.
Kandel, Yudhishthir; Denbeaux, Gregory
2016-08-01
We develop a novel iterative method to accurately measure electron beam shape (current density distribution) and monotonic material response as a function of position. A common method is to scan an electron beam across a knife edge along many angles to give an approximate measure of the beam profile, however such scans are not easy to obtain in all systems. The present work uses only an electron beam and multiple exposed regions of a thin film of photoresist to measure the complete beam profile for any beam shape, where the material response is characterized externally. This simplifies the setup of new experimental tools. We solve for self-consistent photoresist thickness loss response to dose and the electron beam profile simultaneously by optimizing a novel functional iteratively. We also show the successful implementation of the method in a real world data set corrupted by noise and other experimental variabilities.
A full, self-consistent, treatment of thermal wind balance on oblate fluid planets
Galanti, Eli; Tziperman, Eli
2016-01-01
The nature of the flow below the cloud level on Jupiter and Saturn is still unknown. Relating the flow on these planets to perturbations in their density field is key to the analysis of the gravity measurements expected from both the Juno (Jupiter) and Cassini (Saturn) spacecrafts during 2016-17. Both missions will provide latitude-dependent gravity fields, which in principle could be inverted to calculate the vertical structure of the observed cloud-level zonal flow on these planets. Theories to date connecting the gravity field and the flow structure have been limited to potential theories under a barotropic assumption, or estimates based on thermal wind balance that allow analyzing baroclinic wind structures, but have made simplifying assumptions. Those include the effects of the deviations from spherical symmetry, the centrifugal force due to density perturbations, and self-gravitational effects of the density perturbations. Recent studies attempted to include some effects but not in a self-consistent man...
Wetting of polymer liquids: Monte Carlo simulations and self-consistent field calculations
Müller, M
2003-01-01
Using Monte Carlo simulations and self-consistent field (SCF) theory we study the surface and interface properties of a coarse grained off-lattice model. In the simulations we employ the grand canonical ensemble together with a reweighting scheme in order to measure surface and interface free energies and discuss various methods for accurately locating the wetting transition. In the SCF theory, we use a partial enumeration scheme to incorporate single-chain properties on all length scales and use a weighted density functional for the excess free energy. The results of various forms of the density functional are compared quantitatively to the simulation results. For the theory to be accurate, it is important to decompose the free energy functional into a repulsive and an attractive part, with different approximations for the two parts. Measuring the effective interface potential for our coarse grained model we explore routes for controlling the equilibrium wetting properties. (i) Coating of the substrate by an...
DEFF Research Database (Denmark)
Gavnholt, Jeppe; Olsen, Thomas; Engelund, Mads;
2008-01-01
We present a modification of the Delta self-consistent field (Delta SCF) method of calculating energies of excited states in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly hybridized. The Delta SCF approximation...... is a density-functional method closely resembling standard density-functional theory (DFT), the only difference being that in Delta SCF one or more electrons are placed in higher lying Kohn-Sham orbitals instead of placing all electrons in the lowest possible orbitals as one does when calculating the ground......-state energy within standard DFT. We extend the Delta SCF method by allowing excited electrons to occupy orbitals which are linear combinations of Kohn-Sham orbitals. With this extra freedom it is possible to place charge locally on adsorbed molecules in the calculations, such that resonance energies can...
Plasma Processes : A self-consistent kinetic modeling of a 1-D, bounded, plasma in equilibrium
Indian Academy of Sciences (India)
Monojoy Goswami; H Ramachandran
2000-11-01
A self-consistent kinetic treatment is presented here, where the Boltzmann equation is solved for a particle conserving Krook collision operator. The resulting equations have been implemented numerically. The treatment solves for the entire quasineutral column, making no assumptions about mfp/, where mfp is the ion-neutral collision mean free path and the size of the device. Coulomb collisions are neglected in favour of collisions with neutrals, and the particle source is modeled as a uniform Maxwellian. Electrons are treated as an inertialess but collisional ﬂuid. The ion distribution function for the trapped and the transiting orbits is obtained. Interesting ﬁndings include the anomalous heating of ions as they approach the presheath, the development of strongly non-Maxwellian features near the last mfp, and strong modiﬁcations of the sheath criterion.
Self-consistent spatio-temporal simulation of pulsed microwave discharge
Energy Technology Data Exchange (ETDEWEB)
Bonaventura, Z; Trunec, D; Mesko, M; Vasina, P; Kudrle, V [Department of Physical Electronics, Faculty of Science, Masaryk University, Kotlarska 2, 611 37 Brno (Czech Republic)
2008-01-07
A spatio-temporal theoretical model of pulsed microwave discharge was developed. This model is based on the macroscopic continuity equation for electrons and on the wave equation for an electromagnetic wave passing through the discharge plasma. These equations were solved together and in a self-consistent manner. For simplicity, the continuity equation was solved in one dimension only and the electromagnetic wave was assumed to be plane and transversal. Both equations were solved numerically and the spatio-temporal dependences of electron concentration and the amplitude of the microwave electric field were obtained. It was found that the discharge development depends, significantly, on the initial spatial distribution of electron concentration. Two different cases were studied: the discharge development during the first microwave pulse only and after several successive pulses. The calculations were performed particularly for the discharge in nitrogen. The results were compared with experimental data from our previous work.
Winds driven by super-star clusters: The self-consistent radiative solution
Silich, S A; Rodríguez-Gónzalez, A; Silich, Sergiy; Tenorio-Tagle, Guillermo; Rodriguez-Gonzalez, Ary
2004-01-01
Here we present a self-consistent stationary solution for spherically symmetric winds driven by massive star clusters under the impact of radiative cooling. We demonstrate that cooling may modify drastically the distribution of temperature if the rate of injected energy approaches a critical value. We also prove that the stationary wind solution does not exist whenever the energy radiated away at the star cluster center exceeds ~ 30% of the energy deposition rate. Finally we thoroughly discuss the expected appearance of super-star cluster winds in the X-ray and visible line regimes. The three solutions here found: the quasi-adiabatic, the strongly radiative wind and the inhibited stationary solution, are then compared to the winds from Arches cluster, NGC 4303 central cluster and to the supernebula in NGC 5253.
Self-consistent depth profiling and imaging of GaN-based transistors using ion microbeams
Energy Technology Data Exchange (ETDEWEB)
Redondo-Cubero, A., E-mail: andres.redondo@uam.es [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Departamento de Física Aplicada y Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Corregidor, V. [IPFN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal); Vázquez, L. [Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, 28049 Madrid (Spain); Alves, L.C. [C2TN, Instituto Superior Técnico, Campus Tecnológico e Nuclear, Universidade de Lisboa, 2686-953 Bobadela (Portugal)
2015-04-01
Using an ion microprobe, a comprehensive lateral and in-depth characterization of a single GaN-based high electron mobility transistor is carried out by means of Rutherford backscattering spectrometry (RBS) in combination with particle induced X-ray emission (PIXE). Elemental distribution was obtained for every individual section of the device (wafer, gate and source contact), identifying the basic constituents of the transistor (including the detection of the passivant layer) and checking its homogeneity. A self-consistent analysis of each individual regions of the transistor was carried out with a simultaneous fit of RBS and PIXE spectra with two different beam conditions. Following this approach, the quantification of the atomic content and the layer thicknesses was successfully achieved overcoming the mass-depth ambiguity of certain elements.
Similarities between Prescott Lecky's theory of self-consistency and Carl Rogers' self-theory.
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.
A self consistent chemically stratified atmosphere model for the roAp star 10 Aquilae
Nesvacil, Nicole; Ryabchikova, Tanya A; Kochukhov, Oleg; Akberov, Artur; Weiss, Werner W
2012-01-01
Context: Chemically peculiar A type (Ap) stars are a subgroup of the CP2 stars which exhibit anomalous overabundances of numerous elements, e.g. Fe, Cr, Sr and rare earth elements. The pulsating subgroup of the Ap stars, the roAp stars, present ideal laboratories to observe and model pulsational signatures as well as the interplay of the pulsations with strong magnetic fields and vertical abundance gradients. Aims: Based on high resolution spectroscopic observations and observed stellar energy distributions we construct a self consistent model atmosphere, that accounts for modulations of the temperature-pressure structure caused by vertical abundance gradients, for the roAp star 10 Aquilae (HD 176232). We demonstrate that such an analysis can be used to determine precisely the fundamental atmospheric parameters required for pulsation modelling. Methods: Average abundances were derived for 56 species. For Mg, Si, Ca, Cr, Fe, Co, Sr, Pr, and Nd vertical stratification profiles were empirically derived using the...
The Spectrum of the Baryon Masses in a Self-consistent SU(3) Quantum Skyrme Model
Jurciukonis, Darius; Regelskis, Vidas
2012-01-01
The semiclassical SU(3) Skyrme model is traditionally considered as describing a rigid quantum rotator with the profile function being fixed by the classical solution of the corresponding SU(2) Skyrme model. In contrast, we go beyond the classical profile function by quantizing the SU(3) Skyrme model canonically. The quantization of the model is performed in terms of the collective coordinate formalism and leads to the establishment of purely quantum corrections of the model. These new corrections are of fundamental importance. They are crucial in obtaining stable quantum solitons of the quantum SU(3) Skyrme model, thus making the model self-consistent and not dependent on the classical solution of the SU(2) case. We show that such a treatment of the model leads to a family of stable quantum solitons that describe the baryon octet and decuplet and reproduce the experimental values of their masses.
SALT Spectropolarimetry and Self-Consistent SED and Polarization Modeling of Blazars
Böttcher, Markus; van Soelen, Brian; Britto, Richard; Buckley, David; Marais, Johannes; Schutte, Hester
2017-09-01
We report on recent results from a target-of-opportunity program to obtain spectropolarimetry observations with the Southern African Large Telescope (SALT) on flaring gamma-ray blazars. SALT spectropolarimetry and contemporaneous multi-wavelength spectral energy distribution (SED) data are being modelled self-consistently with a leptonic single-zone model. Such modeling provides an accurate estimate of the degree of order of the magnetic field in the emission region and the thermal contributions (from the host galaxy and the accretion disk) to the SED, thus putting strong constraints on the physical parameters of the gamma-ray emitting region. For the specific case of the $\\gamma$-ray blazar 4C+01.02, we demonstrate that the combined SED and spectropolarimetry modeling constrains the mass of the central black hole in this blazar to $M_{\\rm BH} \\sim 10^9 \\, M_{\\odot}$.
Self-Consistent Fokker-Planck Treatment Of Particle Distributions in Astrophysical Plasmas
Nayakshin, S; Nayakshin, Sergei; Melia, Fulvio
1997-01-01
High-energy, multi-component plasmas in which pair creation and annihilation, lepton-lepton scattering, lepton-proton scattering, and Comptonization all contribute to establishing the particle and photon distributions, are present in a broad range of compact astrophysical objects. Earlier work has included much of the microphysics needed to account for electron-photon and electron-proton interactions, but little has been done to handle the redistribution of the particles as a result of their Coulomb interaction with themselves in an arbitrary case. Our goal here is to use a Fokker-Planck approach in order to develop a fully self-consistent theory for the interaction of arbitrarily distributed particles and radiation to arrive at an accurate representation of the high-energy plasma in these sources. We conduct several tests representative of two dominant segments of parameter space and discuss physical implications of the non-Maxwellian distribution function. Approximate analytical forms for the electron distr...
Ab initio self-consistent x-ray absorption fine structure analysis for metalloproteins.
Dimakis, Nicholas; Bunker, Grant
2006-12-01
X-ray absorption fine structure is a powerful tool for probing the structures of metals in proteins in both crystalline and noncrystalline environments. Until recently, a fundamental problem in biological XAFS has been that ad hoc assumptions must be made concerning the vibrational properties of the amino acid residues that are coordinated to the metal to fit the data. Here, an automatic procedure for accurate structural determination of active sites of metalloproteins is presented. It is based on direct multiple-scattering simulation of experimental X-ray absorption fine structure spectra combining electron multiple scattering calculations with density functional theory calculations of vibrational modes of amino acid residues and the genetic algorithm differential evolution to determine a global minimum in the space of fitting parameters. Structure determination of the metalloprotein active site is obtained through a self-consistent iterative procedure with only minimal initial information.
Phase diagram of rod-coil diblock copolymer melts by self-consistent field theory
Yan, Dadong; Tang, Jiuzhou; Jiang, Ying; Zhang, Xinghua; Chen, Jeff
A unified phase diagram is presented for rod-coil diblock copolymer melts in the isotropic phase regime as a function of the asymmetric parameter. The study is based on free-energy calculation, which incorporates three-dimensional spatial variations of the volume fraction with angular dependence. The wormlike-chain model is used in a self-consistent field treatment. Body-centered cubic, A15, hexagonal, gyroid, and lamellar structures where the rod segments are packed inside the convex rod-coil interface are found stable. As the conformational asymmetric parameter increases, the A15 phase region expands and the gyroid phase region reduces. The stability of the structures is analyzed by concepts such as packing frustration, spinodal limit, and interfacial curvature.
The 0nbb-decay nuclear matrix elements with self-consistent short-range correlations
Simkovic, Fedor; Muther, Herbert; Rodin, Vadim; Stauf, Markus
2009-01-01
A self-consistent calculation of nuclear matrix elements of the neutrinoless double beta decays (0nbb) of 76Ge, 82Se, 96Zr, 100Mo, 116Cd, 128Te, 130Te and 130Xe is presented in the framework of the renormalized quasiparticle random phase approximation (RQRPA) and the standard QRPA. The pairing and residual interactions as well as the two-nucleon short-range correlations are for the first time derived from the same modern realistic nucleon-nucleon potentials, namely from charge-dependent Bonn potential (CD-Bonn) and the Argonne V18 potential. In a comparison with the traditional approach of using the Miller-Spencer Jastrow correlations matrix elements for the 0nbb-decay are obtained, which are larger in magnitude. We analyze the differences among various two-nucleon correlations including those of the unitary correlation operator method (UCOM) and quantify the uncertainties in the calculated 0nbb-decay matrix elements.
Raychaudhuri equation in the self-consistent Einstein-Cartan theory with spin-density
Fennelly, A. J.; Krisch, Jean P.; Ray, John R.; Smalley, Larry L.
1988-01-01
The physical implications of the Raychaudhuri equation for a spinning fluid in a Riemann-Cartan spacetime is developed and discussed using the self-consistent Lagrangian based formulation for the Einstein-Cartan theory. It was found that the spin-squared terms contribute to expansion (inflation) at early times and may lead to a bounce in the final collapse. The relationship between the fluid's vorticity and spin angular velocity is clarified and the effect of the interaction terms between the spin angular velocity and the spin in the Raychaudhuri equation investigated. These results should prove useful for studies of systems with an intrinsic spin angular momentum in extreme astrophysical or cosmological problems.
A self-consistent model for a longitudinal discharge excited He-Sr recombination laser
Energy Technology Data Exchange (ETDEWEB)
Carman, R.J. (Centre for Lasers and Applications, Macquarie University, Sydney NSW 2109 (AU))
1990-09-01
A computer model has been developed to simulate the plasma kinetics in a high-repetition frequency, discharge excited He-Sr recombination laser. A detailed rate equation analysis, incorporating about 80 collisional and radiative processes, is used to determine the temporal and spatial (radial) behavior of the discharge parameters and the intracavity laser field during the current pulse, recombination phase, and afterglow periods. The set of coupled first-order ordinary differential equations used to describe the plasma and external electrical circuit are integrated over multiple discharge cycles to yield fully self-consistent results. The computer model has been used to simulate the behavior of the laser for a set of standard conditions corresponding to typical operating conditions. The species population densities predicted by the model are compared with radial and time-dependent Hook measurements determined experimentally for the same set of standard conditions.
Macro-particle FEL model with self-consistent spontaneous radiation
Litvinenko, Vladimir N
2015-01-01
Spontaneous radiation plays an important role in SASE FELs and storage ring FELs operating in giant pulse mode. It defines the correlation function of the FEL radiation as well as its many spectral features. Simulations of these systems using randomly distributed macro-particles with charge much higher that of a single electron create the problem of anomalously strong spontaneous radiation, limiting the capabilities of many FEL codes. In this paper we present a self-consistent macro-particle model which provided statistically exact simulation of multi-mode, multi-harmonic and multi-frequency short-wavelength 3-D FELs including the high power and saturation effects. The use of macro-particle clones allows both spontaneous and induced radiation to be treated in the same fashion. Simulations using this model do not require a seed and provide complete temporal and spatial structure of the FEL optical field.
Ishikawa, Akira; Osono, Katsuya; Nobuhiro, Atsushi; Mizumoto, Yoshihiko; Torimoto, Tsukasa; Ishihara, Hajime
2013-03-28
The design of the interplay between light and nanomaterials by the effect of localized-surface-plasmon resonance in metallic nanostructures is a fascinating subject, and recently, a lot of research has been carried out from both fundamental and applicational points of view. In this paper, we demonstrate the theories for describing the self-consistent interplay between the electronic states in the nanomaterials, the localized surface plasmons in the metallic nanostructures, and the light field, which provides insight into how the photoexcitation processes are modified through microscopic energy exchanges. As examples of such demonstrations, we show two cases, i.e., the interaction between a single metallic nanosphere and a quantum dot, and that between metallic nanostructures forming a nanogap and dimer molecules, where a peculiar dependence of photoexcitation processes on the distance between the metallic nanostructure and the absorbers arises depending on the respective characteristics of their interplay.
A thermodynamic self-consistent theory of asymmetric hard-core Yukawa mixtures
Pellicane, Giuseppe; Caccamo, Carlo
2016-10-01
We perform structural and thermodynamic calculations in the framework of the modified hypernetted chain (MHNC) integral equation closure to the Ornstein-Zernike equation for binary mixtures of size-different particles interacting with hard-core Yukawa pair potentials. We use the Percus-Yevick (PY) bridge functions of a binary mixture of hard-sphere (HSM) particles. The hard-sphere diameters of the PY bridge functions of the HSM system are adjusted so to achieve thermodynamic consistency between the virial and compressibility equations of state. We show the benefit of thermodynamic consistency by comparing the MHNC results with the available computer simulation data reported in the literature, and we demonstrate that the self-consistent thermodynamic theory provides a better reproduction of the simulation data over other microscopic theories.
Hübener, Hannes; Giustino, Feliciano
2014-02-01
We present the implementation of linear-response time-dependent density functional theory based on the self-consistent Sternheimer equation and employing a basis set of numerical pseudo-atomic orbitals. We demonstrate this method by presenting test calculations on systems of increasing size ranging from benzene to chlorophyll a, and by comparing our results with those obtained within Casida's formalism and with previous calculations. We provide a detailed assessment of the accuracy of this method, both in relation to the use of local orbitals for describing electronic excitations and to the handling of the frequency response using Padé approximants. We establish a simple criterion for estimating a priori the accuracy of the basis set in the calculation of optical spectra. We show that the computational cost of this method scales quadratically with the system size.
A self-consistent GW approach to the van der Waals potential for a helium dimer.
Shoji, Toru; Kuwahara, Riichi; Ono, Shota; Ohno, Kaoru
2016-09-21
van der Waals interaction between two helium (He) atoms is studied by calculating the total energy as a function of the He-He distance within the self-consistent GW approximation, which is expected to behave correctly in the long wavelength limit. In the Born-Oppenheimer (BO) approximation, the pair potential curve has its minimum value at 2.87 Å, which is somewhat larger than the local density approximation result, 2.40 Å, and is closer to previous quantum chemistry results. The expectation value for the interatomic distance, calculated by solving the Schrödinger equation for the two nuclei problem using the BO potential energy curve, is 30 Å, which is smaller but of the same order as previous experimental and theoretical results.
Nuclear level densities with pairing and self-consistent ground-state shell effects
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).
A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood
Bell, Cameron P. M.; Mamajek, Eric E.; Naylor, Tim
2015-11-01
We present a self-consistent, absolute isochronal age scale for young ( ≲ 200 Myr), nearby ( ≲ 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the τ2 maximum-likelihood fitting statistic of Naylor & Jeffries in the MV, V - J colour-magnitude diagram. The final adopted ages for the groups are as follows: 149^{+51}_{-19} {Myr} for the AB Dor moving group, 24 ± 3 Myr for the β Pic moving group (BPMG), 45^{+11}_{-7} {Myr} for the Carina association, 42^{+6}_{-4} {Myr} for the Columba association, 11 ± 3 Myr for the η Cha cluster, 45 ± 4 Myr for the Tucana-Horologium moving group (Tuc-Hor), 10 ± 3 Myr for the TW Hya association and 22^{+4}_{-3} {Myr} for the 32 Ori group. At this stage we are uncomfortable assigning a final, unambiguous age to the Argus association as our membership list for the association appears to suffer from a high level of contamination, and therefore it remains unclear whether these stars represent a single population of coeval stars. Our isochronal ages for both the BPMG and Tuc-Hor are consistent with recent lithium depletion boundary (LDB) ages, which unlike isochronal ages, are relatively insensitive to the choice of low-mass evolutionary models. This consistency between the isochronal and LDB ages instils confidence that our self-consistent, absolute age scale for young, nearby moving groups is robust, and hence we suggest that these ages be adopted for future studies of these groups. Software implementing the methods described in this study is available from http://www.astro.ex.ac.uk/people/timn/tau-squared/.
A full, self-consistent treatment of thermal wind balance on oblate fluid planets
Galanti, Eli; Kaspi, Yohai; Tziperman, Eli
2017-01-01
The nature of the flow below the cloud level on Jupiter and Saturn is still unknown. Relating the flow on these planets to perturbations in their density field is key to the analysis of the gravity measurements expected from both the Juno (Jupiter) and Cassini (Saturn) spacecrafts during 2016-17. Both missions will provide latitude-dependent gravity fields, which in principle could be inverted to calculate the vertical structure of the observed cloud-level zonal flow on these planets. Theories to date connecting the gravity field and the flow structure have been limited to potential theories under a barotropic assumption, or estimates based on thermal wind balance that allow analyzing baroclinic wind structures, but have made simplifying assumptions. Those include the effects of the deviations from spherical symmetry, the centrifugal force due to density perturbations, and self-gravitational effects of the density perturbations. Recent studies attempted to include some effects but not in a self-consistent manner. The present study introduces such a self-consistent perturbation approach to the thermal wind balance that incorporates all physical effects, and applies it to several example wind structures, both barotropic and baroclinic. The contribution of each term is analyzed, and the results are compared in the barotropic limit to those of potential theory. It is found that the dominant balance involves the original simplified thermal wind approach. This balance produces a good order-of-magnitude estimate of the gravitational moments, and is able, therefore, to address the order one question of how deep the flows are given measurements of gravitational moments. The additional terms are significantly smaller and none of these terms is dominant, so any approximation attempting to improve over the simplified thermal wind approach needs to include all other terms.
Self-consistent treatment of electrostatics in molecular DNA braiding through external forces.
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.
Bruijn, de V.G.; Broeke, van den L.J.P.; Leermakers, F.A.M.; Keurentjes, J.T.F.
2002-01-01
The self-assembly of a series of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) surfactants into spherical micelles has been analyzed by a numerical self-consistent-field model. A united atom description is used in which three segment types are identified, that is,
Bruijn, de V.G.; Broeke, van den L.J.P.; Leermakers, F.A.M.; Keurentjes, J.T.F.
2002-01-01
The self-assembly of a series of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) surfactants into spherical micelles has been analyzed by a numerical self-consistent-field model. A united atom description is used in which three segment types are identified, that is, CH2
Ge, Hao; Qian, Hong
2013-06-01
Nonequilibrium thermodynamics of a system situated in a sustained environment with influx and efflux is usually treated as a subsystem in a larger, closed "universe." A question remains with regard to what the minimally required description for the surrounding of such an open driven system is so that its nonequilibrium thermodynamics can be established solely based on the internal stochastic kinetics. We provide a solution to this problem using insights from studies of molecular motors in a chemical nonequilibrium steady state (NESS) with sustained external drive through a regenerating system or in a quasisteady state (QSS) with an excess amount of adenosine triphosphate (ATP), adenosine diphosphate (ADP), and inorganic phosphate (Pi). We introduce the key notion of minimal work that is needed, W(min), for the external regenerating system to sustain a NESS (e.g., maintaining constant concentrations of ATP, ADP and Pi for a molecular motor). Using a Markov (master-equation) description of a motor protein, we illustrate that the NESS and QSS have identical kinetics as well as the second law in terms of the same positive entropy production rate. The heat dissipation of a NESS without mechanical output is exactly the W(min). This provides a justification for introducing an ideal external regenerating system and yields a free-energy balance equation between the net free-energy input F(in) and total dissipation F(dis) in an NESS: F(in) consists of chemical input minus mechanical output; F(dis) consists of dissipative heat, i.e. the amount of useful energy becoming heat, which also equals the NESS entropy production. Furthermore, we show that for nonstationary systems, the F(dis) and F(in) correspond to the entropy production rate and housekeeping heat in stochastic thermodynamics and identify a relative entropy H as a generalized free energy. We reach a new formulation of Markovian nonequilibrium thermodynamics based on only the internal kinetic equation without further
Reduced Description of Stellar Dynamics by Moments of Gravitation Field
Stupka, A A
2016-01-01
Because of absence of time derivatives from scalar potential as a generalized coordinate of gravitation field (GF) in action of nonrelativistic gravitating system, application of the Hamilton method for description of GF mechanics was impossible. In the paper a transformation of the generalized coordinate of GF, that is based on continuity equation and minimal action principle, is proposed. A potential vector is introduced that is similar to fixing of Hamilton gauge of the electromagnetic field. This transformation gives possibility of the calculation a Hamilton function, removes mathematical troubles of the Jeans theory (Jeans swindle) and allows to construct kinetic theory of GF using statistical mechanics methods.
Catalyst dynamics: consequences for classical kinetic descriptions of reactors
DEFF Research Database (Denmark)
Johannessen, Tue; Larsen, Jane Hvolbæk; Chorkendorff, Ib
2001-01-01
The modelling of catalytic reactions/reactors has undergone great improvements since the introduction of empirical power-law kinetics in chemical reaction engineering and micro-kinetic models based on insight into the nature of elementary steps have appeared for many reactions. However, recent...... of the dynamical behaviour of some catalytic systems and discuss the corresponding Limitations in existing models for catalytic reactions and reactors. Catalytic reactors operated in non-steady-state are becoming more frequent in industry. The additional efforts needed to accurately simulate these types...... of reactors are discussed. Finally, we discuss the role of computational fluid dynamics (CFD) as a tool for detailed simulation of catalytic reactors....
Microscopic description of 258Fm fission dynamic with pairing
Directory of Open Access Journals (Sweden)
Scamps Guillaume
2016-01-01
Full Text Available Fission dynamic remains a challenge for nuclear microscopic theories. In order to understand the dynamic of the last stage of the fission process, the time-dependent Hartree-Fock approach with BCS pairing is applied to the describe the fission of the 258Fm. A good agreement is found for the one-body observables: the total kinetic energy and the average mass asymmetry. The non-physical dependence of two-body observables with the initial shape is discussed.
Self-consistent RPA calculations with Skyrme-type interactions: The skyrme_rpa program
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
A self-consistent model for the evolution of the gas produced in the debris disc of β Pictoris
Kral, Q.; Wyatt, M.; Carswell, R. F.; Pringle, J. E.; Matrà, L.; Juhász, A.
2016-09-01
This paper presents a self-consistent model for the evolution of gas produced in the debris disc of β Pictoris. Our model proposes that atomic carbon and oxygen are created from the photodissociation of CO, which is itself released from volatile-rich bodies in the debris disc due to grain-grain collisions or photodesorption. While the CO lasts less than one orbit, the atomic gas evolves by viscous spreading resulting in an accretion disc inside the parent belt and a decretion disc outside. The temperature, ionization fraction and population levels of carbon and oxygen are followed with the photodissociation region model CLOUDY, which is coupled to a dynamical viscous α model. We present new gas observations of β Pic, of C I observed with Atacama Pathfinder EXperiment and O I observed with Herschel, and show that these along with published C II and CO observations can all be explained with this new model. Our model requires a viscosity α > 0.1, similar to that found in sufficiently ionized discs of other astronomical objects; we propose that the magnetorotational instability is at play in this highly ionized and dilute medium. This new model can be tested from its predictions for high-resolution ALMA observations of C I. We also constrain the water content of the planetesimals in β Pic. The scenario proposed here might be at play in all debris discs and this model could be used more generally on all discs with C, O or CO detections.
Kral, Quentin; Carswell, Robert; Pringle, Jim; Matra, Luca; Juhasz, Attila
2016-01-01
This paper presents a self-consistent model for the evolution of gas produced in the debris disc of $\\beta$ Pictoris. Our model proposes that atomic carbon and oxygen are created from the photodissociation of CO, which is itself released from volatile-rich bodies in the debris disc due to grain-grain collisions or photodesorption. While the CO lasts less than one orbit, the atomic gas evolves by viscous spreading resulting in an accretion disc inside the parent belt and a decretion disc outside. The temperature, ionisation fraction and population levels of carbon and oxygen are followed with the photodissociation region model Cloudy, which is coupled to a dynamical viscous $\\alpha$ model. We present new gas observations of $\\beta$ Pic, of C I observed with APEX and O I observed with Herschel, and show that these along with published C II and CO observations can all be explained with this new model. Our model requires a viscosity $\\alpha$ > 0.1, similar to that found in sufficiently ionised discs of other astr...
Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S.; Shirley, Eric L.; Prendergast, David
2017-03-01
Constrained-occupancy delta-self-consistent-field (Δ SCF ) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1 s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The Δ SCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle Δ SCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.
Takahashi, Daisuke A
2015-01-01
The matrix-generalized Bogoliubov-de Gennes systems are recently considered by the present author [arXiv:1509.04242], and the time-dependent and self-consistent multi-soliton solutions are constructed based on the ansatz method. In this paper, restricting the problem to the static case, we exhaustively determine the self-consistent solutions using the inverse scattering theory. Solving the gap equation, we rigorously prove that the self-consistent potential must be reflectionless. As a supplementary topic, we elucidate the relation between the stationary self-consistent potentials and the soliton solutions in the matrix nonlinear Schr\\"odinger equation. The asymptotic formulae of multi-soliton solutions for sufficiently isolated solitons are also presented.
Third Minima in Thorium and Uranium Isotopes in a Self-Consistent Theory
Energy Technology Data Exchange (ETDEWEB)
McDonnell, J. D. [UTK/ORNL/LLNL; Nazarewicz, Witold [UTK/ORNL/University of Warsaw; Sheikh, J. A. [UTK/ORNL/University of Kashmir, India
2013-01-01
Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with dimolecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict very shallow potential-energy surfaces in the third minimum region.
Purpose: We investigate the interpretation of third-minimum configurations in terms of dimolecular (cluster) states. We study the isentropic potential-energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects.
Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider two Skyrme energy density functionals: a traditional functional SkM and a recent functional UNEDF1 optimized for fission studies.
Results: We predict very shallow or no third minima in the potential-energy surfaces of 232Th and 232U. In the lighter Th and U isotopes with N = 136 and 138, the third minima are better developed. We show that the reflection-asymmetric configurations around the third minimum can be associated with dimolecular states involving the spherical doubly magic 132Sn and a lighter deformed Zr or Mo fragment. The potential-energy surfaces for 228,232Th and 232U at several excitation energies are presented. We also study isotopic chains to demonstrate the evolution of the depth of the third minimum with neutron number.
Conclusions: We show that the neutron shell effect that governs the existence of the dimolecular states around the third minimum is consistent with the spherical-to-deformed shape transition in the Zr andMo isotopes around N = 58.We demonstrate that the depth of
Third minima in thorium and uranium isotopes in a self-consistent theory
McDonnell, J. D.; Nazarewicz, W.; Sheikh, J. A.
2013-05-01
Background: Well-developed third minima, corresponding to strongly elongated and reflection-asymmetric shapes associated with dimolecular configurations, have been predicted in some non-self-consistent models to impact fission pathways of thorium and uranium isotopes. These predictions have guided the interpretation of resonances seen experimentally. On the other hand, self-consistent calculations consistently predict very shallow potential-energy surfaces in the third minimum region.Purpose: We investigate the interpretation of third-minimum configurations in terms of dimolecular (cluster) states. We study the isentropic potential-energy surfaces of selected even-even thorium and uranium isotopes at several excitation energies. In order to understand the driving effects behind the presence of third minima, we study the interplay between pairing and shell effects.Methods: We use the finite-temperature superfluid nuclear density functional theory. We consider two Skyrme energy density functionals: a traditional functional SkM* and a recent functional UNEDF1 optimized for fission studies.Results: We predict very shallow or no third minima in the potential-energy surfaces of 232Th and 232U. In the lighter Th and U isotopes with N=136 and 138, the third minima are better developed. We show that the reflection-asymmetric configurations around the third minimum can be associated with dimolecular states involving the spherical doubly magic 132Sn and a lighter deformed Zr or Mo fragment. The potential-energy surfaces for 228,232Th and 232U at several excitation energies are presented. We also study isotopic chains to demonstrate the evolution of the depth of the third minimum with neutron number.Conclusions: We show that the neutron shell effect that governs the existence of the dimolecular states around the third minimum is consistent with the spherical-to-deformed shape transition in the Zr and Mo isotopes around N=58. We demonstrate that the depth of the third minimum
Watching coherent molecular structural dynamics during photoreaction: beyond kinetic description
Lemke, Henrik T; Hartsock, Robert; van Driel, Tim Brandt; Chollet, Matthieu; Glownia, J M; Song, Sanghoon; Zhu, Diling; Pace, Elisabetta; Nielsen, Martin M; Benfatto, Maurizio; Gaffney, Kelly J; Collet, Eric; Cammarata, Marco
2015-01-01
A deep understanding of molecular photo-transformations occurring is challenging because of the complex interaction between electronic and nuclear structure. The initially excited electronic energy dissipates into electronic and structural reconfigurations often in less than a billionth of a second. Molecular dynamics induced by photoexcitation have been very successfully studied with femtosecond optical spectroscopies, but electronic and nuclear dynamics are often very difficult to disentangle. X-ray based spectroscopies can reduce the ambiguity between theoretical models and experimental data, but it is only with the recent development of bright ultrafast X-ray sources, that key information during transient molecular processes can be obtained on their intrinsic timescale. We use Free Electron Laser (FEL) based time-resolved X-ray Absorption Near Edge Structure (XANES) measurements around the Iron K-edge of a spin crossover prototypical compound. We reveal its transformation from the ligand-located electroni...
Numerical Description of Dynamic U-value Technologies
DEFF Research Database (Denmark)
Winther, Frederik Vildbrad; Heiselberg, Per; Jensen, Rasmus Lund
2016-01-01
for cooling. Therefore in order to achieve zero-energy-building, optimum static U- and g-value solutions in zero-energy-building concepts needs to be supplied with renewable energy harvesting technologies. In order to lower the energy demand for heating without increasing the energy demand for cooling......The transparent part of the façade has the largest heat loss, when compared to the opaque part and an airtight envelope solution. A reduction of the heat loss through the transparent part of the façade leads to a decrease in energy demand for heating; however it increases the energy demand...... requires the development and usage of dynamic U-value technologies. A full-scale test facility, divided into two identical facades, is used, enabling the development of a calculation model for dynamic U-value technologies. The model focuses on the energy transport through the insulated part...
A self-consistent, absolute isochronal age scale for young moving groups in the solar neighbourhood
Bell, Cameron P M; Naylor, Tim
2015-01-01
We present a self-consistent, absolute isochronal age scale for young (< 200 Myr), nearby (< 100 pc) moving groups in the solar neighbourhood based on homogeneous fitting of semi-empirical pre-main-sequence model isochrones using the tau^2 maximum-likelihood fitting statistic of Naylor & Jeffries in the M_V, V-J colour-magnitude diagram. The final adopted ages for the groups are: 149+51-19 Myr for the AB Dor moving group, 24+/-3 Myr for the {\\beta} Pic moving group (BPMG), 45+11-7 Myr for the Carina association, 42+6-4 Myr for the Columba association, 11+/-3 Myr for the {\\eta} Cha cluster, 45+/-4 Myr for the Tucana-Horologium moving group (Tuc-Hor), 10+/-3 Myr for the TW Hya association, and 22+4-3 Myr for the 32 Ori group. At this stage we are uncomfortable assigning a final, unambiguous age to the Argus association as our membership list for the association appears to suffer from a high level of contamination, and therefore it remains unclear whether these stars represent a single population of co...
Directory of Open Access Journals (Sweden)
Damiano Monelli
2010-11-01
Full Text Available We present here two self-consistent implementations of a short-term earthquake probability (STEP model that produces daily seismicity forecasts for the area of the Italian national seismic network. Both implementations combine a time-varying and a time-invariant contribution, for which we assume that the instrumental Italian earthquake catalog provides the best information. For the time-invariant contribution, the catalog is declustered using the clustering technique of the STEP model; the smoothed seismicity model is generated from the declustered catalog. The time-varying contribution is what distinguishes the two implementations: 1 for one implementation (STEP-LG, the original model parameterization and estimation is used; 2 for the other (STEP-NG, the mean abundance method is used to estimate aftershock productivity. In the STEP-NG implementation, earthquakes with magnitude up to ML= 6.2 are expected to be less productive compared to the STEP-LG implementation, whereas larger earthquakes are expected to be more productive. We have retrospectively tested the performance of these two implementations and applied likelihood tests to evaluate their consistencies with observed earthquakes. Both of these implementations were consistent with the observed earthquake data in space: STEP-NG performed better than STEP-LG in terms of forecast rates. More generally, we found that testing earthquake forecasts issued at regular intervals does not test the full power of clustering models, and future experiments should allow for more frequent forecasts starting at the times of triggering events.
A self-consistent impedance method for electromagnetic surface impedance modeling
Thiel, David V.; Mittra, Raj
2001-01-01
A two-dimensional, self-consistent impedance method has been derived and used to calculate the electromagnetic surface impedance above buried objects at very low frequencies. The earth half space is discretized using an array of impedance elements. Inhomogeneities in the complex permittivity of the earth are reflected in variations in these impedance elements. The magnetic field is calculated for each cell in the solution space using a difference equation derived from Faraday's and Ampere's laws. It is necessary to include an air layer above the earth's surface to allow the scattered magnetic field to be calculated at the surface. The source field is applied above the earth's surface as a Dirichlet boundary condition, whereas the Neumann condition is employed at all other boundaries in the solution space. This, in turn, enables users to use both finite and infinite magnetic field sources as excitations. The technique is shown to be computationally efficient and yields reasonably accurate results when applied to a number of one- and two-dimensional earth structures with a known surface impedance distribution.
Energy Technology Data Exchange (ETDEWEB)
Pozdniakov, Sergey; Tsang, Chin-Fu
2004-01-02
In this paper, we consider an approach for estimating the effective hydraulic conductivity of a 3D medium with a binary distribution of local hydraulic conductivities. The medium heterogeneity is represented by a combination of matrix medium conductivity with spatially distributed sets of inclusions. Estimation of effective conductivity is based on a self-consistent approach introduced by Shvidler (1985). The tensor of effective hydraulic conductivity is calculated numerically by using a simple system of equations for the main diagonal elements. Verification of the method is done by comparison with theoretical results for special cases and numerical results of Desbarats (1987) and our own numerical modeling. The method was applied to estimating the effective hydraulic conductivity of a 2D and 3D fractured porous medium. The medium heterogeneity is represented by a combination of matrix conductivity and a spatially distributed set of highly conductive fractures. The tensor of effective hydraulic conductivity is calculated for parallel- and random-oriented sets of fractures. The obtained effective conductivity values coincide with Romm's (1966) and Snow's (1969) theories for infinite fracture length. These values are also physically acceptable for the sparsely-fractured-medium case with low fracture spatial density and finite fracture length. Verification of the effective hydraulic conductivity obtained for a fractured porous medium is done by comparison with our own numerical modeling for a 3D case and with Malkovsky and Pek's (1995) results for a 2D case.
Stochastic self-consistent Green's function second-order perturbation theory (sGF2)
Neuhauser, Daniel; Zgid, Dominika
2016-01-01
The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation. The numerical scaling of GF2 is quite steep however, $O({N^5})$ (where the pre-factor is often hundreds), effectively preventing its application to large systems. Here, we develop a stochastic approach to GF2 (sGF2) where the self-energy is evaluated by a random-vector decomposition of Green's functions so that the dominant part of the calculation scales quasi linearly with system size. A study of hydrogen chains shows that the resulting approach is numerically efficient and accurate, as the stochastic errors are very small, 0.05% of the correlation energy for large systems with only a moderate computational effort. The method also yields automatically efficient MP2 energies and is automatically temperature dependent.
Towards Self-Consistent Modelling of the Sgr A* Accretion Flow: Linking Theory and Observation
Roberts, Shawn R; Jiang, Yan-Fei; Ostriker, Jeremiah P
2016-01-01
The interplay between supermassive black holes (SMBHs) and their environments is believed to command an essential role in galaxy evolution. The majority of these SMBHs are in the radiative inefficient accretion phase where this interplay remains elusive, but suggestively important, due to few observational constraints. To remedy this, we directly fit 2-D hydrodynamic simulations to Chandra observations of Sgr A* with Markov Chain Monte Carlo sampling, self-consistently modelling the 2-D inflow-outflow solution for the first time. We find the temperature and density at flow onset are consistent with the origin of the gas in the stellar winds of massive stars in the vicinity of Sgr A*. We place the first observational constraints on the angular momentum of the gas and estimate the centrifugal radius, r$_c$ $\\approx$ 0.056 r$_b$ $\\approx8\\times10^{-3}$ pc, where r$_b$ is the Bondi radius. Less than 1\\% of the inflowing gas accretes onto the SMBH, the remainder being ejected in a polar outflow. For the first time...
A parameter study of self-consistent disk models around Herbig AeBe stars
Meijer, J; De Koter, A; Dullemond, C P; Van Boekel, R; Waters, L B F M
2008-01-01
We present a parameter study of self-consistent models of protoplanetary disks around Herbig AeBe stars. We use the code developed by Dullemond and Dominik, which solves the 2D radiative transfer problem including an iteration for the vertical hydrostatic structure of the disk. This grid of models will be used for several studies on disk emission and mineralogy in followup papers. In this paper we take a first look on the new models, compare them with previous modeling attempts and focus on the effects of various parameters on the overall structure of the SED that leads to the classification of Herbig AeBe stars into two groups, with a flaring (group I) or self-shadowed (group II) SED. We find that the parameter of overriding importance to the SED is the total mass in grains smaller than 25um, confirming the earlier results by Dullemond and Dominik. All other parameters studied have only minor influences, and will alter the SED type only in borderline cases. We find that there is no natural dichotomy between ...
Self-consistent modeling of terahertz waveguide and cavity with frequency-dependent conductivity
Huang, Y. J.; Chu, K. R.; Thumm, M.
2015-01-01
The surface resistance of metals, and hence the Ohmic dissipation per unit area, scales with the square root of the frequency of an incident electromagnetic wave. As is well recognized, this can lead to excessive wall losses at terahertz (THz) frequencies. On the other hand, high-frequency oscillatory motion of conduction electrons tends to mitigate the collisional damping. As a result, the classical theory predicts that metals behave more like a transparent medium at frequencies above the ultraviolet. Such a behavior difference is inherent in the AC conductivity, a frequency-dependent complex quantity commonly used to treat electromagnetics of metals at optical frequencies. The THz region falls in the gap between microwave and optical frequencies. However, metals are still commonly modeled by the DC conductivity in currently active vacuum electronics research aimed at the development of high-power THz sources (notably the gyrotron), although a small reduction of the DC conductivity due to surface roughness is sometimes included. In this study, we present a self-consistent modeling of the gyrotron interaction structures (a metallic waveguide or cavity) with the AC conductivity. The resulting waveguide attenuation constants and cavity quality factors are compared with those of the DC-conductivity model. The reduction in Ohmic losses under the AC-conductivity model is shown to be increasingly significant as the frequency reaches deeper into the THz region. Such effects are of considerable importance to THz gyrotrons for which the minimization of Ohmic losses constitutes a major design consideration.
Self-consistent second-order Green’s function perturbation theory for periodic systems
Energy Technology Data Exchange (ETDEWEB)
Rusakov, Alexander A., E-mail: rusakov@umich.edu; Zgid, Dominika [Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109 (United States)
2016-02-07
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green’s function methods capable of quantitatively describing weak and at least qualitatively strong correlations appear as promising candidates for computational treatment of periodic systems. We present a periodic implementation of temperature-dependent self-consistent 2nd-order Green’s function (GF2) method, where the self-energy is evaluated in the basis of atomic orbitals. Evaluating the real-space self-energy in atomic orbitals and solving the Dyson equation in k-space are the key components of a computationally feasible algorithm. We apply this technique to the one-dimensional hydrogen lattice — a prototypical crystalline system with a realistic Hamiltonian. By analyzing the behavior of the spectral functions, natural occupations, and self-energies, we claim that GF2 is able to recover metallic, band insulating, and at least qualitatively Mott regimes. We observe that the iterative nature of GF2 is essential to the emergence of the metallic and Mott phases.
Revised self-consistent continuum solvation in electronic-structure calculations
Andreussi, Oliviero; Marzari, Nicola
2011-01-01
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. We first recast the problem in terms of induced polarization charges that act as a direct mapping of the self-consistent continuum dielectric; this allows to define a functional form for the dielectric that is well behaved both in the high-density region of the nuclear charges and in the low-density region where the electronic wavefunctions decay into the solvent. Second, we outline an iterative procedure to solve the Poisson equation for the quantum fragment embedded in the solvent that does not require multi-grid algorithms, is trivially parallel, and can be applied to any Bravais crystallographic system. Last, we capture some of the non-electrostatic or cavitation terms via a combined use of the quantum volume and quantum s...
Self-consistent multicomponent plasma sheath theory for the extraction of H- ions (invited)
Becker, Reinard
2004-05-01
A self-consistent one-dimensional plasma sheath theory is presented to provide the basis for a correct numerical simulation of the extraction of volume produced H- ions. The plasma may consist not only of electrons and H- ions, but may also contain other positive ions such as protons, molecular ions and those of heavier elements, like cesium or tantalum. For the transition from the classical plasma sheath with a falling potential to the extraction region for H- ions with an increasing potential there exists the problem of a saddle point with adverse optical properties. This is eliminated by requiring sufficient space charge of H- ions near the extraction electrode. The formation of a virtual cathode in the extraction region by reflected positive ions is also taken into account. The integration of the Poisson equation in the extraction region establishes a criterion to avoid the creation of a nonphysical periodical sequence of potential maximums and minima. This criterion is an antithesis to the Bohm sheath criterion and has a corresponding interpretation: a virtual cathode in the extraction region can only be avoided, if the space charge of positive ions rapidly decreases. The acceptable range of parameters is thus reduced considerably. The resulting axial potential function is then used to derive the shape of the plasma wall electrode in the vicinity of the ion beam edge in order to obtain an aberration free beam boundary, this information being equivalent to the Pierce angle in the case of solid electron or ion emitters.
Randol, B. M.; Christian, E. R.
2014-12-01
In a previous study (Randol and Christian, submitted to JGR, April 2014), numerical simulations of protons and anti-protons obeying Coulomb's law provided key insight into the self-consistent generation of κ distributions in space plasmas. In that study, the velocity distribution function (VDF) first formed a tail with the common spectral index of -5 and then gradually became a κ-r distribution, with κ = 1.5, corresponding to the common spectrum. The form of this distribution was found to relate to the electric field distribution function (EDF). These results were robust to a range of initialized densities and thermal speeds; however, this range of parameters did not include values close to those of the solar wind at 1 AU. Here we report on simulations of the same type but for a broader range of parameters, including those of the solar wind and corona. Our earliest findings indicate a lack of consistency in the VDF with the common spectrum, the cause of which again lies in the EDF. The results are instructive for understanding the solar wind ion VDF core and tail, as well as for κ distributed plasmas in general.
Replica Ornstein-Zernike self-consistent theory for mixtures in random pores.
Pellicane, G; Caccamo, C; Wilson, D S; Lee, L L
2004-06-01
We present a self-consistent integral equation theory for a binary liquid in equilibrium with a disordered medium, based on the formalism of the replica Ornstein-Zernike (ROZ) equations. Specifically, we derive direct formulas for the chemical potentials and the zero-separation theorems (the latter provide a connection between the chemical potentials and the fluid cavity distribution functions). Next we solve a modified-Verlet closure to ROZ equations, which has built-in parameters that can be adjusted to satisfy the zero-separation theorems. The degree of thermodynamic consistency of the theory is also kept under control. We model the binary fluid in random pores as a symmetrical binary mixture of nonadditive hard spheres in a disordered hard-sphere matrix and consider two different values of the nonadditivity parameter and of the quenched matrix packing fraction, at different mixture concentrations. We compare the theoretical structural properties as obtained through the present approach with Percus-Yevick and Martinov-Sarkisov integral equation theories, and assess both structural and thermodynamic properties by performing canonical standard and biased grand canonical Monte Carlo simulations. Our theory appears superior to the other integral equation schemes here examined and provides reliable estimates of the chemical potentials. This feature should be useful in studying the fluid phase behavior of model adsorbates in random pores in general.
Tsiklauri, David
2010-01-01
1.5D Vlasov-Maxwell simulations are employed to model electromagnetic emission generation in a fully self-consistent plasma kinetic model for the first time in the solar physics context. The simulations mimic the plasma emission mechanism and Larmor drift instability in a plasma thread that connects the Sun to Earth with the spatial scales compressed appropriately. The effects of spatial density gradients on the generation of electromagnetic radiation are investigated. It is shown that 1.5D inhomogeneous plasma with a uniform background magnetic field directed transverse to the density gradient is aperiodically unstable to Larmor-drift instability. The latter results in a novel effect of generation of electromagnetic emission at plasma frequency. When density gradient is removed (i.e. when plasma becomes stable to Larmor-drift instability) and a $low$ density, super-thermal, hot beam is injected along the domain, in the direction perpendicular to the magnetic field, plasma emission mechanism generates non-esc...
Astrometric Monitoring of the HR 8799 Planets: Orbit Constraints from Self-Consistent Measurements
Konopacky, Q M; Macintosh, B A; Galicher, R; Barman, T S; Metchev, S A; Zuckerman, B
2016-01-01
We present new astrometric measurements from our ongoing monitoring campaign of the HR 8799 directly imaged planetary system. These new data points were obtained with NIRC2 on the W.M. Keck II 10 meter telescope between 2009 and 2014. In addition, we present updated astrometry from previously published observations in 2007 and 2008. All data were reduced using the SOSIE algorithm, which accounts for systematic biases present in previously published observations. This allows us to construct a self-consistent data set derived entirely from NIRC2 data alone. From this dataset, we detect acceleration for two of the planets (HR 8799b and e) at $>$3$\\sigma$. We also assess possible orbital parameters for each of the four planets independently. We find no statistically significant difference in the allowed inclinations of the planets. Fitting the astrometry while forcing coplanarity also returns $\\chi^2$ consistent to within 1$\\sigma$ of the best fit values, suggesting that if inclination offsets of $\\lesssim$20$^{o...
Angeli, Celestino; Sparta, Manuel; Cimiraglia, Renzo
2006-03-01
A recently proposed a priori localization technique is used to exploit the possibility to reduce the number of active orbitals in a Complete Active Space Self Consistent Field calculation. The work relies on the fact that the new approach allows a strict control on the nature of the active orbitals and therefore makes it possible to include in the active space only the relevant orbitals. The idea is tested on the calculation of the energy barrier for rigid rotation of linear polyenes. In order to obtain a relevant set of data, a number of possible rotations around double bonds have been considered in the ethylene, butadiene, hexatriene, octatetraene, decapentaene, dodecahexaene molecules. The possibility to reduce the dimension of the active space has been investigated, considering for each possible rotation different active spaces ranging from the minimal dimension of 2 electrons in 2 π orbitals to the π-complete space. The results show that the rigid isomerization in the polyene molecules can be described with a negligible loss in accuracy with active spaces no larger than ten orbitals and ten electrons. In the special case of the rotation around the terminal double bond, the space can be further reduced to six orbitals and six electrons with a large decrease of the computational cost. An interesting summation rule has been found and verified for the stabilization of the energy barriers as a function of the dimension of the conjugated lateral chains and of the dimension of the active space.
SELF-CONSISTENT FIELD MODEL OF BRUSHES FORMED BY ROOT-TETHERED DENDRONS
Directory of Open Access Journals (Sweden)
E. B. Zhulina
2015-05-01
Full Text Available We present an analytical self-consistent field (scf theory that describes planar brushes formed by regularly branched root-tethered dendrons of the second and third generations. The developed approach gives the possibility for calculation of the scf molecular potential acting at monomers of the tethered chains. In the linear elasticity regime for stretched polymers, the molecular potential has a parabolic shape with the parameter k depending on architectural parameters of tethered macromolecules: polymerization degrees of spacers, branching functionalities, and number of generations. For dendrons of the second generation, we formulate a general equation for parameter k and analyze how variations in the architectural parameters of these dendrons affect the molecular potential. For dendrons of the third generation, an analytical expression for parameter k is available only for symmetric macromolecules with equal lengths of all spacers and equal branching functionalities in all generations. We analyze how the thickness of dendron brush in a good solvent is affected by variations in the chain architecture. Results of the developed scf theory are compared with predictions of boxlike scaling model. We demonstrate that in the limit of high branching functionalities, the results of both approaches become consistent if the value of exponent bin boxlike model is put to unity.In conclusion, we briefly discuss the systems to which the developed scf theory is applicable. These are: planar and concave spherical and cylindrical brushes under various solvent conditions (including solvent-free melted brushes and brush-like layers of ionic (polyelectrolyte dendrons.
Super-Earth Atmospheres: Self-Consistent Gas Accretion and Retention
Ginzburg, Sivan; Sari, Re'em
2015-01-01
Some recently discovered short-period Earth to Neptune sized exoplanets (super Earths) have low observed mean densities which can only be explained by voluminous gaseous atmospheres. Here, we study the conditions allowing the accretion and retention of such atmospheres. We self-consistently couple the nebular gas accretion onto solid cores and the subsequent evolution of gas envelopes following the dispersal of the protoplanetary disk. Specifically, we address mass-loss due to both photo-evaporation and cooling of the planet. We find that planets shed their outer layers (dozens of percents in mass) following the disk's dispersal (even without photo-evaporation), and their atmospheres shrink in a few Myr to a thickness comparable to the radius of the underlying solid core. At this stage, atmospheres containing less particles than the core (equivalently, lighter than a few % of the planet's mass) are blown away completely by heat coming from the cooling core, while heavier atmospheres cool and contract on a tim...
Self-consistent 2-phase AGN torus models: SED library for observers
Siebenmorgen, Ralf; Efstathiou, Andreas
2015-01-01
We assume that dust near active galactic nuclei (AGN) is distributed in a torus-like geometry, which may be described by a clumpy medium or a homogeneous disk or as a combination of the two (i.e. a 2-phase medium). The dust particles considered are fluffy and have higher submillimeter emissivities than grains in the diffuse ISM. The dust-photon interaction is treated in a fully self-consistent three dimensional radiative transfer code. We provide an AGN library of spectral energy distributions (SEDs). Its purpose is to quickly obtain estimates of the basic parameters of the AGN, such as the intrinsic luminosity of the central source, the viewing angle, the inner radius, the volume filling factor and optical depth of the clouds, and the optical depth of the disk midplane, and to predict the flux at yet unobserved wavelengths. The procedure is simple and consists of finding an element in the library that matches the observations. We discuss the general properties of the models and in particular the 10mic. silic...
Baraffe, I; Méra, D; Chabrier, G; Beaulieu, J P
1998-01-01
We have computed stellar evolutionary models for stars in a mass range characteristic of Cepheid variables ($3
Nucleosynthesis in self-consistent, multi-dimensional simulations of CCSNe
Harris, J. Austin; Hix, W. Raphael; Chertkow, Merek; Bruenn, Stephen; Lentz, Eric; Kasen, Daniel
2016-03-01
Observations of nuclear abundances in core-collapse supernova ejecta, highlighted by γ-ray observations of the 44Ti spatial distribution in the nearby supernova remnants Cas A and SN 1987A, allow nucleosynthesis calculations to place powerful constraints on conditions deep in the interiors of supernovae and their progenitor stars. This ability to probe where direct observations cannot makes such calculations an invaluable tool for understanding the CCSN mechanism. Unfortunately, despite knowing for two decades that supernovae are intrinsically multi-dimensional events, discussions of CCSN nucleosynthesis have been predominantly based on spherically symmetric models, which employ a contrived energy source to launch an explosion and often ignore important neutrino effects. As part of the effort to bridge the gap between first-principles simulations of the explosion mechanism and observations of both supernovae and SNRs, we investigate CCSN nucleosynthesis with self-consistent, 2D simulations using a multi-dimensional radiation-hydrodynamics code. We present nucleosynthesis results for several axisymmetric CCSN models models which qualitative differences from their parameterized counterparts in their ejecta composition and spatial distribution.
A finite element approach to self-consistent field theory calculations of multiblock polymers
Ackerman, David M.; Delaney, Kris; Fredrickson, Glenn H.; Ganapathysubramanian, Baskar
2017-02-01
Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of equations is based on using a spectral approach. While widely successful, this approach has limitations especially in the context of current technologically relevant applications. These limitations include non-trivial approaches for modeling complex geometries, difficulties in extending to non-periodic domains, as well as non-trivial extensions for spatial adaptivity. As a viable alternative to spectral schemes, we develop a finite element formulation of the SCFT paradigm for calculating equilibrium polymer morphologies. We discuss the formulation and address implementation challenges that ensure accuracy and efficiency. We explore higher order chain contour steppers that are efficiently implemented with Richardson Extrapolation. This approach is highly scalable and suitable for systems with arbitrary shapes. We show spatial and temporal convergence and illustrate scaling on up to 2048 cores. Finally, we illustrate confinement effects for selected complex geometries. This has implications for materials design for nanoscale applications where dimensions are such that equilibrium morphologies dramatically differ from the bulk phases.
Phase diagrams of diblock copolymers in electric fields: a self-consistent field theory study.
Wu, Ji; Wang, Xianghong; Ji, Yongyun; He, Linli; Li, Shiben
2016-04-21
We investigated the phase diagrams of diblock copolymers in external electrostatic fields by using real-space self-consistent field theory. The lamella, cylinder, sphere, and ellipsoid structures were observed and analyzed by their segment distributions, which were arranged to two types of phase diagrams to examine the phase behavior in weak and strong electric fields. One type was constructed on the basis of Flory-Huggins interaction parameter and volume fraction. We identified an ellipsoid structure with a body-centered cuboid arrangement as a stable phase and discussed the shift of phase boundaries in the electric fields. The other type of phase diagrams was established on the basis of the dielectric constants of two blocks in the electric fields. We then determined the regions of ellipsoid phase in the phase diagrams to examine the influence of dielectric constants on the phase transition between ellipsoidal and hexagonally packed cylinder phases. A general agreement was obtained by comparing our results with those described in previous experimental and theoretical studies.
Bilinear R-parity Violation and Small Neutrino Masses a Self-consistent Framework
Mira, J M; Restrepo, D A; Valle, José W F
2000-01-01
We study extensions of supersymmetric models without R-parity which include an anomalous U(1)_H horizontal symmetry. Bilinear R-parity violating terms induce a neutrino mass at tree level of approximately $(\\theta^2)^\\delta$ eV where $\\theta\\approx 0.22$ is the U(1)_H breaking parameter and $\\delta$ is an integer number that depends on the horizontal charges of the leptons. For $\\delta=1$ a unique self-consistent model arises in which i) all the superpotential trilinear R-parity violating couplings are forbidden by holomorphy; ii) the tree level neutrino mass falls in the range suggested by the atmospheric neutrino problem; iii) radiative contributions to neutrino masses are strongly suppressed resulting in a squared solar mass difference of few 10^{-8} eV^2 which only allows for the LOW (or quasi-vacuum) solution to the solar neutrino problem; iv) the neutrino mixing angles are not suppressed by powers of $\\theta$ and can naturally be large.
Self-consistent evolution of accreting low-mass stars and brown dwarfs
Baraffe, I; Vorobyov, E I; Chabrier, G
2016-01-01
We present self-consistent calculations coupling numerical hydrodynamics simulations of collapsing pre-stellar cores and stellar evolution models of accreting objects. We analyse the main impact of consistent accretion history on the evolution and lithium depletion of young low-mass stars and brown dwarfs. These consistent models confirm the generation of a luminosity spread in Herzsprung-Russell diagrams at ages $\\sim$ 1-10 Myr. They also confirm that early accretion can produce objects with abnormal Li depletion, as found in a previous study that was based on arbitrary accretion rates. The results strengthen that objects with anomalously high level of Li depletion in young clusters should be extremely rare. We also find that early phases of burst accretion can produce coeval models of similar mass with a range of different Li surface abundances, and in particular with Li-excess compared to the predictions of non-accreting counterparts. This result is due to a subtle competition between the effect of burst a...
Greco, Cristina; Jiang, Ying; Chen, Jeff Z. Y.; Kremer, Kurt; Daoulas, Kostas Ch.
2016-11-01
Self Consistent Field (SCF) theory serves as an efficient tool for studying mesoscale structure and thermodynamics of polymeric liquid crystals (LC). We investigate how some of the intrinsic approximations of SCF affect the description of the thermodynamics of polymeric LC, using a coarse-grained model. Polymer nematics are represented as discrete worm-like chains (WLC) where non-bonded interactions are defined combining an isotropic repulsive and an anisotropic attractive Maier-Saupe (MS) potential. The range of the potentials, σ, controls the strength of correlations due to non-bonded interactions. Increasing σ (which can be seen as an increase of coarse-graining) while preserving the integrated strength of the potentials reduces correlations. The model is studied with particle-based Monte Carlo (MC) simulations and SCF theory which uses partial enumeration to describe discrete WLC. In MC simulations the Helmholtz free energy is calculated as a function of strength of MS interactions to obtain reference thermodynamic data. To calculate the free energy of the nematic branch with respect to the disordered melt, we employ a special thermodynamic integration (TI) scheme invoking an external field to bypass the first-order isotropic-nematic transition. Methodological aspects which have not been discussed in earlier implementations of the TI to LC are considered. Special attention is given to the rotational Goldstone mode. The free-energy landscape in MC and SCF is directly compared. For moderate σ the differences highlight the importance of local non-bonded orientation correlations between segments, which SCF neglects. Simple renormalization of parameters in SCF cannot compensate the missing correlations. Increasing σ reduces correlations and SCF reproduces well the free energy in MC simulations.
Macroscopic Dynamical Description of Rotating au + au System
Cârjan, N.; Siwek-Wilczyńska, K.; Skwira-Chalot, I.; Wilczyński, J.
Events with more than two heavy fragments have been abundantly observed in heavy-ion semi-peripheral (fission-like) reaction 197Au+197Au at 15 MeV/nucleon. This raised interesting questions about their origin and about the time-scale at which they occur. As a possible explanation of this process, the surface instability of the cylindrical neck that is formed along the path from contact to reseparation of the rotating Au+Au system is investigated in the present paper. For this purpose the Los Alamos finite-range macroscopic dynamical model was used. The calculations were performed at relatively high angular momenta, L = 100 to 300 ħ, for two types of dissipation mechanisms: two-body viscosity and one-body dissipation. Various initial nuclear deformations and initial kinetic energies in the fission direction were considered. The resulting dynamical evolution in the multidimensional deformation space always led to multifragment scission configurations suggesting that ternary and quaternary break-up can occur during the heavy-ion reaction studied.
Theoretical Description of the Fission Process
Energy Technology Data Exchange (ETDEWEB)
Witold Nazarewicz
2003-07-01
The main goals of the project can be summarized as follows: Development of effective energy functionals that are appropriate for the description of heavy nuclei. Our goal is to improve the existing energy density (Skyrme) functionals to develop a force that will be used in calculations of fission dynamics. Systematic self-consistent calculations of binding energies and fission barriers of actinide and trans-actinide nuclei using modern density functionals. This will be followed by calculations of spontaneous fission lifetimes and mass and charge divisions using dynamic adiabatic approaches based on the WKB approximation. Investigate novel microscopic (non-adiabatic) methods to study the fission process.
Local dark matter and dark energy as estimated on a scale of ~1 Mpc in a self-consistent way
Chernin, A. D.; Teerikorpi, P.; Valtonen, M. J.; Dolgachev, V. P.; Domozhilova, L. M.; Byrd, G. G.
2009-12-01
Context: Dark energy was first detected from large distances on gigaparsec scales. If it is vacuum energy (or Einstein's Λ), it should also exist in very local space. Here we discuss its measurement on megaparsec scales of the Local Group. Aims: We combine the modified Kahn-Woltjer method for the Milky Way-M 31 binary and the HST observations of the expansion flow around the Local Group in order to study in a self-consistent way and simultaneously the local density of dark energy and the dark matter mass contained within the Local Group. Methods: A theoretical model is used that accounts for the dynamical effects of dark energy on a scale of ~1 Mpc. Results: The local dark energy density is put into the range 0.8-3.7ρv (ρv is the globally measured density), and the Local Group mass lies within 3.1-5.8×1012 M⊙. The lower limit of the local dark energy density, about 4/5× the global value, is determined by the natural binding condition for the group binary and the maximal zero-gravity radius. The near coincidence of two values measured with independent methods on scales differing by ~1000 times is remarkable. The mass ~4×1012 M⊙ and the local dark energy density ~ρv are also consistent with the expansion flow close to the Local Group, within the standard cosmological model. Conclusions: One should take into account the dark energy in dynamical mass estimation methods for galaxy groups, including the virial theorem. Our analysis gives new strong evidence in favor of Einstein's idea of the universal antigravity described by the cosmological constant.
General dynamical description of quasi-adiabatically encircling exceptional points
Milburn, Thomas J; Holmes, Catherine A; Portolan, Stefano; Rotter, Stefan; Rabl, Peter
2014-01-01
The appearance of so-called exceptional points in the complex spectra of non-Hermitian systems is often associated with phenomena that contradict our physical intuition. One example of particular interest is the state-exchange process predicted for an adiabatic encircling of an exceptional point. In this work we analyze this process for the generic system of two coupled oscillator modes with loss or gain. We identify a characteristic system evolution consisting of periods of quasi-stationarity interrupted by abrupt non-adiabatic transitions. Our findings explain the breakdown of the adiabatic theorem as well as the chiral behavior noticed previously in this context, and we provide a unified framework to describe quasi-adiabatic dynamical effects in non-Hermitian systems in a qualitative and quantitative way.
TWO-LAYER MODEL DESCRIPTION OF POLYMER THIN FILM DYNAMICS
Institute of Scientific and Technical Information of China (English)
Dong-dong Peng; Ran-xing Nancy Li; Chi-hang Lam; Ophelia K.C.Tsui
2013-01-01
Experiments in the past two decades have shown that the glass transition temperature of polymer films can become noticeably different from that of the bulk when the film thickness is decreased below ca.100 nm.It is broadly believed that these observations are caused by a nanometer interfacial layer with dynamics faster or slower than that of the bulk.In this paper,we examine how this idea may be realized by using a two-layer model assuming a hydrodynamic coupling between the interfacial layer and the remaining,bulk-like layer in the film.Illustrative examples will be given showing how the two-layer model is applied to the viscosity measurements of polystyrene and polymethylmethacrylate films supported by silicon oxide,where divergent thickness dependences are observed.
Ludwig, Frank; Remmer, Hilke; Kuhlmann, Christian; Wawrzik, Thilo; Arami, Hamed; Ferguson, R. Mathew; Krishnan, Kannan M.
2014-06-01
Sensitivity and spatial resolution in magnetic particle imaging are affected by magnetic properties of the nanoparticle tracers used during imaging. Here, we have carried out a comprehensive magnetic characterization of single-core iron oxide nanoparticles that were designed for MPI. We used ac susceptometry, fluxgate magnetorelaxometry, and magnetic particle spectroscopy to evaluate the tracer's magnetic core size, hydrodynamic size, and magnetic anisotropy. Our results present a self-consistent set of magnetic and structural parameters for the tracers that is consistent with direct measurements of size using transmission electron microscopy and dynamic light scattering and that can be used to better understand their MPI performance.
Energy Technology Data Exchange (ETDEWEB)
Ludwig, Frank; Remmer, Hilke; Kuhlmann, Christian; Wawrzik, Thilo [Institute of Electrical Measurement and Fundamental Electrical Engineering, TU Braunschweig, Hans-Sommer-Str. 66, D-38106 Braunschweig (Germany); Arami, Hamed; Ferguson, R. Mathew [Department of Materials Science and Engineering Box 352120, University of Washington, Seattle, WA 98195 (United States); Krishnan, Kannan M., E-mail: kannanmk@uw.edu [Department of Materials Science and Engineering Box 352120, University of Washington, Seattle, WA 98195 (United States)
2014-06-01
Sensitivity and spatial resolution in magnetic particle imaging are affected by magnetic properties of the nanoparticle tracers used during imaging. Here, we have carried out a comprehensive magnetic characterization of single-core iron oxide nanoparticles that were designed for MPI. We used ac susceptometry, fluxgate magnetorelaxometry, and magnetic particle spectroscopy to evaluate the tracer's magnetic core size, hydrodynamic size, and magnetic anisotropy. Our results present a self-consistent set of magnetic and structural parameters for the tracers that is consistent with direct measurements of size using transmission electron microscopy and dynamic light scattering and that can be used to better understand their MPI performance.
Super-Earth Atmospheres: Self-consistent Gas Accretion and Retention
Ginzburg, Sivan; Schlichting, Hilke E.; Sari, Re'em
2016-07-01
Some recently discovered short-period Earth- to Neptune-sized exoplanets (super-Earths) have low observed mean densities that can only be explained by voluminous gaseous atmospheres. Here, we study the conditions allowing the accretion and retention of such atmospheres. We self-consistently couple the nebular gas accretion onto rocky cores and the subsequent evolution of gas envelopes following the dispersal of the protoplanetary disk. Specifically, we address mass-loss due to both photo-evaporation and cooling of the planet. We find that planets shed their outer layers (dozens of percent in mass) following the disk's dispersal (even without photo-evaporation), and their atmospheres shrink in a few Myr to a thickness comparable to the radius of the underlying rocky core. At this stage, atmospheres containing less particles than the core (equivalently, lighter than a few percent of the planet's mass) can be blown away by heat coming from the cooling core, while heavier atmospheres cool and contract on a timescale of Gyr at most. By relating the mass-loss timescale to the accretion time, we analytically identify a Goldilocks region in the mass-temperature plane in which low-density super-Earths can be found: planets have to be massive and cold enough to accrete and retain their atmospheres, but not too massive or cold, such that they do not enter runaway accretion and become gas giants (Jupiters). We compare our results to the observed super-Earth population and find that low-density planets are indeed concentrated in the theoretically allowed region. Our analytical and intuitive model can be used to investigate possible super-Earth formation scenarios.
Modeling Extreme Solar Energetic Particle Acceleration with Self-Consistent Wave Generation
Arthur, A. D.; le Roux, J. A.
2015-12-01
Observations of extreme solar energetic particle (SEP) events associated with coronal mass ejection driven shocks have detected particle energies up to a few GeV at 1 AU within the first ~10 minutes to 1 hour of shock acceleration. Whether or not acceleration by a single shock is sufficient in these events or if some combination of multiple shocks or solar flares is required is currently not well understood. Furthermore, the observed onset times of the extreme SEP events place the shock in the corona when the particles escape upstream. We have updated our focused transport theory model that has successfully been applied to the termination shock and traveling interplanetary shocks in the past to investigate extreme SEP acceleration in the solar corona. This model solves the time-dependent Focused Transport Equation including particle preheating due to the cross shock electric field and the divergence, adiabatic compression, and acceleration of the solar wind flow. Diffusive shock acceleration of SEPs is included via the first-order Fermi mechanism for parallel shocks. To investigate the effects of the solar corona on the acceleration of SEPs, we have included an empirical model for the plasma number density, temperature, and velocity. The shock acceleration process becomes highly time-dependent due to the rapid variation of these coronal properties with heliocentric distance. Additionally, particle interaction with MHD wave turbulence is modeled in terms of gyroresonant interactions with parallel propagating Alfven waves. However, previous modeling efforts suggest that the background amplitude of the solar wind turbulence is not sufficient to accelerate SEPs to extreme energies over the short time scales observed. To account for this, we have included the transport and self-consistent amplification of MHD waves by the SEPs through wave-particle gyroresonance. We will present the results of this extended model for a single fast quasi-parallel CME driven shock in the
Self-consistent modeling of radio-frequency plasma generation in stellarators
Moiseenko, V. E.; Stadnik, Yu. S.; Lysoivan, A. I.; Korovin, V. B.
2013-11-01
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.
Energy Technology Data Exchange (ETDEWEB)
Samanta, Kousik [Department of Chemistry, Rice University, Houston, TX 77005 (United States); Yeager, Danny L. [Department of Chemistry, Texas A and M University, College Station, TX 77843 (United States)
2015-01-22
Resonances are temporarily bound states which lie in the continuum part of the Hamiltonian. If the electronic coordinates of the Hamiltonian are scaled (“dilated”) by a complex parameter, η = αe{sup iθ} (α, θ real), then its complex eigenvalues represent the scattering states (resonant and non-resonant) while the eigenvalues corresponding to the bound states and the ionization and the excitation thresholds remain real and unmodified. These make the study of these transient species amenable to the bound state methods. We developed a quadratically convergent multiconfigurational self-consistent field method (MCSCF), a well-established bound-state technique, combined with a dilated Hamiltonian to investigate resonances. This is made possible by the adoption of a second quantization algebra suitable for a set of “complex conjugate biorthonormal” spin orbitals and a modified step-length constraining algorithm to control the walk on the complex energy hypersurface while searching for the stationary point using a multidimensional Newton-Raphson scheme. We present our computational results for the {sup 2}PBe{sup −} shape resonances using two different computationally efficient methods that utilize complex scaled MCSCF (i.e., CMCSCF). These two methods are to straightforwardly use CMCSCF energy differences and to obtain energy differences using an approximation to the complex multiconfigurational electron propagator. It is found that, differing from previous computational studies by others, there are actually two {sup 2}PBe{sup −} shape resonances very close in energy. In addition, N{sub 2} resonances are examined using one of these methods.
Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
Kutepov, A. L.; Oudovenko, V. S.; Kotliar, G.
2017-10-01
We present a code implementing the linearized quasiparticle self-consistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the self-energy around zero frequency which differs it from the existing implementations of the QSGW method. The linearization allows us to use Matsubara frequencies instead of working on the real axis. This results in efficiency gains by switching to the imaginary time representation in the same way as in the space time method. The all electron LAPW basis set eliminates the need for pseudopotentials. We discuss the advantages of our approach, such as its N3 scaling with the system size N, as well as its shortcomings. We apply our approach to study the electronic properties of selected semiconductors, insulators, and simple metals and show that our code produces the results very close to the previously published QSGW data. Our implementation is a good platform for further many body diagrammatic resummations such as the vertex-corrected GW approach and the GW+DMFT method. Program Files doi:http://dx.doi.org/10.17632/cpchkfty4w.1 Licensing provisions: GNU General Public License Programming language: Fortran 90 External routines/libraries: BLAS, LAPACK, MPI (optional) Nature of problem: Direct implementation of the GW method scales as N4 with the system size, which quickly becomes prohibitively time consuming even in the modern computers. Solution method: We implemented the GW approach using a method that switches between real space and momentum space representations. Some operations are faster in real space, whereas others are more computationally efficient in the reciprocal space. This makes our approach scale as N3. Restrictions: The limiting factor is usually the memory available in a computer. Using 10 GB/core of memory allows us to study the systems up to 15 atoms per unit cell.
Toward self-consistent tectono-magmatic numerical model of rift-to-ridge transition
Gerya, Taras; Bercovici, David; Liao, Jie
2017-04-01
Natural data from modern and ancient lithospheric extension systems suggest three-dimensional (3D) character of deformation and complex relationship between magmatism and tectonics during the entire rift-to-ridge transition. Therefore, self-consistent high-resolution 3D magmatic-thermomechanical numerical approaches stand as a minimum complexity requirement for modeling and understanding of this transition. Here we present results from our new high-resolution 3D finite-difference marker-in-cell rift-to-ridge models, which account for magmatic accretion of the crust and use non-linear strain-weakened visco-plastic rheology of rocks that couples brittle/plastic failure and ductile damage caused by grain size reduction. Numerical experiments suggest that nucleation of rifting and ridge-transform patterns are decoupled in both space and time. At intermediate stages, two patterns can coexist and interact, which triggers development of detachment faults, failed rift arms, hyper-extended margins and oblique proto-transforms. En echelon rift patterns typically develop in the brittle upper-middle crust whereas proto-ridge and proto-transform structures nucleate in the lithospheric mantle. These deep proto-structures propagate upward, inter-connect and rotate toward a mature orthogonal ridge-transform patterns on the timescale of millions years during incipient thermal-magmatic accretion of the new oceanic-like lithosphere. Ductile damage of the extending lithospheric mantle caused by grain size reduction assisted by Zenner pinning plays critical role in rift-to-ridge transition by stabilizing detachment faults and transform structures. Numerical results compare well with observations from incipient spreading regions and passive continental margins.
Self-Consistency Requirements of the Renormalization Group for Setting the Renormalization Scale
Energy Technology Data Exchange (ETDEWEB)
Brodsky, Stanley J. [SLAC National Accelerator Lab., Menlo Park, CA (United States); Wu, Xing-Gang [Chongqing Univ. (China); SLAC National Accelerator Lab., Menlo Park, CA (United States)
2012-08-07
In conventional treatments, predictions from fixed-order perturbative QCD calculations cannot be fixed with certainty due to ambiguities in the choice of the renormalization scale as well as the renormalization scheme. In this paper we present a general discussion of the constraints of the renormalization group (RG) invariance on the choice of the renormalization scale. We adopt the RG based equations, which incorporate the scheme parameters, for a general exposition of RG invariance, since they simultaneously express the invariance of physical observables under both the variation of the renormalization scale and the renormalization scheme parameters. We then discuss the self-consistency requirements of the RG, such as reflexivity, symmetry, and transitivity, which must be satisfied by the scale-setting method. The Principle of Minimal Sensitivity (PMS) requires the slope of the approximant of an observable to vanish at the renormalization point. This criterion provides a scheme-independent estimation, but it violates the symmetry and transitivity properties of the RG and does not reproduce the Gell-Mann-Low scale for QED observables. The Principle of Maximum Conformality (PMC) satisfies all of the deductions of the RG invariance - reflectivity, symmetry, and transitivity. Using the PMC, all non-conformal {β^{R}_{i}}-terms (R stands for an arbitrary renormalization scheme) in the perturbative expansion series are summed into the running coupling, and one obtains a unique, scale-fixed, scheme-independent prediction at any finite order. The PMC scales and the resulting finite-order PMC predictions are both to high accuracy independent of the choice of initial renormalization scale, consistent with RG invariance.
Self-consistent modeling of DEMOs with 1.5D BALDUR integrated predictive modeling code
Wisitsorasak, A.; Somjinda, B.; Promping, J.; Onjun, T.
2017-02-01
Self-consistent simulations of four DEMO designs proposed by teams from China, Europe, India, and Korea are carried out using the BALDUR integrated predictive modeling code in which theory-based models are used, for both core transport and boundary conditions. In these simulations, a combination of the NCLASS neoclassical transport and multimode (MMM95) anomalous transport model is used to compute a core transport. The boundary is taken to be at the top of the pedestal, where the pedestal values are described using a pedestal temperature model based on a combination of magnetic and flow shear stabilization, pedestal width scaling and an infinite- n ballooning pressure gradient model and a pedestal density model based on a line average density. Even though an optimistic scenario is considered, the simulation results suggest that, with the exclusion of ELMs, the fusion gain Q obtained for these reactors is pessimistic compared to their original designs, i.e. 52% for the Chinese design, 63% for the European design, 22% for the Korean design, and 26% for the Indian design. In addition, the predicted bootstrap current fractions are also found to be lower than their original designs, as fractions of their original designs, i.e. 0.49 (China), 0.66 (Europe), and 0.58 (India). Furthermore, in relation to sensitivity, it is found that increasing values of the auxiliary heating power and the electron line average density from their design values yield an enhancement of fusion performance. In addition, inclusion of sawtooth oscillation effects demonstrate positive impacts on the plasma and fusion performance in European, Indian and Korean DEMOs, but degrade the performance in the Chinese DEMO.
Description of waste pretreatment and interfacing systems dynamic simulation model
Energy Technology Data Exchange (ETDEWEB)
Garbrick, D.J.; Zimmerman, B.D.
1995-05-01
The Waste Pretreatment and Interfacing Systems Dynamic Simulation Model was created to investigate the required pretreatment facility processing rates for both high level and low level waste so that the vitrification of tank waste can be completed according to the milestones defined in the Tri-Party Agreement (TPA). In order to achieve this objective, the processes upstream and downstream of the pretreatment facilities must also be included. The simulation model starts with retrieval of tank waste and ends with vitrification for both low level and high level wastes. This report describes the results of three simulation cases: one based on suggested average facility processing rates, one with facility rates determined so that approximately 6 new DSTs are required, and one with facility rates determined so that approximately no new DSTs are required. It appears, based on the simulation results, that reasonable facility processing rates can be selected so that no new DSTs are required by the TWRS program. However, this conclusion must be viewed with respect to the modeling assumptions, described in detail in the report. Also included in the report, in an appendix, are results of two sensitivity cases: one with glass plant water recycle steams recycled versus not recycled, and one employing the TPA SST retrieval schedule versus a more uniform SST retrieval schedule. Both recycling and retrieval schedule appear to have a significant impact on overall tank usage.
Chen, She; Nobelen, J. C. P. Y.; Nijdam, S.
2017-09-01
Ionic wind is produced by a corona discharge when gaseous ions are accelerated in the electric field and transfer their momentum to neutral molecules by collisions. This technique is promising because a gas flow can be generated without the need for moving parts and can be easily miniaturized. The basic theory of ionic wind sounds simple but the details are far from clear. In our experiment, a negative DC voltage is applied to a needle-cylinder electrode geometry. Hot wire anemometry is used to measure the flow velocity at the downstream exit of the cylinder. The flow velocity fluctuates but the average velocity increases with the voltage. The current consists of a regular train of pulses with short rise time, the well-known Trichel pulses. To reveal the ionic wind mechanism in the Trichel pulse stage, a three-species corona model coupled with gas dynamics is built. The drift-diffusion equations of the plasma together with the Navier–Stokes equations of the flow are solved in COMSOL Multiphysics. The electric field, net number density of charged species, electrohydrodynamic (EHD) body force and flow velocity are calculated in detail by a self-consistent model. Multiple time scales are employed: hundreds of microseconds for the plasma characteristics and longer time scales (∼1 s) for the flow behavior. We found that the flow velocity as well as the EHD body force have opposite directions in the ionization region close to the tip and the ion drift region further away from the tip. The calculated mean current, Trichel pulse frequency and flow velocity are very close to our experimental results. Furthermore, in our simulations we were able to reproduce the mushroom-like minijets observed in experiments.
Han, D.; Wang, J.
2015-12-01
The moon-plasma interactions and the resulting surface charging have been subjects of extensive recent investigations. While many particle-in-cell (PIC) based simulation models have been developed, all existing PIC simulation models treat the surface of the Moon as a boundary condition to the plasma flow. In such models, the surface of the Moon is typically limited to simple geometry configurations, the surface floating potential is calculated from a simplified current balance condition, and the electric field inside the regolith layer cannot be resolved. This paper presents a new full particle PIC model to simulate local scale plasma flow and surface charging. A major feature of this new model is that the surface is treated as an "interface" between two mediums rather than a boundary, and the simulation domain includes not only the plasma but also the regolith layer and the bedrock underneath it. There are no limitations on the surface shape. An immersed-finite-element field solver is applied which calculates the regolith surface floating potential and the electric field inside the regolith layer directly from local charge deposition. The material property of the regolith layer is also explicitly included in simulation. This new model is capable of providing a self-consistent solution to the plasma flow field, lunar surface charging, the electric field inside the regolith layer and the bedrock for realistic surface terrain. This new model is applied to simulate lunar surface-plasma interactions and surface charging under various ambient plasma conditions. The focus is on the lunar terminator region, where the combined effects from the low sun elevation angle and the localized plasma wake generated by plasma flow over a rugged terrain can generate strongly differentially charged surfaces and complex dust dynamics. We discuss the effects of the regolith properties and regolith layer charging on the plasma flow field, dust levitation, and dust transport.
Leermakers, F. A. M.; Rabinovich, A. L.
2007-09-01
Cholesterol is one of the most abundant components in biological membranes. In this paper we apply a detailed state-of-the-art self-consistent field (SCF) theory to predict the influence of cholesterol-look-alikes in the bilayer composed of 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine ( 18:0/22:6ω3cis PC) lipids with a polyunsaturated 22:6 and a fully saturated 18:0 tail. The cholesterol-like molecule is composed of a hydroxyl group, a rigid chain fragment with length n segments and a branched semiflexible moiety with methylene side groups. We vary both the length of the rigid fragment in the cholesterol-look-alikes and their mole fraction in the tensionless bilayers. We find that these additives significantly increase the order of the saturated tails, but influence the conformational properties of the unsaturated tail much less. With increasing loading the bilayer thickness and the area available per PC head group increase. The hydroxyl group anchors close to the membrane-water interface, but with increasing loading the distribution of this polar group widens. The orientational order of the rigid part is high and we conclude that the cholesterol has significant mobility in the normal direction in the hydrophobic region of the bilayer indicating that one singly hydroxyl group is giving only a weak anchoring to the water-interface. Cholesterol-look-alikes increase the fluctuation of the tail ends and decrease the interdigitation of the tails. Several of our predictions correspond to molecular dynamics (MD) simulation results, but there are also important differences. Most notably the cholesterol-look-alikes can visit the membrane symmetry-plane more easily in SCF than in MD. Possible reasons for this are discussed.
Spatial Verification of Earthquake Simulators Using Self-Consistent Metrics for Off-Fault Seismicity
Wilson, J. M.; Yoder, M. R.; Rundle, J. B.
2015-12-01
We address the problem of verifying the self-consistency of earthquake simulators with the data from which their parameters are drawn. Earthquake simulators are a class of computational simulations which attempt to mirror the topological complexity of the earthquake fault system on which the earthquakes occur. In addition, the physics of friction and elastic interactions between fault elements can be included in these simulations as well. In general, the parameters are adjusted so that natural earthquake sequences are matched in their scaling properties in an optimal way. Generally, these parameters choices are based on paleoseismic data extending over many hundreds and thousands of years. However, one of the problems encountered is the verification of the simulations applied to current earthquake seismicity. It is this problem, for which no currently accepted solution has been proposed, that is the objective of the present paper. Physically-based earthquake simulators allow the generation of many thousands of years of simulated seismicity, allowing for robust capture of statistical properties of large, damaging earthquakes that have long recurrence time scales for observation. Following past simulator and forecast model verification efforts, we approach the challenges in spatial forecast verification fo simulators; namely, that simulator output events are confined to the modeled faults, while observed earthquakes often occur off of known faults. We present two methods for overcoming this discrepancy: a simplistic approach whereby observed earthquakes are shifted to the nearest fault element and a variation of the Epidemic-type aftershock (ETAS) model, which smears the simulator catalog seismicity over the entire test region. To test these methods, a Receiver Operating Characteristic (ROC) plot was produced by comparing the rate maps to observed m>6.0 earthquakes since 1980. We found that the nearest-neighbor mapping produced poor forecasts, while the modified ETAS
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
Thermodynamically self-consistent theories of fluids interacting through short-range forces.
Caccamo, C; Pellicane, G; Costa, D; Pini, D; Stell, G
1999-11-01
The self-consistent Ornstein-Zernike approximation (SCOZA), the generalized mean spherical approximation (GMSA), the modified hypernetted chain (MHNC) approximation, and the hierarchical reference theory (HRT) are applied to the determination of thermodynamic and structural properties, and the phase diagram of the hard-core Yukawa fluid (HCYF). We investigate different Yukawa-tail screening lengths lambda, ranging from lambda=1.8 (a value appropriate to approximate the shape of the Lennard-Jones potential) to lambda=9 (suitable for a simple one-body modelization of complex fluids like colloidal suspensions and globular protein solutions). The comparison of the results obtained with computer simulation data shows that at relatively low lambda's all the theories are fairly accurate in the prediction of thermodynamic and structural properties; as far as the phase diagram is concerned, the SCOZA and HRT are able to predict the binodal line and the critical parameters in a quantitative manner. At lambda=4 some discrepancies begin to emerge in the performances of the different theoretical approaches: the MHNC remains, on the whole, reasonably accurate in predicting the energy and the contact value of the radial distribution function; the SCOZA predicts well the equation of state up to the highest lambda values investigated. The GMSA and the MHNC underestimate and overestimate, respectively, the liquid coexisting density, while the SCOZA and HRT yield liquid branches that fall between the two former theoretical predictions, although both appear to overestimate the critical temperature somewhat. At higher lambda's the GMSA and MHNC binodals further worsen, while the SCOZA appears to remain usefully predictive. In general, the predictions of all the theories tend to slightly worsen at low temperatures and high density. The determination of the freezing line, performed by means of a one-phase "freezing criterion" (due to other authors) is not particularly satisfactory within
Integral-Type Darboux Transformations for the mKdV Hierarchy with Self-Consistent Sources
Institute of Scientific and Technical Information of China (English)
ZENG Yun-Bo; SHAO Yi-Jun; MA Wen-Xiu
2002-01-01
We present integral-type Darboux transformation for the mKdV hierarchy and for the mKdV hierarchy withself-consistent sources. In contrast with the normal Darboux transformation, the integral-type Darboux transformationscan offer non-auto-Backlund transformation between two (2n + 1)-th mKdV equations with self-consistent sources withdifferent degrees. This kind of Darboux transformation enables us to construct the N-soliton solution for the mKdVhierarchy with self-consistent sources. We also propose the formulas for the m times repeated integral-type Darbouxtransformations for both mKdV hierarchy and mKdV hierarchy with self-consistent sources.
Sil, T; Reinhard, P G; Shlomo, S; Sil, Tapas
2006-01-01
We provide accurate assessments of the consequences of violations of self-consistency in Hartree-Fock (HF) based random phase approximation (RPA) calculations of the centroid energy $E_{cen}$ of isoscalar and isovector giant resonances of multi-polarities $L=0-3$ in a wide range of nuclei. This is done by carrying out highly accurate HF-RPA calculations neglecting the particle-hole (ph) spin-orbit or Coulomb interaction in the RPA and comparing with the fully self-consistent HF-RPA results. We find that the shifts in the value of $E_{cen}$ due to self-consistency violation associated with the spin-orbit and Coulomb interactions are comparable or larger than the current experimental errors in $E_{cen}$.
A Descriptive Model of Robot Team and the Dynamic Evolution of Robot Team Cooperation
Shu-qin Li; Lan Shuai; Xian-yi Cheng; Zhen-min Tang; Jing-yu Yang
2005-01-01
At present, the research on robot team cooperation is still in qualitative analysis phase and lacks the description model that can quantitatively describe the dynamical evolution of team cooperative relationships with constantly changeable task demand in Multi-robot field. First this paper whole and static describes organization model HWROM of robot team, then uses Markov course and Bayesian theorem for reference, dynamical describes the team cooperative relationships building. Finally from c...
Iffrig, Olivier; Hennebelle, Patrick
2017-08-01
and velocity fields and we conclude that they tend to be well aligned particularly at high magnetization and lower feedback. Finally, the dense structures present scaling relations that are reminiscent of the observational ones. The virial parameter is typically larger than 10 and shows a large spread of masses below 1000 M⊙. For masses larger than 104M⊙, its value tends to a few. Conclusions: Using a relatively simple scheme for the supernova feedback, which is self-consistently proportional to the SFR and spatially correlated to the star formation process, we reproduce a stratified galactic disc that presents reasonable scale height, SFR as well as a cloud distribution with characteristics close to the observed ones.
Rutonjski, Milica S.; Pavkov-Hrvojević, Milica V.; Berović, Maja B.
2016-12-01
The relevance of the quasi-two-dimensional spin-1/2 frustrated quantum antiferromagnet (AFM) due to its possibility of modeling the high-temperature superconducting parent compounds has resulted in numerous theoretical and experimental studies. This paper presents a detailed research of the influence of the varying exchange interactions on the model magnetic properties within the framework of self-consistent spin-wave theory based on Dyson-Maleev (DM) representation. Beside the nearest neighbor (NN) interaction within the plane, the planar frustration up to the third NNs, cyclic interaction and the interlayer coupling are taken into account. The detailed description of the elementary spin excitations, staggered magnetization, spin-wave velocity renormalization factor and ground state energy is given. The results are compared to the predictions of the linear spin-wave theory and when possible also to the second-order perturbative spin-wave expansion results. Finally, having at our disposal improved experimental results for the in-plane spin-wave dispersion in high-Tc copper oxide La2CuO4, the self-consistent spin-wave theory (SCSWT) is applied to that compound in order to correct earlier obtained set of exchange parameters and high-temperature spin-wave dispersion.
Feasibility of a single-parameter description of equilibrium viscous liquid dynamics
DEFF Research Database (Denmark)
Pedersen, Ulf Rørbæk; Christensen, Tage Emil; Schrøder, Thomas
2008-01-01
Molecular dynamics results for the dynamic Prigogine-Defay ratio are presented for two glass-forming liquids, thus evaluating the experimentally relevant quantity for testing whether metastable-equilibrium liquid dynamics is described by a single parameter to a good approximation. For the Kob......-Andersen binary Lennard-Jones mixture as well as for an asymmetric dumbbell model liquid, a single-parameter description works quite well. This is confirmed by time-domain results where it is found that energy and pressure fluctuations are strongly correlated on the alpha time scale in the constant...
Martini, M; Goriely, S
2014-01-01
The charge-exchange excitations in nuclei are studied within the fully self-consistent proton-neutron quasiparticle random-phase approximation using the finite-range Gogny interaction. No additional parameters beyond those included in the effective nuclear force are included. Axially symmetric deformations are consistently taken into account, both in the description of the ground states and spin-isospin excitations. We focus on the isobaric analog and Gamow-Teller resonances. A comparison of the predicted strength distributions to the existing experimental data is presented and the role of nuclear deformation analyzed. The Gamow-Teller strength is used to estimate the beta-decay half-life of nuclei for which experimental data exist. A satisfactory agreement with experimental half-lives is found and justifies the additional study of the exotic neutron-rich N=82, 126 and 184 isotonic chains of relevance for the r-process nucleosynthesis.
The exact solution of self-consistent equations in the scanning near-field optic microscopy problem
DEFF Research Database (Denmark)
Lozovski, Valeri; Bozhevolnyi, Sergey I.
1999-01-01
The macroscopic approach that allows one to obtain an exact solution of the self-consistent equation of the Lippmann-Schwinger type is developed. The main idea of our method consist in usage of diagram technque for exact summation of the infinite series corresponding to the iteration procedure fo...
DEFF Research Database (Denmark)
Zahid, F.; Paulsson, Magnus; Polizzi, E.;
2005-01-01
We present a transport model for molecular conduction involving an extended Huckel theoretical treatment of the molecular chemistry combined with a nonequilibrium Green's function treatment of quantum transport. The self-consistent potential is approximated by CNDO (complete neglect of differential...
Smiga, Szymon; Mussard, Bastien; Buksztel, Adam; Grabowski, Ireneusz; Luppi, Eleonora; Toulouse, Julien
2016-01-01
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method. The orbitals are optimized using a local potential corresponding to the complete exchange-correlation energy expression including the second-order M{{\\o}}ller-Plesset (MP2) correlation contribution. We have implemented a one-parameter version of this OEP-based self-consistent DH scheme using the BLYP density-functional approximation and compared it to the corresponding non-self-consistent DH scheme for calculations on a few closed-shell atoms and molecules. While the OEP-based self-consistency does not provide any improvement for the calculations of ground-state total energies and ionization potentials, it does improve the accuracy of electron affinities and restores the meaning of the LUMO orbital energy as being connected to a neutral excitation energy. Moreover, the OEP-based self-consistent DH scheme provides reasonably accurate exchange-correlation potentials and correlated densities.
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)
Leermakers, F.A.M.; Rabinovich, A.L.
2007-01-01
Cholesterol is one of the most abundant components in biological membranes. In this paper we apply a detailed state-of-the-art self-consistent field (SCF) theory to predict the influence of cholesterol-look-alikes in the bilayer composed of 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholi
Postmus, B.R.; Leermakers, F.A.M.; Cohen Stuart, M.A.
2008-01-01
We have constructed a model to predict the properties of non-ionic (alkyl-ethylene oxide) (C(n)E(m)) surfactants, both in aqueous solutions and near a silica surface, based upon the self-consistent field theory using the Scheutjens-Fleer discretisation scheme. The system has the pH and the ionic
Analytical theory of self-consistent current structures in a collisionless plasma
Kocharovsky, V. V.; Kocharovsky, Vl V.; Martyanov, V. Yu; Tarasov, S. V.
2017-03-01
The most-studied classes of exact solutions to Vlasov–Maxwell equations for stationary neutral current structures in a collisionless relativistic plasma, which allow the particle distribution functions (PDFs) to be chosen at will, are reviewed. A general classification is presented of the current sheets and filaments described by the method of invariants of motion of particles whose PDF is symmetric in a certain way in coordinate and momentum spaces. The possibility is discussed of using these explicit solutions to model the observed and/or expected features of current structures in cosmic and laboratory plasmas. Also addressed are how the magnetic field forms and the analytical description of the so-called Weibel instability in a plasma with an arbitrary PDF.
Energy Technology Data Exchange (ETDEWEB)
Ming, Y; Ramaswamy, V; Donner, L J; Phillips, V T; Klein, S A; Ginoux, P A; Horowitz, L H
2005-05-02
This paper describes a self-consistent prognostic cloud scheme that is able to predict cloud liquid water, amount and droplet number (N{sub d}) from the same updraft velocity field, and is suitable for modeling aerosol-cloud interactions in general circulation models (GCMs). In the scheme, the evolution of droplets fully interacts with the model meteorology. An explicit treatment of cloud condensation nuclei (CCN) activation allows the scheme to take into account the contributions to N{sub d} of multiple types of aerosol (i.e., sulfate, organic and sea-salt aerosols) and kinetic limitations of the activation process. An implementation of the prognostic scheme in the Geophysical Fluid Dynamics Laboratory (GFDL) AM2 GCM yields a vertical distribution of N{sub d} characteristic of maxima in the lower troposphere differing from that obtained through diagnosing N{sub d} empirically from sulfate mass concentrations. As a result, the agreement of model-predicted present-day cloud parameters with satellite measurements is improved compared to using diagnosed N{sub d}. The simulations with pre-industrial and present-day aerosols show that the combined first and second indirect effects of anthropogenic sulfate and organic aerosols give rise to a global annual mean flux change of -1.8 W m{sup -2} consisting of -2.0 W m{sup -2} in shortwave and 0.2 W m{sup -2} in longwave, as model response alters cloud field, and subsequently longwave radiation. Liquid water path (LWP) and total cloud amount increase by 19% and 0.6%, respectively. Largely owing to high sulfate concentrations from fossil fuel burning, the Northern Hemisphere mid-latitude land and oceans experience strong cooling. So does the tropical land which is dominated by biomass burning organic aerosol. The Northern/Southern Hemisphere and land/ocean ratios are 3.1 and 1.4, respectively. The calculated annual zonal mean flux changes are determined to be statistically significant, exceeding the model's natural
Vertically integrated simulation tools for self-consistent tracking and analysis
Energy Technology Data Exchange (ETDEWEB)
Forest, E.; Nishimura, H.
1989-03-01
A modeling, simulation and analysis code complex, the Gemini Package, was developed for the study of single-particle dynamics in the Advanced Light Source (ALS), a 1--2 GeV synchrotron radiation source now being built at Lawrence Berkeley Laboratory. The purpose of this paper is to describe the philosophy behind the package, with special emphasis on our vertical approach. 8 refs., 2 figs.
Ignatchenko, V. A.; Polukhin, D. S.
2017-07-01
Our previously proposed approximation involving both the first and second terms of the expansion of the vertex function is generalized to the system of two interacting wavefields of different physical nature. A system of self-consistent equations for the matrix Green's function and matrix vertex function is derived. On the basis of this matrix generalization of the new self-consistent approximation, a theory of magnetoelastic resonance is developed for a ferromagnetic model, where the magnetoelastic coupling parameter ɛ(x) is inhomogeneous. Equations for magnetoelastic resonance are analyzed for one-dimensional inhomogeneities of the coupling parameter. The diagonal and off-diagonal elements of the matrix Green's function of the system of coupled spin and elastic waves are calculated with the change in the ratio between the average value ɛ and rms fluctuation Δɛ of the coupling parameter between waves from the homogeneous case (ɛ ≠ 0, Δɛ = 0) to the extremely randomized case (ɛ = 0, Δɛ ≠ 0) at various correlation wavenumbers of inhomogeneities k c. For the limiting case of infinite correlation radius ( k c = 0), in addition to approximate expressions, exact analytical expressions corresponding to the summation of all diagrams of elements of the matrix Green's function are obtained. The results calculated for an arbitrary k c value in the new self-consistent approximation are compared to the results obtained in the standard self-consistent approximation, where only the first term of the expansion of the vertex function is taken into account. It is shown that the new approximation corrects disadvantages of the Green's functions calculated in the standard approximation such as the dome shape of resonances and bends on the sides of resonance peaks. The appearance of a fine structure of the spectrum in the form of a narrow resonance on the Green's function of spin waves and a narrow antiresonance on the Green's function of elastic waves, which was
Coexistence of nuclear shapes: self-consistent mean-field and beyond
Li, Zhipan; Vretenar, Dario
2015-01-01
A quantitative analysis of the evolution of nuclear shapes and shape phase transitions, including regions of short-lived nuclei that are becoming accessible in experiments at radioactive-beam facilities, necessitate accurate modeling of the underlying nucleonic dynamics. Important theoretical advances have recently been made in studies of complex shapes and the corresponding excitation spectra and electromagnetic decay patterns, especially in the "beyond mean-field" framework based on nuclear density functionals. Interesting applications include studies of shape evolution and coexistence in N = 28 isotones, the structure of lowest $0^+$ excitations in deformed N $\\approx$ 90 rare-earth nuclei, and quadrupole and octupole shape transitions in thorium isotopes.
Raftari, Behrouz; Vuik, Kees
2015-01-01
The charging of insulating samples degrades the quality and complicates the interpretation of images in scanning electron microscopy and is important in other applications, such as particle detectors. In this paper we analyze this nontrivial phenomenon on different time scales employing the drift-diffusion-reaction approach augmented with the trapping rate equations and a realistic semi-empirical source function describing the pulsed nature of the electron beam. We consider both the fast processes following the impact of a single primary electron, the slower dynamics resulting from the continuous bombardment of a sample, and the eventual approach to the steady-state regime.
Odd-even mass differences from self-consistent mean-field theory
Bertsch, George F; Nazarewicz, W; Schunck, N; Stoitsov, M V
2008-01-01
We survey odd-even nuclear binding energy staggering using density functional theory with several treatments of the pairing interaction including the BCS, Hartree-Fock-Bogoliubov, and the Hartree-Fock-Bogoliubov with the Lipkin-Nogami approximation. We calculate the second difference of binding energies and compare with 443 measured neutron energy differences in isotope chains and 418 measured proton energy differences in isotone chains. The particle-hole part of the energy functional is taken as the SLy4 Skyrme parametrization and the pairing part of the functional is based on a contact interaction with possible density dependence. An important feature of the data, reproduced by the theory, is the sharp gap quenching at magic numbers. With the strength of the interaction as a free parameter, the theory can reproduce the data to an rms accuracy of about 0.25 MeV. This is slightly better than a single-parameter phenomenological description but slightly poorer than the usual two-parameter phenomenological form ...
Self-consistent elastic continuum theory of degenerate, equilibrium aperiodic solids.
Bevzenko, Dmytro; Lubchenko, Vassiliy
2014-11-07
We show that the vibrational response of a glassy liquid at finite frequencies can be described by continuum mechanics despite the vast degeneracy of the vibrational ground state; standard continuum elasticity assumes a unique ground state. The effective elastic constants are determined by the bare elastic constants of individual free energy minima of the liquid, the magnitude of built-in stress, and temperature, analogously to how the dielectric response of a polar liquid is determined by the dipole moment of the constituent molecules and temperature. In contrast with the dielectric constant--which is enhanced by adding polar molecules to the system--the elastic constants are down-renormalized by the relaxation of the built-in stress. The renormalization flow of the elastic constants has three fixed points, two of which are trivial and correspond to the uniform liquid state and an infinitely compressible solid, respectively. There is also a nontrivial fixed point at the Poisson ratio equal to 1/5, which corresponds to an isospin-like degeneracy between shear and uniform deformation. The present description predicts a discontinuous jump in the (finite frequency) shear modulus at the crossover from collisional to activated transport, consistent with the random first order transition theory.
Macroscopic description of complex adaptive networks co-evolving with dynamic node states
Wiedermann, Marc; Heitzig, Jobst; Lucht, Wolfgang; Kurths, Jürgen
2015-01-01
In many real-world complex systems, the time-evolution of the network's structure and the dynamic state of its nodes are closely entangled. Here, we study opinion formation and imitation on an adaptive complex network which is dependent on the individual dynamic state of each node and vice versa to model the co-evolution of renewable resources with the dynamics of harvesting agents on a social network. The adaptive voter model is coupled to a set of identical logistic growth models and we show that in such systems, the rate of interactions between nodes as well as the adaptive rewiring probability play a crucial role for the sustainability of the system's equilibrium state. We derive a macroscopic description of the system which provides a general framework to model and quantify the influence of single node dynamics on the macroscopic state of the network and is applicable to many fields of study, such as epidemic spreading or social modeling.
An example of the interplay of nonextensivity and dynamics in the description of QCD matter
Energy Technology Data Exchange (ETDEWEB)
Rozynek, Jacek; Wilk, Grzegorz [National Centre for Nuclear Research, Department of Fundamental Research, Warsaw (Poland)
2016-09-15
Using a simple quasiparticle model of QCD matter, presented some time ago in the literature, in which interactions are modelled by some effective fugacities z, we investigate the interplay between the dynamical content of fugacities z and effects induced by nonextensivity in situations when this model is used in a nonextensive environment characterized by some nonextensive parameter q ≠ 1 (for the usual extensive case q = 1). This allows for a better understanding of the role of nonextensivity in the more complicated descriptions of dense hadronic and QCD matter recently presented (in which dynamics is defined by a Lagrangian, the form of which is specific to a given model). (orig.)
Overview of Dynamic Description Logic%动态描述逻辑研究综述
Institute of Scientific and Technical Information of China (English)
刘华鹏; 刘胜全; 刘艳; 张华楠; 李鹏
2012-01-01
动态描述逻辑提供了一种基于描述逻辑的动作理论,适应于语义web环境下对动态领域知识的刻画和推理,是目前语义web服务技术的重要研究内容.本文归纳分析了语义web服务中的各类动作理论,重点讨论了动态描述逻辑的基本理论、扩展方法和改进方向及其当前主要的应用领域,最后对动态描述逻辑的研究前景进行了探讨.%As an important research content of the semantic web services technology, Dynamic Description Logic provides a description logic-based of action theories to adapt to the characterization and reasoning of the dynamic knowledge in the semantic web environment. This paper summarizes and analyzes the various types of action theory of the semantic web services, and focuses on the basic theory of dynamic description logic, in addition, the authors describe the extension methods ,improved direction and the main application areas systematically. Finally, some promising areas of future research are briefly discussed.
Energy Technology Data Exchange (ETDEWEB)
Pain, J.C. [CEA/DIF, B.P. 12, 91680 Bruyeres-le-Chatel Cedex (France)]. E-mail: jean-christophe.pain@cea.fr; Dejonghe, G. [CEA/DIF, B.P. 12, 91680 Bruyeres-le-Chatel Cedex (France); Blenski, T. [CEA/DSM/DRECAM/SPAM, Centre d' Etudes de Saclay, 91191 Gif-sur-Yvette Cedex (France)
2006-05-15
We propose a thermodynamically consistent model involving detailed screened ions, described by superconfigurations, in plasmas. In the present work, the electrons, bound and free, are treated quantum-mechanically so that resonances are carefully taken into account in the self-consistent calculation of the electronic structure of each superconfiguration. The procedure is in some sense similar to the one used in Inferno code developed by D.A. Liberman; however, here we perform this calculation in the ion-sphere model for each superconfiguration. The superconfiguration approximation allows rapid calculation of necessary averages over all possible configurations representing excited states of bound electrons. The model enables a fully quantum-mechanical self-consistent calculation of the electronic structure of ions and provides the relevant thermodynamic quantities (e.g., internal energy, Helmholtz free energy and pressure), together with an improved treatment of pressure ionization. It should therefore give a better insight into the impact of plasma effects on photoabsorption spectra.
Third-order Douglas-Kroll self-consistent field energies for the neutral atoms H to Uuo.
Saito, Shiro L
2009-02-21
Third-order Douglas-Kroll self-consistent field (DK3-SCF) calculations with a finite-nucleus model were carried out for the neutral atoms H to Uuo, and DK3-SCF energies were obtained for them. The basis set used was the B-spline set. The parameters of the B-spline set were determined so as to reproduce the SQR-SCF limit energies given by Gaussian-type functions (GTFs). The SQR-SCF is a self-consistent field calculation with a simplified first-order Douglas-Kroll Hamiltonian (the "SQR" Hamiltonian) and can be carried out exactly with GTFs. The DK3-SCF energies given by this B-spline set should be highly accurate. A comparison is made with the DK3-SCF energies of Nakajima and Hirao [J. Chem. Phys. 116, 8270 (2002).
Energy Technology Data Exchange (ETDEWEB)
Bates, Jefferson E.; Shiozaki, Toru [Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208 (United States)
2015-01-28
We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin–orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac–Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.
Bates, Jefferson E.; Shiozaki, Toru
2015-01-01
We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin-orbit and other relativistic effects self-consistently. Orbitals are optimized using a trust-region quasi-Newton method with Hessian updates so that energies are minimized with respect to rotations among electronic orbitals and maximized with respect to rotations between electronic and positronic orbitals. Utilizing density fitting and parallel computation, we demonstrate that Dirac-Coulomb CASSCF calculations can be routinely performed on systems with 100 atoms and a few heavy-elements. The convergence behavior and wall times for octachloridodirhenate(III) and a tungsten methylidene complex are presented. In addition, the excitation energies of octachloridodirhenate(III) are reported using a state-averaged variant.
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.
Barbiellini, Bernardo; Hayati, L.; Lane, C.; Bansil, A.; Mosallaei, H.
We discuss a self-consistent scheme for treating the optical response of large, hybrid networks of semiconducting quantum dots (SQDs) and plasmonic metallic nanoparticles (MNPs). Our method is efficient and scalable and becomes exact in the limiting case of weakly interacting SQDs. The self-consistent equations obtained for the steady state are analogous to the Heisenberg equations of motion for the density matrix of a SQD placed in an effective electric field computed within the discrete dipole approximation (DDA). Illustrative applications of the theory to square and honeycomb SQD, MNP and hybrid SDQ/MNP lattices as well as SQD-MNP dimers are presented. Our results demonstrate that hybrid SQD-MNP lattices can provide flexible platforms for light manipulation with tunable resonant characteristics.
Hayati, L.; Lane, C.; Barbiellini, B.; Bansil, A.; Mosallaei, H.
2016-06-01
We discuss a self-consistent scheme for treating the optical response of large, hybrid networks of semiconducting quantum dots (SQDs) and plasmonic metallic nanoparticles (MNPs). Our method is efficient and scalable and becomes exact in the limiting case of weakly interacting SQDs. The self-consistent equations obtained for the steady state are analogous to the von Neumann equations of motion for the density matrix of a SQD placed in an effective electric field computed within the discrete dipole approximation. Illustrative applications of the theory to square and honeycomb SQD, MNP, and hybrid SDQ-MNP lattices as well as SQD-MNP dimers are presented. Our results demonstrate that hybrid SQD-MNP lattices can provide flexible platforms for light manipulation with tunable resonant characteristics.
Martinez-Veracoechea, Francisco J.
2009-11-24
Using self-consistent field theory, the Plumber\\'s Nightmare and the double diamond phases are predicted to be stable in a finite region of phase diagrams for blends of AB diblock copolymer (DBC) and A-component homopolymer. To the best of our knowledge, this is the first time that the P phase has been predicted to be stable using self-consistent field theory. The stabilization is achieved by tuning the composition or conformational asymmetry of the DBC chain, and the architecture or length of the homopolymer. The basic features of the phase diagrams are the same in all cases studied, suggesting a general type of behavior for these systems. Finally, it is noted that the homopolymer length should be a convenient variable to stabilize bicontinuous phases in experiments. © 2009 American Chemical Society.
Institute of Scientific and Technical Information of China (English)
Lan Chao-Hui; Lan Chao-Zhen; Hu Xi-Wei; Chen Zhao-Quan; Liu Ming-Hai
2009-01-01
A self-consistent and three-dimensional (3D) model of argon discharge in a large-scale rectangular surface-wave plasma (SWP) source is presented in this paper, which is based on the finite-difference time-domain (FDTD) approximation to Maxwell's equations self-consistently coupled with a fluid model for plasma evolution. The discharge characteristics at an input microwave power of 1200 W and a filling gas pressure of 50 Pa in the SWP source are analyzed. The simulation shows the time evolution of deposited power density at different stages, and the 3D distributions of electron density and temperature in the chamber at steady state. In addition, the results show that there is a peak of plasma density approximately at a vertical distance of 3 cm from the quartz window.
Ferri, Nicola; DiStasio, Robert A.; Ambrosetti, Alberto; Car, Roberto; Tkatchenko, Alexandre
2015-05-01
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)]. Not surprisingly, vdW self-consistency leads to tiny modifications of the structure, stability, and electronic properties of molecular dimers and crystals. However, unexpectedly large effects were found in the binding energies, distances, and electrostatic moments of highly polarizable alkali-metal dimers. Most importantly, vdW interactions induced complex and sizable electronic charge redistribution in the vicinity of metallic surfaces and at organic-metal interfaces. As a result, a substantial influence on the computed work functions was found, revealing a nontrivial connection between electrostatics and long-range electron correlation effects.
A self-consistent 3D model of fluctuations in the helium-ionizing background
Davies, Frederick B.; Furlanetto, Steven R.; Dixon, Keri L.
2017-03-01
Large variations in the effective optical depth of the He II Lyα forest have been observed at z ≳ 2.7, but the physical nature of these variations is uncertain: either the Universe is still undergoing the process of He II reionization, or the Universe is highly ionized but the He II-ionizing background fluctuates significantly on large scales. In an effort to build upon our understanding of the latter scenario, we present a novel model for the evolution of ionizing background fluctuations. Previous models have assumed the mean free path of ionizing photons to be spatially uniform, ignoring the dependence of that scale on the local ionization state of the intergalactic medium (IGM). This assumption is reasonable when the mean free path is large compared to the average distance between the primary sources of He II-ionizing photons, ≳ L⋆ quasars. However, when this is no longer the case, the background fluctuations become more severe, and an accurate description of the average propagation of ionizing photons through the IGM requires additionally accounting for the fluctuations in opacity. We demonstrate the importance of this effect by constructing 3D semi-analytic models of the helium-ionizing background from z = 2.5-3.5 that explicitly include a spatially varying mean free path of ionizing photons. The resulting distribution of effective optical depths at large scales in the He II Lyα forest is very similar to the latest observations with HST/COS at 2.5 ≲ z ≲ 3.5.
Young, Hsu-Wen Vincent; Hsu, Ke-Hsin; Pham, Van-Truong; Tran, Thi-Thao; Lo, Men-Tzung
2017-09-01
A new method for signal decomposition is proposed and tested. Based on self-consistent nonlinear wave equations with self-sustaining physical mechanisms in mind, the new method is adaptive and particularly effective for dealing with synthetic signals consisting of components of multiple time scales. By formulating the method into an optimization problem and developing the corresponding algorithm and tool, we have proved its usefulness not only for analyzing simulated signals, but, more importantly, also for real clinical data.
Billingsley, F. P., II; Krauss, M.
1974-01-01
Using the optimized valence configurations (OVC) multiconfiguration self-consistent-field (MCSCF) method, the dipole moment function for the ground state of CO in the vicinity of the equilibrium internuclear distance has been calculated. The OVC MCSCF calculation results are compared with existing Hartree-Fock and configuration interaction treatments of this molecule at single points and also the dipole moment function deduced from experimental infrared intensities. A general prescription for constructing OVC wavefunctions for diatomic molecules is also presented.
Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method
Indian Academy of Sciences (India)
B T Cong; P N A Huy; P K Schelling; J W Halley
2003-01-01
We present results of numerical computation on some characteristics of BaTiO3 such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti–O bond between 3 on titanium and 2 orbital on oxygen states, we also include weak hybridization between the Ba 6 and O 2 states. The results are compared with those of other more sophisticated methods.
Institute of Scientific and Technical Information of China (English)
Yu Fa-Jun; Li Li
2008-01-01
A hierarchy of non-isospectral Ablowitz-Kaup-Newell-Segur (AKNS) equations with self-consistent sources is derived.As a general reduction case,a hierarchy of non-isospectral nonlinear Schr(o)dinger equations (NLSE) with selfconsistent sources is obtained.Moreover,a new non-isospectrai integrable coupling of the AKNS soliton hierarchy with serf-consistent sources is constructed by using the Kronecker product.
2012-01-01
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consistent Sternheimer approach of [F. Giustino et al., Phys. Rev. B 81 (11), 115105 (2010)]. In order to cover a range of systems, from more insulating to more metallic character, we discuss results for the three semiconductors diamond, silicon, and germanium. Dielectric matrices calculated using our method fall within 1-3...
Womack, James C.; Mardirossian, Narbe; Head-Gordon, Martin; Skylaris, Chris-Kriton
2016-11-01
Accurate and computationally efficient exchange-correlation functionals are critical to the successful application of linear-scaling density functional theory (DFT). Local and semi-local functionals of the density are naturally compatible with linear-scaling approaches, having a general form which assumes the locality of electronic interactions and which can be efficiently evaluated by numerical quadrature. Presently, the most sophisticated and flexible semi-local functionals are members of the meta-generalized-gradient approximation (meta-GGA) family, and depend upon the kinetic energy density, τ, in addition to the charge density and its gradient. In order to extend the theoretical and computational advantages of τ-dependent meta-GGA functionals to large-scale DFT calculations on thousands of atoms, we have implemented support for τ-dependent meta-GGA functionals in the ONETEP program. In this paper we lay out the theoretical innovations necessary to implement τ-dependent meta-GGA functionals within ONETEP's linear-scaling formalism. We present expressions for the gradient of the τ-dependent exchange-correlation energy, necessary for direct energy minimization. We also derive the forms of the τ-dependent exchange-correlation potential and kinetic energy density in terms of the strictly localized, self-consistently optimized orbitals used by ONETEP. To validate the numerical accuracy of our self-consistent meta-GGA implementation, we performed calculations using the B97M-V and PKZB meta-GGAs on a variety of small molecules. Using only a minimal basis set of self-consistently optimized local orbitals, we obtain energies in excellent agreement with large basis set calculations performed using other codes. Finally, to establish the linear-scaling computational cost and applicability of our approach to large-scale calculations, we present the outcome of self-consistent meta-GGA calculations on amyloid fibrils of increasing size, up to tens of thousands of atoms.
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.
Energy Technology Data Exchange (ETDEWEB)
Hazra, Soumitra; Nandy, Dibyendu [Department of Physical Sciences, Indian Institute of Science Education and Research, Kolkata, West Bengal (India); Passos, Dário, E-mail: s.hazra@iiserkol.ac.in, E-mail: dariopassos@ist.utl.pt, E-mail: dnandi@iiserkol.ac.in [CENTRA-IST, Instituto Superior Técnico, Av. Rovisco Pais, 1049-001 Lisboa (Portugal)
2014-07-01
Fluctuations in the Sun's magnetic activity, including episodes of grand minima such as the Maunder minimum have important consequences for space and planetary environments. However, the underlying dynamics of such extreme fluctuations remain ill-understood. Here, we use a novel mathematical model based on stochastically forced, non-linear delay differential equations to study solar cycle fluctuations in which time delays capture the physics of magnetic flux transport between spatially segregated dynamo source regions in the solar interior. Using this model, we explicitly demonstrate that the Babcock-Leighton poloidal field source based on dispersal of tilted bipolar sunspot flux, alone, cannot recover the sunspot cycle from a grand minimum. We find that an additional poloidal field source effective on weak fields—e.g., the mean-field α effect driven by helical turbulence—is necessary for self-consistent recovery of the sunspot cycle from grand minima episodes.
Welden, Alicia Rae; Zgid, Dominika
2016-01-01
Including finite-temperature effects into electronic structure calculations of semiconductors and metals is frequently necessary, but can become cumbersome using zero-temperature methods, which require an explicit evaluation of excited states to extend the approach to finite-temperature. Using a Matsubara Green's function formalism, it is easy to include the effects of temperature and to connect dynamic quantities such as the self-energy with static thermodynamic quantities such as the Helmholtz energy, entropy, and internal energy. We evaluate the thermodynamic quantities with a self-consistent Green's function where the self-energy is approximated to second-order (GF2). To validate our method, we benchmark it against finite temperature full configuration interaction (FCI) calculations for a hydrogen fluoride (HF) molecule and find excellent agreement at high temperatures and very good agreement at low temperatures. Then, we proceed to evaluate thermodynamic quantities for a one-dimension hydrogen solid at v...
The self-consistent determination of HF electroconductivity of strongly coupled plasmas
Sreckovic, V A; Ignjatovic, Lj M; Mihajlov, A A; 10.1016/j.physleta.2009.11.073
2012-01-01
Here is presented the calculation of the dynamic electrical conductivity of fully ionized, strongly coupled plasmas as a function of the external electric field frequency $\\omega$. The calculations are based on the the formula for the energy-dependent collision frequency which is determined by means of the Green function theory methods, as a sum over the Matsubara frequencies. The domain of extremely high electron density: $10^{21}\\leq n_{e}\\leq 10^{24} \\textrm{cm}^{-3}$, and for the temperature varying from $10 \\textrm{kK}$ to $1.000 \\textrm{kK}$ was examined. The real and imaginary parts of the conductivity for every electron density are presented in the generalized Drude-like form as a two-parameter function of the frequency $\\omega$ in the region $0 < \\omega < 0.5\\omega_{p}$, where $\\omega_{p}$ is the plasma frequency. A good agreement between the obtained results and the existing theoretical and computing simulation data is shown.
Fokker-Planck description for the queue dynamics of large tick stocks
Garèche, A.; Disdier, G.; Kockelkoren, J.; Bouchaud, J.-P.
2013-09-01
Motivated by empirical data, we develop a statistical description of the queue dynamics for large tick assets based on a two-dimensional Fokker-Planck (diffusion) equation. Our description explicitly includes state dependence, i.e., the fact that the drift and diffusion depend on the volume present on both sides of the spread. “Jump” events, corresponding to sudden changes of the best limit price, must also be included as birth-death terms in the Fokker-Planck equation. All quantities involved in the equation can be calibrated using high-frequency data on the best quotes. One of our central findings is that the dynamical process is approximately scale invariant, i.e., the only relevant variable is the ratio of the current volume in the queue to its average value. While the latter shows intraday seasonalities and strong variability across stocks and time periods, the dynamics of the rescaled volumes is universal. In terms of rescaled volumes, we found that the drift has a complex two-dimensional structure, which is a sum of a gradient contribution and a rotational contribution, both stable across stocks and time. This drift term is entirely responsible for the dynamical correlations between the ask queue and the bid queue.
Yoshida, Hiroshi; Kaneko, Kunihiko
2009-08-01
Regeneration phenomena are ubiquitous in nature and are studied in a variety of experiments. Positional information and feedback-loop hierarchy are theories that have been proposed to explain ordering rules in regeneration; however, some regeneration phenomena violate the rules derived from them. In particular, grafted junction stumps with the same value/hierarchy sometimes lead to one extra segmented portion, termed segmented regeneration. To present a unified description of all insect leg regeneration phenomena, we propose a theoretical mechanism for regeneration without postulating positional information, by using a model that consists of intracellular reaction dynamics of chemical concentrations, cell-to-cell interactions, and an increase in cell number. As a normal developmental process, successive differentiation from pluripotent cells appears, as described by transition from cells with intracellular chaotic dynamics to those with oscillatory or fixed-point dynamics. By assigning chaotic and nonchaotic cell types to corresponding positions instead of positional information, intercalary, segmented, and tarsus regeneration are explained coherently. With this assignment of pluripotency to chaotic dynamics, a unified description of regeneration is obtained with some predictive value for new experiments.
New tools for the dynamical description of laser arrays and other complex systems
Bochove, Erik J.; Nair, Niketh; Aceves, Alejandro B.; Zunoubi, Mohammad R.
2013-11-01
We propose a systematic approach that may apply to many complex interactive networks, such as biological or electronic neural assemblies, which was partly inspired by mathematical features of phased laser arrays. Using an appropriate quasi-logarithmic transformation, a Fox-Li integral equation of linearly coupled phased laser arrays is mapped to a semi-equivalent coupled oscillator description, of which the interaction term is decomposed into orthogonal projections. Based on traditional ideas of symmetry, orthogonality, completeness, and the physical concept of criticality, techniques are proposed for the description of the dynamics and organization of massively nonlinearly interconnected networks, which may serve as memories, or perform computational operations in biological neuron assemblies, or models of evolution, pathology, ecological and social networks, individual and collective behavior, etc.
Pressure tensor dynamics in the fluid description of Weibel-type instabilities
Sarrat, Mathieu; Del Sarto, Daniele; Ghizzo, Alain
2016-10-01
The study of Weibel-type instabilities triggered by temperature or momentum anisotropy normally requires a full kinetic treatement, though reduced kinetic models often provide an efficient alternative, both from a computational point of view and thanks to a simplified analysis that helps a better physical insight. We here show how, similarly to reduced kinetic models, an extended fluid model including the full pressure tensor dynamics provides a consistent description of Weibel-type modes in presence of two counterstreaming, non-relativistic beams with initially anisotropic pressures: focussing on propagation transverse and parallel to the beams we discuss the fluid dispersion relation of Weibel Instability-Current Filamentation Instability coupled modes and of the time resonant Weibel instability. This fluid analysis is shown to agree with the kinetic result and to allow the identification of some thermal effects, whose interpretation appeared more difficult in full kinetic descriptions.
Self-Consistent Dynamic Models of Steady Ionization Fronts I. Weak-D and Weak-R Fronts
Henney, W J; Williams, R J R; Ferland, G J; Henney, William J.; Williams, Robin J. R.; Ferland, Gary J.
2005-01-01
We present a method for including steady-state gas flows in the plasma physics code Cloudy, which was previously restricted to modeling static configurations. The numerical algorithms are described in detail, together with an example application to plane-parallel ionization-bounded HII regions. As well as providing the foundation for future applications to more complex flows, we find the following specific results regarding the effect of advection upon ionization fronts in HII regions: 1. Significant direct effects of advection on the global emission properties occur only when the ionization parameter is lower than is typical for HII regions. 2. The overheating of partially ionized gas in the front is not large, even for supersonic (R-type) fronts. 3. The most significant morphological signature of advective fronts is an electron density spike that occurs at the ionization front. Observational evidence for such a spike is found in images of the Orion bar. 4. Plane-parallel, weak-D fronts are found to show at ...