On the non-stationary generalized Langevin equation

Science.gov (United States)

Meyer, Hugues; Voigtmann, Thomas; Schilling, Tanja

2017-12-01

In molecular dynamics simulations and single molecule experiments, observables are usually measured along dynamic trajectories and then averaged over an ensemble ("bundle") of trajectories. Under stationary conditions, the time-evolution of such averages is described by the generalized Langevin equation. By contrast, if the dynamics is not stationary, it is not a priori clear which form the equation of motion for an averaged observable has. We employ the formalism of time-dependent projection operator techniques to derive the equation of motion for a non-equilibrium trajectory-averaged observable as well as for its non-stationary auto-correlation function. The equation is similar in structure to the generalized Langevin equation but exhibits a time-dependent memory kernel as well as a fluctuating force that implicitly depends on the initial conditions of the process. We also derive a relation between this memory kernel and the autocorrelation function of the fluctuating force that has a structure similar to a fluctuation-dissipation relation. In addition, we show how the choice of the projection operator allows us to relate the Taylor expansion of the memory kernel to data that are accessible in MD simulations and experiments, thus allowing us to construct the equation of motion. As a numerical example, the procedure is applied to Brownian motion initialized in non-equilibrium conditions and is shown to be consistent with direct measurements from simulations.

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

Science.gov (United States)

Cohen, Bruce; Umansky, Maxim

2013-10-01

Progress is reported on simulations of electromagnetic drift-resistive ballooning turbulence in the tokamak edge. This extends previous work to include self-consistent zonal flows and their effects. The previous work addressed simulation of L-mode tokamak edge turbulence using the turbulence code BOUT that solves Braginskii-based plasma fluid equations in tokamak edge domain. The calculations use realistic single-null geometry and plasma parameters of the DIII-D tokamak and produce fluctuation amplitudes, fluctuation spectra, and particle and thermal fluxes that compare favorably to experimental data. In the effect of sheared ExB poloidal rotation is included with an imposed static radial electric field fitted to experimental data. In the new work here we include the radial electric field self-consistently driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We present simulations with/without zonal flows for both cylindrical geometry, as in the UCLA Large Plasma Device, and for the DIII-D tokamak L-mode cases in to quantify the influence of self-consistent zonal flows on the microturbulence and the concomitant transport. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory.

Langevin simulations of QCD, including fermions

International Nuclear Information System (INIS)

Kronfeld, A.S.

1986-02-01

We encounter critical slow down in updating when xi/a -> infinite and in matrix inversion (needed to include fermions) when msub(q)a -> 0. A simulation that purports to solve QCD numerically will encounter these limits, so to face the challenge in the title of this workshop, we must cure the disease of critical slow down. Physically, this critical slow down is due to the reluctance of changes at short distances to propagate to large distances. Numerically, the stability of an algorithm at short wavelengths requires a (moderately) small step size; critical slow down occurs when the effective long wavelength step size becomes tiny. The remedy for this disease is an algorithm that propagates signals quickly throughout the system; i.e. one whose effective step size is not reduced for the long wavelength conponents of the fields. (Here the effective ''step size'' is essentially an inverse decorrelation time.) To do so one must resolve various wavelengths of the system and modify the dynamics (in CPU time) of the simulation so that all modes evolve at roughly the same rate. This can be achieved by introducing Fourier transforms. I show how to implement Fourier acceleration for Langevin updating and for conjugate gradient matrix inversion. The crucial feature of these algorithms that lends them to Fourier acceleration is that they update the lattice globally; hence the Fourier transforms are computed once per sweep rather than once per hit. (orig./HSI)

Complex Langevin simulation of real time quantum evolution

International Nuclear Information System (INIS)

Ilgenfritz, E.M.; Kripfganz, J.

1986-07-01

Complex Langevin methods are used to study the time evolution of quantum mechanical wave packets. We do not need any Feynman ε regularization for the numerical evaluation of the double time path integral. (author)

Fast-forward Langevin dynamics with momentum flips

Science.gov (United States)

Hijazi, Mahdi; Wilkins, David M.; Ceriotti, Michele

2018-05-01

Stochastic thermostats based on the Langevin equation, in which a system is coupled to an external heat bath, are popular methods for temperature control in molecular dynamics simulations due to their ergodicity and their ease of implementation. Traditionally, these thermostats suffer from sluggish behavior in the limit of high friction, unlike thermostats of the Nosé-Hoover family whose performance degrades more gently in the strong coupling regime. We propose a simple and easy-to-implement modification to the integration scheme of the Langevin algorithm that addresses the fundamental source of the overdamped behavior of high-friction Langevin dynamics: if the action of the thermostat causes the momentum of a particle to change direction, it is flipped back. This fast-forward Langevin equation preserves the momentum distribution and so guarantees the correct equilibrium sampling. It mimics the quadratic behavior of Nosé-Hoover thermostats and displays similarly good performance in the strong coupling limit. We test the efficiency of this scheme by applying it to a 1-dimensional harmonic oscillator, as well as to water and Lennard-Jones polymers. The sampling efficiency of the fast-forward Langevin equation thermostat, measured by the correlation time of relevant system variables, is at least as good as the traditional Langevin thermostat, and in the overdamped regime, the fast-forward thermostat performs much better, improving the efficiency by an order of magnitude at the highest frictions we considered.

Comparison of Langevin and Markov channel noise models for neuronal signal generation.

Science.gov (United States)

Sengupta, B; Laughlin, S B; Niven, J E

2010-01-01

The stochastic opening and closing of voltage-gated ion channels produce noise in neurons. The effect of this noise on the neuronal performance has been modeled using either an approximate or Langevin model based on stochastic differential equations or an exact model based on a Markov process model of channel gating. Yet whether the Langevin model accurately reproduces the channel noise produced by the Markov model remains unclear. Here we present a comparison between Langevin and Markov models of channel noise in neurons using single compartment Hodgkin-Huxley models containing either Na+ and K+, or only K+ voltage-gated ion channels. The performance of the Langevin and Markov models was quantified over a range of stimulus statistics, membrane areas, and channel numbers. We find that in comparison to the Markov model, the Langevin model underestimates the noise contributed by voltage-gated ion channels, overestimating information rates for both spiking and nonspiking membranes. Even with increasing numbers of channels, the difference between the two models persists. This suggests that the Langevin model may not be suitable for accurately simulating channel noise in neurons, even in simulations with large numbers of ion channels.

Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

KAUST Repository

Martínez-Veracoechea, Francisco J.; Escobedo, Fernando A.

2009-01-01

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

Complex Langevin Simulations of QCD at Finite Density - Progress Report

Science.gov (United States)

Sinclair, D. K.; Kogut, J. B.

2018-03-01

We simulate lattice QCD at finite quark-number chemical potential to study nuclear matter, using the complex Langevin equation (CLE). The CLE is used because the fermion determinant is complex so that standard methods relying on importance sampling fail. Adaptive methods and gauge-cooling are used to prevent runaway solutions. Even then, the CLE is not guaranteed to give correct results. We are therefore performing extensive testing to determine under what, if any, conditions we can achieve reliable results. Our earlier simulations at β = 6/g2 = 5.6, m = 0.025 on a 124 lattice reproduced the expected phase structure but failed in the details. Our current simulations at β = 5.7 on a 164 lattice fail in similar ways while showing some improvement. We are therefore moving to even weaker couplings to see if the CLE might produce the correct results in the continuum (weak-coupling) limit, or, if it still fails, whether it might reproduce the results of the phase-quenched theory. We also discuss action (and other dynamics) modifications which might improve the performance of the CLE.

Understanding price discovery in interconnected markets: Generalized Langevin process approach and simulation

Science.gov (United States)

Schenck, Natalya A.; Horvath, Philip A.; Sinha, Amit K.

2018-02-01

While the literature on price discovery process and information flow between dominant and satellite market is exhaustive, most studies have applied an approach that can be traced back to Hasbrouck (1995) or Gonzalo and Granger (1995). In this paper, however, we propose a Generalized Langevin process with asymmetric double-well potential function, with co-integrated time series and interconnected diffusion processes to model the information flow and price discovery process in two, a dominant and a satellite, interconnected markets. A simulated illustration of the model is also provided.

Simulations of tokamak disruptions including self-consistent temperature evolution

International Nuclear Information System (INIS)

Bondeson, A.

1986-01-01

Three-dimensional simulations of tokamaks have been carried out, including self-consistent temperature evolution with a highly anisotropic thermal conductivity. The simulations extend over the transport time-scale and address the question of how disruptive current profiles arise at low-q or high-density operation. Sharply defined disruptive events are triggered by the m/n=2/1 resistive tearing mode, which is mainly affected by local current gradients near the q=2 surface. If the global current gradient between q=2 and q=1 is sufficiently steep, the m=2 mode starts a shock which accelerates towards the q=1 surface, leaving stochastic fields, a flattened temperature profile and turbulent plasma behind it. For slightly weaker global current gradients, a shock may form, but it will dissipate before reaching q=1 and may lead to repetitive minidisruptions which flatten the temperature profile in a region inside the q=2 surface. (author)

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

Science.gov (United States)

Cheng, Shengfeng; Wen, Chengyuan; Egorov, Sergei

2015-03-01

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

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

Science.gov (United States)

Cohen, Bruce; Umansky, Maxim; Joseph, Ilon

2015-11-01

Progress is reported on including self-consistent zonal flows in simulations of drift-resistive ballooning turbulence using the BOUT + + framework. Previous published work addressed the simulation of L-mode edge turbulence in realistic single-null tokamak geometry using the BOUT three-dimensional fluid code that solves Braginskii-based fluid equations. The effects of imposed sheared ExB poloidal rotation were included, with a static radial electric field fitted to experimental data. In new work our goal is to include the self-consistent effects on the radial electric field driven by the microturbulence, which contributes to the sheared ExB poloidal rotation (zonal flow generation). We describe a model for including self-consistent zonal flows and an algorithm for maintaining underlying plasma profiles to enable the simulation of steady-state turbulence. We examine the role of Braginskii viscous forces in providing necessary dissipation when including axisymmetric perturbations. We also report on some of the numerical difficulties associated with including the axisymmetric component of the fluctuating fields. This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (LLNL-ABS-674950).

Generalized Langevin quantization

International Nuclear Information System (INIS)

Defendi, A.; Roncadelli, M.

1994-01-01

The recently proposed Langevin formulation of quantum dynamics yields the quantum mechanical propagator at imaginary time as a noise average which involves the solutions of a Langevin equation in configuration space with a Gaussian white noise. This strategy does not require any knowledge about the ground-state quantum dynamics and has been successful in dealing with certain as yet unsolved problems. Here we sketch a generalization of this approach which is based on a similar Langevin equation, whose drift however contains an arbitrary function. As it turns out, this freedom leads to a great simplification in the treatment of several quantum mechanical systems as compared to the original Langevin formulation (this point is illustrated by taking the forced harmonic oscillator as an example). We also show that when the above-mentioned arbitrary function obeys the imaginary-time Hamilton-Jacobi equation, then the new formulation of quantum dynamics exhibits a manifest connection with classical mechanics (at imaginary time). (orig.)

Quantifying Configuration-Sampling Error in Langevin Simulations of Complex Molecular Systems

Directory of Open Access Journals (Sweden)

Josh Fass

2018-04-01

Full Text Available While Langevin integrators are popular in the study of equilibrium properties of complex systems, it is challenging to estimate the timestep-induced discretization error: the degree to which the sampled phase-space or configuration-space probability density departs from the desired target density due to the use of a finite integration timestep. Sivak et al., introduced a convenient approach to approximating a natural measure of error between the sampled density and the target equilibrium density, the Kullback-Leibler (KL divergence, in phase space, but did not specifically address the issue of configuration-space properties, which are much more commonly of interest in molecular simulations. Here, we introduce a variant of this near-equilibrium estimator capable of measuring the error in the configuration-space marginal density, validating it against a complex but exact nested Monte Carlo estimator to show that it reproduces the KL divergence with high fidelity. To illustrate its utility, we employ this new near-equilibrium estimator to assess a claim that a recently proposed Langevin integrator introduces extremely small configuration-space density errors up to the stability limit at no extra computational expense. Finally, we show how this approach to quantifying sampling bias can be applied to a wide variety of stochastic integrators by following a straightforward procedure to compute the appropriate shadow work, and describe how it can be extended to quantify the error in arbitrary marginal or conditional distributions of interest.

Stochastic sensitivity analysis and Langevin simulation for neural network learning

International Nuclear Information System (INIS)

Koda, Masato

1997-01-01

A comprehensive theoretical framework is proposed for the learning of a class of gradient-type neural networks with an additive Gaussian white noise process. The study is based on stochastic sensitivity analysis techniques, and formal expressions are obtained for stochastic learning laws in terms of functional derivative sensitivity coefficients. The present method, based on Langevin simulation techniques, uses only the internal states of the network and ubiquitous noise to compute the learning information inherent in the stochastic correlation between noise signals and the performance functional. In particular, the method does not require the solution of adjoint equations of the back-propagation type. Thus, the present algorithm has the potential for efficiently learning network weights with significantly fewer computations. Application to an unfolded multi-layered network is described, and the results are compared with those obtained by using a back-propagation method

The Langevin equation

Science.gov (United States)

Pomeau, Yves; Piasecki, Jarosław

2017-11-01

The existence of atoms has been long predicted by philosophers and scientists. The development of thermodynamics and of the statistical interpretation of its concepts at the end of the nineteenth century and in the early years of the twentieth century made it possible to bridge the gap of scales between the macroscopic world and the world of atoms. Einstein and Smoluchowski showed in 1905 and 1906 that the Brownian motion of particles of measurable size is a manifestation of the motion of atoms in fluids. Their derivation was completely different from each other. Langevin showed in 1908 how to put in a coherent framework the subtle effect of the randomness of the atomic world, responsible for the fluctuating force driving the motion of the Brownian particle and the viscosity of the "macroscopic" flow taking place around the same Brownian particle. Whereas viscous forces were already well understood at this time, the "Langevin" force appears there for the first time: it represents the fluctuating part of the interaction between the Brownian particle and the surrounding fluid. We discuss the derivation by Einstein and Smoluchowski as well as a previous paper by Sutherland on the diffusion coefficient of large spheres. Next we present Langevin's short note and explain the fundamental splitting into a random force and a macroscopic viscous force. This brings us to discuss various points, like the kind of constraints on Langevin-like equations. We insist in particular on the one arising from the time-reversal symmetry of the equilibrium fluctuations. Moreover, we discuss another constraint, raised first by Lorentz, which implies that, if the Brownian particle is not very heavy, the viscous force cannot be taken as the standard Stokes drag on an object moving at uniform speed. Lastly, we examine the so-called Langevin-Heisenberg and/or Langevin-Schrödinger equation used in quantum mechanics.

Progress on Complex Langevin simulations of a finite density matrix model for QCD

Energy Technology Data Exchange (ETDEWEB)

Bloch, Jacques [Univ. of Regensburg (Germany). Inst. for Theorectical Physics; Glesaan, Jonas [Swansea Univ., Swansea U.K.; Verbaarschot, Jacobus [Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy; Zafeiropoulos, Savvas [Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States); College of William and Mary, Williamsburg, VA (United States); Heidelberg Univ. (Germany). Inst. for Theoretische Physik

2018-04-01

We study the Stephanov model, which is an RMT model for QCD at finite density, using the Complex Langevin algorithm. Naive implementation of the algorithm shows convergence towards the phase quenched or quenched theory rather than to intended theory with dynamical quarks. A detailed analysis of this issue and a potential resolution of the failure of this algorithm are discussed. We study the effect of gauge cooling on the Dirac eigenvalue distribution and time evolution of the norm for various cooling norms, which were specifically designed to remove the pathologies of the complex Langevin evolution. The cooling is further supplemented with a shifted representation for the random matrices. Unfortunately, none of these modifications generate a substantial improvement on the complex Langevin evolution and the final results still do not agree with the analytical predictions.

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

International Nuclear Information System (INIS)

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

2012-01-01

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

Thermal equilibrium properties of surface hopping with an implicit Langevin bath

International Nuclear Information System (INIS)

Sherman, M. C.; Corcelli, S. A.

2015-01-01

The ability of fewest switches surface hopping (FSSH) approach, where the classical degrees of freedom are coupled to an implicit Langevin bath, to establish and maintain an appropriate thermal equilibrium was evaluated in the context of a three site model for electron transfer. The electron transfer model consisted of three coupled diabatic states that each depends harmonically on the collective bath coordinate. This results in three states with increasing energy in the adiabatic representation. The adiabatic populations and distributions of the collective solvent coordinate were monitored during the course of 250 ns FSSH-Langevin (FSSH-L) simulations performed at a broad range of temperatures and for three different nonadiabatic coupling strengths. The agreement between the FSSH-L simulations and numerically exact results for the adiabatic population ratios and solvent coordinate distributions was generally favorable. The FSSH-L method produces a correct Boltzmann distribution of the solvent coordinate on each of the adiabats, but the integrated populations are slightly incorrect because FSSH does not rigorously obey detailed balance. The overall agreement is better at high temperatures and for high nonadiabatic coupling, which agrees with a previously reported analytical and simulation analysis [J. R. Schmidt, P. V. Parandekar, and J. C. Tully, J. Chem. Phys. 129, 044104 (2008)] on a two-level system coupled to a classical bath

Boltzmann-Langevin equation, dynamical instability and multifragmentation

International Nuclear Information System (INIS)

Feng-Shou Zhang

1993-02-01

By using simulations of the Boltzmann-Langevin equation which incorporates dynamical fluctuations beyond usual transport theories and by coupling it with a coalescence model, we obtain information on multifragmentation in heavy-ion collisions. From a calculation of the 40 Ca + 40 Ca system, we recover some trends of recent multifragmentation data

Self-consistent asset pricing models

Science.gov (United States)

Malevergne, Y.; Sornette, D.

2007-08-01

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

Numerical simulations of the O(3) and CP1 models using the Langevin equations and the Metropolis algorithm

International Nuclear Information System (INIS)

Abdalla, E.; Carneiro, C.E.I.

1988-12-01

The O(3) model, the pure CP 1 model and the CP 1 model minimally coupled to fermions are numerically simulated. The equivalence between the O(3) and the bound state of the pure CP 1 model is investigated. It is shown that: the relations g O(3 ) = 2 g CP 1 and E O(3 )= 2E CP 1 + 2, for the coupling constants and energies hold beyond the classical level; the mass gap as a function of the coupling is the same for both models. The mass gap for the CP 1 minimally coupled to fermions is also calculated. The calculations are performed using different techniques. The proposal by Namiki and colaborators to enforce constraints on Langevin equations and Parisi's technique to calculate correlation functions via Langevin equations is tested. The results are compared with those obtained using the multi-hit Metropolis algorithm. (author) [pt

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

Science.gov (United States)

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

2017-03-01

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

Langevin dynamics simulation on the translocation of polymer through α-hemolysin pore

International Nuclear Information System (INIS)

Sun, Li-Zhen; Luo, Meng-Bo

2014-01-01

The forced translocation of a polymer through an α-hemolysin pore under an electrical field is studied using a Langevin dynamics simulation. The α-hemolysin pore is modelled as a connection of a spherical vestibule and a cylindrical β-barrel and polymer-pore attraction is taken into account. The results show that polymer-pore attraction can help the polymer enter the vestibule and the β-barrel as well; however, a strong attraction will slow down the translocation of the polymer through the β-barrel. The mean translocation time for the polymer to thread through the β-barrel increases linearly with the polymer length. By comparing our results with that of a simple pore without a vestibule, we find that the vestibule helps the polymer enter and thread through the β-barrel. Moreover, we find that it is easier for the polymer to thread through the β-barrel if the polymer is located closer to the surface of the vestibule. Some simulation results are explained qualitatively by theoretically analyzing the free-energy landscape of polymer translocation. (paper)

A Langevin simulation of the Gross-Neveu spectrum

International Nuclear Information System (INIS)

Lacaze, R.; Morel, A.; Petersson, B.

1989-01-01

We study the order parameter of Chiral symmetry, and fermion and boson masses in the Gross-Neveu model as a function of the flavour number N and of the Langevin time step ε in the scaling region. The 1/N dependence of the ε=0 value of the order parameter is in excellent agreement with an analytical calculation up to second order. Care is taken of the important two fermion contribution in the bosonic correlation functions. Mass ratios are found to be ε dependent, but their ε=0 extrapolation is compatible with the analytic expectation

Langevin diffusions on the torus

DEFF Research Database (Denmark)

García-Portugués, Eduardo; Sørensen, Michael; Mardia, Kanti V.

2018-01-01

We introduce stochastic models for continuous-time evolution of angles and develop their estimation. We focus on studying Langevin diffusions with stationary distributions equal to well-known distributions from directional statistics, since such diffusions can be regarded as toroidal analogues......) a likelihood based on the stationary distribution; (ii) toroidal adaptations of the Euler and Shoji–Ozaki pseudo-likelihoods; (iii) a likelihood based on a specific approximation to the transition density of the wrapped normal process. A simulation study compares, in dimensions one and two, the approximate...

Self-consistency and coherent effects in nonlinear resonances

International Nuclear Information System (INIS)

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

2003-01-01

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

Time step rescaling recovers continuous-time dynamical properties for discrete-time Langevin integration of nonequilibrium systems.

Science.gov (United States)

Sivak, David A; Chodera, John D; Crooks, Gavin E

2014-06-19

When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting (related to the velocity Verlet discretization) that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.

The Langevin method and Hubbard-like models

International Nuclear Information System (INIS)

Gross, M.; Hamber, H.

1989-01-01

The authors reexamine the difficulties associated with application of the Langevin method to numerical simulation of models with non-positive definite statistical weights, including the Hubbard model. They show how to avoid the violent crossing of the zeroes of the weight and how to move those nodes away from the real axis. However, it still appears necessary to keep track of the sign (or phase) of the weight

Toward fully self-consistent simulation of the interaction of E-Clouds and beams with WARP-POSINST

International Nuclear Information System (INIS)

Furman, M.A.; Furman, M.A.; Celata, C.M.; Sonnad, K.; Venturini, M.; Cohen, R.H.; Friedman, A.; Grote, D.P.; Vay, J.-L.

2007-01-01

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 simulations for the interaction of ultrarelativistic

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

International Nuclear Information System (INIS)

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

2004-01-01

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

Paul Langevin

Indian Academy of Sciences (India)

tions not only in physics but also in various other fields such as chemistry, biology and ... the required tools for the development of t~e special theory of relativity and would ... During the second world war Langevin became a vocal anti-.

Bicontinuous Phases in Diblock Copolymer/Homopolymer Blends: Simulation and Self-Consistent Field Theory

KAUST Repository

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.

Treatment of constraints in the stochastic quantization method and covariantized Langevin equation

International Nuclear Information System (INIS)

Ikegami, Kenji; Kimura, Tadahiko; Mochizuki, Riuji

1993-01-01

We study the treatment of the constraints in the stochastic quantization method. We improve the treatment of the stochastic consistency condition proposed by Namiki et al. by suitably taking into account the Ito calculus. Then we obtain an improved Langevin equation and the Fokker-Planck equation which naturally leads to the correct path integral quantization of the constrained system as the stochastic equilibrium state. This treatment is applied to an O(N) non-linear σ model and it is shown that singular terms appearing in the improved Langevin equation cancel out the δ n (0) divergences in one loop order. We also ascertain that the above Langevin equation, rewritten in terms of independent variables, is actually equivalent to the one in the general-coordinate transformation covariant and vielbein-rotation invariant formalism. (orig.)

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

International Nuclear Information System (INIS)

Pastore, G.; Kahl, G.

1987-01-01

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

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

Science.gov (United States)

Nehme, Ziad; Boyle, Malcolm J

2009-02-20

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

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D., E-mail: sergei.ivanov@uni-rostock.de; Kühn, Oliver [Institute of Physics, Rostock University, Universitätsplatz 3, 18055 Rostock (Germany)

2015-06-28

Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom.

Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations

International Nuclear Information System (INIS)

Gottwald, Fabian; Karsten, Sven; Ivanov, Sergei D.; Kühn, Oliver

2015-01-01

Fundamental understanding of complex dynamics in many-particle systems on the atomistic level is of utmost importance. Often the systems of interest are of macroscopic size but can be partitioned into a few important degrees of freedom which are treated most accurately and others which constitute a thermal bath. Particular attention in this respect attracts the linear generalized Langevin equation, which can be rigorously derived by means of a linear projection technique. Within this framework, a complicated interaction with the bath can be reduced to a single memory kernel. This memory kernel in turn is parametrized for a particular system studied, usually by means of time-domain methods based on explicit molecular dynamics data. Here, we discuss that this task is more naturally achieved in frequency domain and develop a Fourier-based parametrization method that outperforms its time-domain analogues. Very surprisingly, the widely used rigid bond method turns out to be inappropriate in general. Importantly, we show that the rigid bond approach leads to a systematic overestimation of relaxation times, unless the system under study consists of a harmonic bath bi-linearly coupled to the relevant degrees of freedom

An Analysis of Vehicular Traffic Flow Using Langevin Equation

Directory of Open Access Journals (Sweden)

Çağlar Koşun

2015-08-01

Full Text Available Traffic flow data are stochastic in nature, and an abundance of literature exists thereof. One way to express stochastic data is the Langevin equation. Langevin equation consists of two parts. The first part is known as the deterministic drift term, the other as the stochastic diffusion term. Langevin equation does not only help derive the deterministic and random terms of the selected portion of the city of Istanbul traffic empirically, but also sheds light on the underlying dynamics of the flow. Drift diagrams have shown that slow lane tends to get congested faster when vehicle speeds attain a value of 25 km/h, and it is 20 km/h for the fast lane. Three or four distinct regimes may be discriminated again from the drift diagrams; congested, intermediate, and free-flow regimes. At places, even the intermediate regime may be divided in two, often with readiness to congestion. This has revealed the fact that for the selected portion of the highway, there are two main states of flow, namely, congestion and free-flow, with an intermediate state where the noise-driven traffic flow forces the flow into either of the distinct regimes.

Langevin equations with multiplicative noise: application to domain growth

International Nuclear Information System (INIS)

Sancho, J.M.; Hernandez-Machado, A.; Ramirez-Piscina, L.; Lacasta, A.M.

1993-01-01

Langevin equations of Ginzburg-Landau form with multiplicative noise, are proposed to study the effects of fluctuations in domain growth. These equations are derived from a coarse-grained methodology. The Cahn-Hilliard-Cook linear stability analysis predicts some effects in the transitory regime. We also derive numerical algorithms for the computer simulation of these equations. The numerical results corroborate the analytical productions of the linear analysis. We also present simulation results for spinodal decomposition at large times. (author). 28 refs, 2 figs

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

Directory of Open Access Journals (Sweden)

Boyle Malcolm J

2009-02-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-05-15

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

Langevin approach to synchronization of hyperchaotic time-delay dynamics

Energy Technology Data Exchange (ETDEWEB)

Budini, Adrian A [Consejo Nacional de Investigaciones CientIficas y Tecnicas, Centro Atomico Bariloche, Av. E Bustillo Km 9.5, (8400) Bariloche (Argentina); Consortium of the Americas for Interdisciplinary Science and Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131 (United States)

2008-11-07

In this paper, we characterize the synchronization phenomenon of hyperchaotic scalar nonlinear delay dynamics in a fully-developed chaos regime. Our results rely on the observation that, in that regime, the stationary statistical properties of a class of hyperchaotic attractors can be reproduced with a linear Langevin equation, defined by replacing the nonlinear delay force by a delta-correlated noise. Therefore, the synchronization phenomenon can be analytically characterized by a set of coupled Langevin equations. We apply this formalism to study anticipated synchronization dynamics subject to external noise fluctuations as well as for characterizing the effects of parameter mismatch in a hyperchaotic communication scheme. The same procedure is applied to second-order differential delay equations associated with synchronization in electro-optical devices. In all cases, the departure with respect to perfect synchronization is measured through a similarity function. Numerical simulations in discrete maps associated with the hyperchaotic dynamics support the formalism.

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

International Nuclear Information System (INIS)

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

2016-01-01

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

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

Science.gov (United States)

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

2018-03-01

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

Self-consistent quark bags

International Nuclear Information System (INIS)

Rafelski, J.

1979-01-01

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

Complex Langevin simulation of QCD at finite density and low temperature using the deformation technique

Science.gov (United States)

Nagata, Keitro; Nishimura, Jun; Shimasaki, Shinji

2018-03-01

We study QCD at finite density and low temperature by using the complex Langevin method. We employ the gauge cooling to control the unitarity norm and intro-duce a deformation parameter in the Dirac operator to avoid the singular-drift problem. The reliability of the obtained results are judged by the probability distribution of the magnitude of the drift term. By making extrapolations with respect to the deformation parameter using only the reliable results, we obtain results for the original system. We perform simulations on a 43 × 8 lattice and show that our method works well even in the region where the reweighing method fails due to the severe sign problem. As a result we observe a delayed onset of the baryon number density as compared with the phase-quenched model, which is a clear sign of the Silver Blaze phenomenon.

Generalized Langevin dynamics of a nanoparticle using a finite element approach: Thermostating with correlated noise

Science.gov (United States)

Uma, B.; Swaminathan, T. N.; Ayyaswamy, P. S.; Eckmann, D. M.; Radhakrishnan, R.

2011-09-01

A direct numerical simulation (DNS) procedure is employed to study the thermal motion of a nanoparticle in an incompressible Newtonian stationary fluid medium with the generalized Langevin approach. We consider both the Markovian (white noise) and non-Markovian (Ornstein-Uhlenbeck noise and Mittag-Leffler noise) processes. Initial locations of the particle are at various distances from the bounding wall to delineate wall effects. At thermal equilibrium, the numerical results are validated by comparing the calculated translational and rotational temperatures of the particle with those obtained from the equipartition theorem. The nature of the hydrodynamic interactions is verified by comparing the velocity autocorrelation functions and mean square displacements with analytical results. Numerical predictions of wall interactions with the particle in terms of mean square displacements are compared with analytical results. In the non-Markovian Langevin approach, an appropriate choice of colored noise is required to satisfy the power-law decay in the velocity autocorrelation function at long times. The results obtained by using non-Markovian Mittag-Leffler noise simultaneously satisfy the equipartition theorem and the long-time behavior of the hydrodynamic correlations for a range of memory correlation times. The Ornstein-Uhlenbeck process does not provide the appropriate hydrodynamic correlations. Comparing our DNS results to the solution of an one-dimensional generalized Langevin equation, it is observed that where the thermostat adheres to the equipartition theorem, the characteristic memory time in the noise is consistent with the inherent time scale of the memory kernel. The performance of the thermostat with respect to equilibrium and dynamic properties for various noise schemes is discussed.

Nonequilibrium Langevin dynamics: A demonstration study of shear flow fluctuations in a simple fluid

Science.gov (United States)

Belousov, Roman; Cohen, E. G. D.; Rondoni, Lamberto

2017-08-01

The present paper is based on a recent success of the second-order stochastic fluctuation theory in describing time autocorrelations of equilibrium and nonequilibrium physical systems. In particular, it was shown to yield values of the related deterministic parameters of the Langevin equation for a Couette flow in a microscopic molecular dynamics model of a simple fluid. In this paper we find all the remaining constants of the stochastic dynamics, which then is simulated numerically and compared directly with the original physical system. By using these data, we study in detail the accuracy and precision of a second-order Langevin model for nonequilibrium physical systems theoretically and computationally. We find an intriguing relation between an applied external force and cumulants of the resulting flow fluctuations. This is characterized by a linear dependence of an athermal cumulant ratio, an apposite quantity introduced here. In addition, we discuss how the order of a given Langevin dynamics can be raised systematically by introducing colored noise.

Self-consistent field theory simulations of polymers on arbitrary domains

Energy Technology Data Exchange (ETDEWEB)

Ouaknin, Gaddiel, E-mail: gaddielouaknin@umail.ucsb.edu [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106-5070 (United States); Laachi, Nabil; Delaney, Kris [Materials Research Laboratory, University of California, Santa Barbara, CA 93106-5080 (United States); Fredrickson, Glenn H. [Materials Research Laboratory, University of California, Santa Barbara, CA 93106-5080 (United States); Department of Chemical Engineering, University of California, Santa Barbara, CA 93106-5080 (United States); Department of Materials, University of California, Santa Barbara, CA 93106-5050 (United States); Gibou, Frederic [Department of Mechanical Engineering, University of California, Santa Barbara, CA 93106-5070 (United States); Department of Computer Science, University of California, Santa Barbara, CA 93106-5110 (United States)

2016-12-15

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

Dimension of ring polymers in bulk studied by Monte-Carlo simulation and self-consistent theory.

Science.gov (United States)

Suzuki, Jiro; Takano, Atsushi; Deguchi, Tetsuo; Matsushita, Yushu

2009-10-14

We studied equilibrium conformations of ring polymers in melt over the wide range of segment number N of up to 4096 with Monte-Carlo simulation and obtained N dependence of radius of gyration of chains R(g). The simulation model used is bond fluctuation model (BFM), where polymer segments bear excluded volume; however, the excluded volume effect vanishes at N-->infinity, and linear polymer can be regarded as an ideal chain. Simulation for ring polymers in melt was performed, and the nu value in the relationship R(g) proportional to N(nu) is decreased gradually with increasing N, and finally it reaches the limiting value, 1/3, in the range of N>or=1536, i.e., R(g) proportional to N(1/3). We confirmed that the simulation result is consistent with that of the self-consistent theory including the topological effect and the osmotic pressure of ring polymers. Moreover, the averaged chain conformation of ring polymers in equilibrium state was given in the BFM. In small N region, the segment density of each molecule near the center of mass of the molecule is decreased with increasing N. In large N region the decrease is suppressed, and the density is found to be kept constant without showing N dependence. This means that ring polymer molecules do not segregate from the other molecules even if ring polymers in melt have the relationship nu=1/3. Considerably smaller dimensions of ring polymers at high molecular weight are due to their inherent nature of having no chain ends, and hence they have less-entangled conformations.

On the Langevin approach to particle transport

International Nuclear Information System (INIS)

Bringuier, Eric

2006-01-01

In the Langevin description of Brownian motion, the action of the surrounding medium upon the Brownian particle is split up into a systematic friction force of Stokes type and a randomly fluctuating force, alternatively termed noise. That simple description accounts for several basic features of particle transport in a medium, making it attractive to teach at the undergraduate level, but its range of applicability is limited. The limitation is illustrated here by showing that the Langevin description fails to account realistically for the transport of a charged particle in a medium under crossed electric and magnetic fields and the ensuing Hall effect. That particular failure is rooted in the concept of the friction force rather than in the accompanying random force. It is then shown that the framework of kinetic theory offers a better account of the Hall effect. It is concluded that the Langevin description is nothing but an extension of Drude's transport model subsuming diffusion, and so it inherits basic limitations from that model. This paper thus describes the interrelationship of the Langevin approach, the Drude model and kinetic theory, in a specific transport problem of physical interest

Coupling Langevin Dynamics With Continuum Mechanics: Exposing the Role of Sarcomere Stretch Activation Mechanisms to Cardiac Function

Directory of Open Access Journals (Sweden)

Takumi Washio

2018-04-01

Full Text Available High-performance computing approaches that combine molecular-scale and macroscale continuum mechanics have long been anticipated in various fields. Such approaches may enrich our understanding of the links between microscale molecular mechanisms and macroscopic properties in the continuum. However, there have been few successful examples to date owing to various difficulties associated with overcoming the large spatial (from 1 nm to 10 cm and temporal (from 1 ns to 1 ms gaps between the two scales. In this paper, we propose an efficient parallel scheme to couple a microscopic model using Langevin dynamics for a protein motor with a finite element continuum model of a beating heart. The proposed scheme allows us to use a macroscale time step that is an order of magnitude longer than the microscale time step of the Langevin model, without loss of stability or accuracy. This reduces the overhead required by the imbalanced loads of the microscale computations and the communication required when switching between scales. An example of the Langevin dynamics model that demonstrates the usefulness of the coupling approach is the molecular mechanism of the actomyosin system, in which the stretch-activation phenomenon can be successfully reproduced. This microscopic Langevin model is coupled with a macroscopic finite element ventricle model. In the numerical simulations, the Langevin dynamics model reveals that a single sarcomere can undergo spontaneous oscillation (15 Hz accompanied by quick lengthening due to cooperative movements of the myosin molecules pulling on the common Z-line. Also, the coupled simulations using the ventricle model show that the stretch-activation mechanism contributes to the synchronization of the quick lengthening of the sarcomeres at the end of the systolic phase. By comparing the simulation results given by the molecular model with and without the stretch-activation mechanism, we see that this synchronization contributes to

Is the Langevin phase equation an efficient model for oscillating neurons?

Science.gov (United States)

Ota, Keisuke; Tsunoda, Takamasa; Omori, Toshiaki; Watanabe, Shigeo; Miyakawa, Hiroyoshi; Okada, Masato; Aonishi, Toru

2009-12-01

The Langevin phase model is an important canonical model for capturing coherent oscillations of neural populations. However, little attention has been given to verifying its applicability. In this paper, we demonstrate that the Langevin phase equation is an efficient model for neural oscillators by using the machine learning method in two steps: (a) Learning of the Langevin phase model. We estimated the parameters of the Langevin phase equation, i.e., a phase response curve and the intensity of white noise from physiological data measured in the hippocampal CA1 pyramidal neurons. (b) Test of the estimated model. We verified whether a Fokker-Planck equation derived from the Langevin phase equation with the estimated parameters could capture the stochastic oscillatory behavior of the same neurons disturbed by periodic perturbations. The estimated model could predict the neural behavior, so we can say that the Langevin phase equation is an efficient model for oscillating neurons.

Is the Langevin phase equation an efficient model for oscillating neurons?

International Nuclear Information System (INIS)

Ota, Keisuke; Tsunoda, Takamasa; Aonishi, Toru; Omori, Toshiaki; Okada, Masato; Watanabe, Shigeo; Miyakawa, Hiroyoshi

2009-01-01

The Langevin phase model is an important canonical model for capturing coherent oscillations of neural populations. However, little attention has been given to verifying its applicability. In this paper, we demonstrate that the Langevin phase equation is an efficient model for neural oscillators by using the machine learning method in two steps: (a) Learning of the Langevin phase model. We estimated the parameters of the Langevin phase equation, i.e., a phase response curve and the intensity of white noise from physiological data measured in the hippocampal CA1 pyramidal neurons. (b) Test of the estimated model. We verified whether a Fokker-Planck equation derived from the Langevin phase equation with the estimated parameters could capture the stochastic oscillatory behavior of the same neurons disturbed by periodic perturbations. The estimated model could predict the neural behavior, so we can say that the Langevin phase equation is an efficient model for oscillating neurons.

Initial Self-Consistent 3D Electron-Cloud Simulations of the LHC Beam with the Code WARP+POSINST

International Nuclear Information System (INIS)

Vay, J; Furman, M A; Cohen, R H; Friedman, A; Grote, D P

2005-01-01

We present initial results for the self-consistent beam-cloud dynamics simulations for a sample LHC beam, using a newly developed set of modeling capability based on a merge [1] of the three-dimensional parallel Particle-In-Cell (PIC) accelerator code WARP [2] and the electron-cloud code POSINST [3]. Although the storage ring model we use as a test bed to contain the beam is much simpler and shorter than the LHC, its lattice elements are realistically modeled, as is the beam and the electron cloud dynamics. The simulated mechanisms for generation and absorption of the electrons at the walls are based on previously validated models available in POSINST [3, 4

Relations between the kinetic equation and the Langevin models in two-phase flow modelling

International Nuclear Information System (INIS)

Minier, J.P.; Pozorski, J.

1997-05-01

The purpose of this paper is to discuss PDF and stochastic models which are used in two-phase flow modelling. The aim of the present analysis is essentially to try to determine relations and consistency between different models. It is first recalled that different approaches actually correspond to PDF models written either in terms of the process trajectories or in terms of the PDF itself. The main difference lies in the choice of the independent variables which are retained. Two particular models are studied, the Kinetic Equation and the Langevin Equation model. The latter uses a Langevin equation to model the fluid velocities seen along particle trajectories. The Langevin model is more general since it contains an additional variable. It is shown that, in certain cases, this variable can be summed up exactly to retrieve the Kinetic Equation model as a marginal PDF. A joint fluid and solid particle PDF which includes the characteristics of both phases is proposed at the end of the paper. (author)

Numerical simulation of transmission coefficient using c-number Langevin equation

Science.gov (United States)

Barik, Debashis; Bag, Bidhan Chandra; Ray, Deb Shankar

2003-12-01

We numerically implement the reactive flux formalism on the basis of a recently proposed c-number Langevin equation [Barik et al., J. Chem. Phys. 119, 680 (2003); Banerjee et al., Phys. Rev. E 65, 021109 (2002)] to calculate transmission coefficient. The Kramers' turnover, the T2 enhancement of the rate at low temperatures and other related features of temporal behavior of the transmission coefficient over a range of temperature down to absolute zero, noise correlation, and friction are examined for a double well potential and compared with other known results. This simple method is based on canonical quantization and Wigner quasiclassical phase space function and takes care of quantum effects due to the system order by order.

Self-consistent gravitational self-force

International Nuclear Information System (INIS)

Pound, Adam

2010-01-01

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

Characterisation of amorphous silicon alloys by RBS/ERD with self consistent data analysis using simulated annealing

International Nuclear Information System (INIS)

Barradas, N.P.; Wendler, E.; Jeynes, C.; Summers, S.; Reehal, H.S.; Summers, S.

1999-01-01

Full text: Hydrogenated amorphous silicon films are deposited by CVD onto insulating (silica) substrates for the fabrication of solar cells. 1.5MeV 4 He ERD/RBS is applied to the films, and a self consistent depth profile of Si and H using the simulated annealing (SA) algorithm was obtained for each sample. The analytical procedure is described in detail, and the confidence limits of the profiles are obtained using the Markov Chain Monte Carlo method which is a natural extension of the SA algorithm. We show how the results are of great benefit to the growers

A multi-species exchange model for fully fluctuating polymer field theory simulations.

Science.gov (United States)

Düchs, Dominik; Delaney, Kris T; Fredrickson, Glenn H

2014-11-07

Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing composition fluctuations. The models commonly used can be grouped into two categories, namely, species models and exchange models. Species models involve integrations of functionals that explicitly depend on fields originating both from species density operators and their conjugate chemical potential fields. In contrast, exchange models retain only linear combinations of the chemical potential fields. In the two-component case, development of exchange models has been instrumental in enabling stable complex Langevin (CL) simulations of the full complex-valued theory. No comparable stable CL approach has yet been established for field theories of the species type. Here, we introduce an extension of the exchange model to an arbitrary number of components, namely, the multi-species exchange (MSE) model, which greatly expands the classes of soft material systems that can be accessed by the complex Langevin simulation technique. We demonstrate the stability and accuracy of the MSE-CL sampling approach using numerical simulations of triblock and tetrablock terpolymer melts, and tetrablock quaterpolymer melts. This method should enable studies of a wide range of fluctuation phenomena in multiblock/multi-species polymer blends and composites.

Self-consistent viscous heating of rapidly compressed turbulence

Science.gov (United States)

Campos, Alejandro; Morgan, Brandon

2017-11-01

Given turbulence subjected to infinitely rapid deformations, linear terms representing interactions between the mean flow and the turbulence dictate the evolution of the flow, whereas non-linear terms corresponding to turbulence-turbulence interactions are safely ignored. For rapidly deformed flows where the turbulence Reynolds number is not sufficiently large, viscous effects can't be neglected and tend to play a prominent role, as shown in the study of Davidovits & Fisch (2016). For such a case, the rapid increase of viscosity in a plasma-as compared to the weaker scaling of viscosity in a fluid-leads to the sudden viscous dissipation of turbulent kinetic energy. As shown in Davidovits & Fisch, increases in temperature caused by the direct compression of the plasma drive sufficiently large values of viscosity. We report on numerical simulations of turbulence where the increase in temperature is the result of both the direct compression (an inviscid mechanism) and the self-consistent viscous transfer of energy from the turbulent scales towards the thermal energy. A comparison between implicit large-eddy simulations against well-resolved direct numerical simulations is included to asses the effect of the numerical and subgrid-scale dissipation on the self-consistent viscous This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

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

International Nuclear Information System (INIS)

Chen, C.; Jameson, R.A.

1995-01-01

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

Quantitative verification of ab initio self-consistent laser theory.

Science.gov (United States)

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

2008-10-13

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

Self-consistent chaos in the beam-plasma instability

International Nuclear Information System (INIS)

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

1993-01-01

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

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

Science.gov (United States)

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

2009-01-01

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

Solving the generalized Langevin equation with the algebraically correlated noise

International Nuclear Information System (INIS)

Srokowski, T.; Ploszajczak, M.

1997-01-01

The Langevin equation with the memory kernel is solved. The stochastic force possesses algebraic correlations, proportional to 1/t. The velocity autocorrelation function and related quantities characterizing transport properties are calculated at the assumption that the system is in the thermal equilibrium. Stochastic trajectories are simulated numerically, using the kangaroo process as a noise generator. Results of this simulation resemble Levy walks with divergent moments of the velocity distribution. The motion of a Brownian particle is considered both without any external potential and in the harmonic oscillator field, in particular the escape from a potential well. The results are compared with memory-free calculations for the Brownian particle. (author)

Lorentz Covariance of Langevin Equation

International Nuclear Information System (INIS)

Koide, T.; Denicol, G.S.; Kodama, T.

2008-01-01

Relativistic covariance of a Langevin type equation is discussed. The requirement of Lorentz invariance generates an entanglement between the force and noise terms so that the noise itself should not be a covariant quantity. (author)

Self-Consistent simulations of High-Intensity Beams and E-Clouds with WARP POSINST

International Nuclear Information System (INIS)

Vay, J.-L.; Friendman, A.; Grote, D.P.

2006-01-01

We have developed a new, comprehensive set of simulation tools aimed at modeling the interaction of intense ion beams and electron clouds (e-clouds). The set contains the 3-D accelerator PIC codeWARP and the 2-D ''slice'' ecloud code POSINST, as well as a merger of the two, augmented by new modules for impact ionization and neutral gas generation. The new capability runs on workstations or parallel supercomputers and contains advanced features such as mesh refinement, disparate adaptive time stepping, and a new ''drift-Lorentz'' particle mover for tracking charged particles in magnetic fields using large time steps. It is being applied to the modeling of ion beams (1 MeV, 180 mA, K+) for heavy ion inertial fusion and warm dense matter studies, as they interact with electron clouds in the High-Current Experiment (HCX). In earlier papers, we described the capabilities and presented recent simulation results with detailed comparisons against the HCX experiment, as well as their application (in a different regime) to the modeling of e-clouds in the Large Hadron Collider (LHC). We concentrate here on the description of the implementation of the ''quasi-static'' mode of operation, for comparison with other codes, and introduce a new consideration on the estimate of computing time between the quasi-static and the fully self-consistent modes

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

Science.gov (United States)

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

2017-12-01

Context. Low-mass stars and extrasolar planets have ultra-cool atmospheres where a rich chemistry occurs and clouds form. The increasing amount of spectroscopic observations for extrasolar planets requires self-consistent model atmosphere simulations to consistently include the formation processes that determine cloud formation and their feedback onto the atmosphere. Aims: Our aim is to complement the MARCS model atmosphere suit with simulations applicable to low-mass stars and exoplanets in preparation of E-ELT, JWST, PLATO and other upcoming facilities. Methods: The MARCS code calculates stellar atmosphere models, providing self-consistent solutions of the radiative transfer and the atmospheric structure and chemistry. We combine MARCS with a kinetic model that describes cloud formation in ultra-cool atmospheres (seed formation, growth/evaporation, gravitational settling, convective mixing, element depletion). Results: We present a small grid of self-consistently calculated atmosphere models for Teff = 2000-3000 K with solar initial abundances and log (g) = 4.5. Cloud formation in stellar and sub-stellar atmospheres appears for Teff day-night energy transport and no temperature inversion.

Resonant behavior of the generalized Langevin system with tempered Mittag–Leffler memory kernel

Science.gov (United States)

Chen, Yao; Wang, Xudong; Deng, Weihua

2018-05-01

The generalized Langevin equation describes anomalous dynamics. Noise is not only the origin of uncertainty but also plays a positive role in helping to detect signals with information, termed stochastic resonance (SR). This paper analyzes the anomalous resonant behaviors of the generalized Langevin system with a multiplicative dichotomous noise and an internal tempered Mittag–Leffler noise. For a system with a fluctuating harmonic potential, we obtain the exact expressions of several types of SR such as the first moment, the amplitude and autocorrelation function for the output signal as well as the signal–noise ratio. We analyze the influence of the tempering parameter and memory exponent on the bona fide SR and the general SR. Moreover, it is detected that the critical memory exponent changes regularly with the increase of the tempering parameter. Almost all the theoretical results are validated by numerical simulations.

The Langevin and generalised Langevin approach to the dynamics of atomic, polymeric and colloidal systems

CERN Document Server

Snook, Ian

2007-01-01

The Langevin and Generalised Langevin Approach To The Dynamics Of Atomic, Polymeric And Colloidal Systems is concerned with the description of aspects of the theory and use of so-called random processes to describe the properties of atomic, polymeric and colloidal systems in terms of the dynamics of the particles in the system. It provides derivations of the basic equations, the development of numerical schemes to solve them on computers and gives illustrations of application to typical systems.Extensive appendices are given to enable the reader to carry out computations to illustrate many of the points made in the main body of the book.* Starts from fundamental equations* Gives up-to-date illustration of the application of these techniques to typical systems of interest* Contains extensive appendices including derivations, equations to be used in practice and elementary computer codes

Generalized Langevin equation: An efficient approach to nonequilibrium molecular dynamics of open systems

Science.gov (United States)

Stella, L.; Lorenz, C. D.; Kantorovich, L.

2014-04-01

The generalized Langevin equation (GLE) has been recently suggested to simulate the time evolution of classical solid and molecular systems when considering general nonequilibrium processes. In this approach, a part of the whole system (an open system), which interacts and exchanges energy with its dissipative environment, is studied. Because the GLE is derived by projecting out exactly the harmonic environment, the coupling to it is realistic, while the equations of motion are non-Markovian. Although the GLE formalism has already found promising applications, e.g., in nanotribology and as a powerful thermostat for equilibration in classical molecular dynamics simulations, efficient algorithms to solve the GLE for realistic memory kernels are highly nontrivial, especially if the memory kernels decay nonexponentially. This is due to the fact that one has to generate a colored noise and take account of the memory effects in a consistent manner. In this paper, we present a simple, yet efficient, algorithm for solving the GLE for practical memory kernels and we demonstrate its capability for the exactly solvable case of a harmonic oscillator coupled to a Debye bath.

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

Science.gov (United States)

Ma, Manman; Xu, Zhenli

2014-12-28

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-12-28

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

Long-range correlations in Boltzmann-Langevin model

International Nuclear Information System (INIS)

Ayik, S.

1994-01-01

The average phase-space density described by the Boltzmann-Langevin model can largely deviate from the one provided by the Boltzmann-Uhling-Uhlenbeck model, due to the non-linear evolution of density fluctuations. This aspect is investigated for long-wavelength, small density fluctuations in the framework of a memory incorporated Boltzmann-Langevin model. It is shown that the correlations associated with density fluctuations yield a collision term describing coupling between the collective vibrations and the single-particle degrees of freedom, which may play an important role in damping of collective motion in both the stable and unstable regions. (orig.)

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

Science.gov (United States)

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

2008-10-09

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

Quasi-Particle Self-Consistent GW for Molecules.

Science.gov (United States)

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

2016-06-14

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

On the Langevin equation for stochastic quantization of gravity

International Nuclear Information System (INIS)

Nakazawa, Naohito.

1989-10-01

We study the Langevin equation for stochastic quantization of gravity. By introducing two independent variables with a second-class constraint for the gravitational field, we formulate a pair of the Langevin equations for gravity which couples with white noises. After eliminating the multiplier field for the second-class constraint, we show that the equations leads to stochastic quantization of gravity including an unique superspace metric. (author)

Fourier-accelerated Langevin simulation of the frustrated XY model and simulation of the spinless and spin one-half Hubbard model

International Nuclear Information System (INIS)

Scheinine, A.L.

1992-01-01

The frustrated XY model was studied on a lattice, primarily to test Fourier transform acceleration technique for a phase transition having more field structure than just spinwaves and vortices. Also, the spinless Hubbard model without hopping was simulated using continuous variables for the auxiliary field that mediates coupling between fermions. Finally, spin one-half Hubbard model was studied with a technique that sampled the fermion occupation configurations. The frustrated two-dimensional XY model was simulated using the Langevin equation with Fourier transform acceleration. Speedup due to Fourier acceleration was measured for frustration one-half at the transition temperature. The unfrustrated XY model was also studied. For the frustrated case, only long-distance spin correlation and the autocorrelation of the spin showed significant speedup. The frustrated case has Ising-like domains. It was found that Fourier acceleration speeds the evolution of spinwaves but has negligible effect on the Ising-like domains. In the Hubbard model, fermion determinant weight factor in the partition function changes sign, causing large statistical fluctuations of observables. A technique was found for sampling configuration space using continuous auxiliary fields, despite energy barriers where the fermion determinant changes sign. For two-dimensional spinless Hubbard model with no hopping, an exact solution was found for a 4 x 4 lattice; which could be compared to numerical simulations. The sign problem remained, and was found to be related to the sign problem encountered when a discrete variable is used for the auxiliary field. For spin one-half Hubbard model, a Monte Carlo simulation was done in which the fermion occupation configurations were varied. Rather than integrate-out the fermions and make a numerical estimate of the sum over the auxiliary field, the auxiliary field was integrated-out and a numerical estimate was made of the sum over fermion configurations

The Boltzmann-Langevin Equation derived from the real-time path formalism

International Nuclear Information System (INIS)

Suraud, E.; Reinhard, P.G.

1991-01-01

We derive the Boltzmann-Langevin equation using Green's functions techniques in the real-time path formalism. We start from the Martin-Schwinger hierarchy and close it approximately at the two-body level. A careful discussion of the initial conditions for the free two-body Green's function provides the flexibility to recover the discarded correlations as fluctuations leading to the Langevin force. The derivation is generalized to the T-matrix approach which allows to prove that one can use the same effective interaction in the mean-field as well as in the collision term and Langevin force

Self-consistent radial sheath

International Nuclear Information System (INIS)

Hazeltine, R.D.

1988-12-01

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

Translationally invariant self-consistent field theories

International Nuclear Information System (INIS)

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

1977-01-01

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

Self-consistency in Capital Markets

Science.gov (United States)

Benbrahim, Hamid

2013-03-01

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

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

Science.gov (United States)

Kutepov, A L

2015-08-12

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

Quasiparticle self-consistent GW method: a short summary

International Nuclear Information System (INIS)

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

2007-01-01

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

Impressions from a visit by the ASN of the Laue Langevin Institute research reactor in Grenoble

International Nuclear Information System (INIS)

Nifenecker, H.

2011-01-01

After having recalled some specific characteristics of the Laue Langevin Institute research reactor (fuel type, cooling system, power, fuel management, fuel storage pool), the author reports the examination of the emergency procedures and of the reactor maintenance. He describes two exercises which respectively simulated the occurrence of an earthquake and that of a flooding due to a dam breaching

Fractional Brownian motion and motion governed by the fractional Langevin equation in confined geometries.

Science.gov (United States)

Jeon, Jae-Hyung; Metzler, Ralf

2010-02-01

Motivated by subdiffusive motion of biomolecules observed in living cells, we study the stochastic properties of a non-Brownian particle whose motion is governed by either fractional Brownian motion or the fractional Langevin equation and restricted to a finite domain. We investigate by analytic calculations and simulations how time-averaged observables (e.g., the time-averaged mean-squared displacement and displacement correlation) are affected by spatial confinement and dimensionality. In particular, we study the degree of weak ergodicity breaking and scatter between different single trajectories for this confined motion in the subdiffusive domain. The general trend is that deviations from ergodicity are decreased with decreasing size of the movement volume and with increasing dimensionality. We define the displacement correlation function and find that this quantity shows distinct features for fractional Brownian motion, fractional Langevin equation, and continuous time subdiffusion, such that it appears an efficient measure to distinguish these different processes based on single-particle trajectory data.

Study of fission dynamics with the three-dimensional Langevin equations

Energy Technology Data Exchange (ETDEWEB)

Eslamizadeh, H. [Persian Gulf University, Department of Physics, Bushehr (Iran, Islamic Republic of)

2011-11-15

The dynamics of fission has been studied by solving one- and three-dimensional Langevin equations with dissipation generated through the chaos weighted wall and window friction formula. The average prescission neutron multiplicities, fission probabilities and the mean fission times have been calculated in a broad range of the excitation energy for compound nuclei {sup 210}Po and {sup 224}Th formed in the fusion-fission reactions {sup 4}He+{sup 206}Pb, {sup 16}O+{sup 208}Pb and results compared with the experimental data. The analysis of the results shows that the average prescission neutron multiplicities, fission probabilities and the mean fission times calculated by one- and three-dimensional Langevin equations are different from each other, and also the results obtained based on three-dimensional Langevin equations are in better agreement with the experimental data. (orig.)

Fast stochastic simulation of biochemical reaction systems by alternative formulations of the chemical Langevin equation

KAUST Repository

Mélykúti, Bence

2010-01-01

The Chemical Langevin Equation (CLE), which is a stochastic differential equation driven by a multidimensional Wiener process, acts as a bridge between the discrete stochastic simulation algorithm and the deterministic reaction rate equation when simulating (bio)chemical kinetics. The CLE model is valid in the regime where molecular populations are abundant enough to assume their concentrations change continuously, but stochastic fluctuations still play a major role. The contribution of this work is that we observe and explore that the CLE is not a single equation, but a parametric family of equations, all of which give the same finite-dimensional distribution of the variables. On the theoretical side, we prove that as many Wiener processes are sufficient to formulate the CLE as there are independent variables in the equation, which is just the rank of the stoichiometric matrix. On the practical side, we show that in the case where there are m1 pairs of reversible reactions and m2 irreversible reactions there is another, simple formulation of the CLE with only m1 + m2 Wiener processes, whereas the standard approach uses 2 m1 + m2. We demonstrate that there are considerable computational savings when using this latter formulation. Such transformations of the CLE do not cause a loss of accuracy and are therefore distinct from model reduction techniques. We illustrate our findings by considering alternative formulations of the CLE for a human ether a-go-go related gene ion channel model and the Goldbeter-Koshland switch. © 2010 American Institute of Physics.

Self-consistent areas law in QCD

International Nuclear Information System (INIS)

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

1980-01-01

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

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

Science.gov (United States)

MORSE, STANLEY J.; GERGEN, KENNETH J.

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

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

Science.gov (United States)

Böttger, B.; Eiken, J.; Apel, M.

2009-10-01

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

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

International Nuclear Information System (INIS)

Boettger, B.; Eiken, J.; Apel, M.

2009-01-01

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

Self-consistent modeling of electron cyclotron resonance ion sources

International Nuclear Information System (INIS)

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

2004-01-01

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

Self-consistent modeling of electron cyclotron resonance ion sources

Science.gov (United States)

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

2004-05-01

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

Langevin theory of anomalous Brownian motion made simple

International Nuclear Information System (INIS)

Tothova, Jana; Vasziova, Gabriela; Lisy, VladimIr; Glod, Lukas

2011-01-01

During the century from the publication of the work by Einstein (1905 Ann. Phys. 17 549) Brownian motion has become an important paradigm in many fields of modern science. An essential impulse for the development of Brownian motion theory was given by the work of Langevin (1908 C. R. Acad. Sci., Paris 146 530), in which he proposed an 'infinitely more simple' description of Brownian motion than that by Einstein. The original Langevin approach has however strong limitations, which were rigorously stated after the creation of the hydrodynamic theory of Brownian motion (1945). Hydrodynamic Brownian motion is a special case of 'anomalous Brownian motion', now intensively studied both theoretically and in experiments. We show how some general properties of anomalous Brownian motion can be easily derived using an effective method that allows one to convert the stochastic generalized Langevin equation into a deterministic Volterra-type integro-differential equation for the mean square displacement of the particle. Within the Gibbs statistics, the method is applicable to linear equations of motion with any kind of memory during the evolution of the system. We apply it to memoryless Brownian motion in a harmonic potential well and to Brownian motion in fluids, taking into account the effects of hydrodynamic memory. Exploring the mathematical analogy between Brownian motion and electric circuits, which are at nanoscales also described by the generalized Langevin equation, we calculate the fluctuations of charge and current in RLC circuits that are in contact with the thermal bath. Due to the simplicity of our approach it could be incorporated into graduate courses of statistical physics. Once the method is established, it allows bringing to the attention of students and effectively solving a number of attractive problems related to Brownian motion.

Elastic constants of the hard disc system in the self-consistent free volume approximation

International Nuclear Information System (INIS)

Wojciechowski, K.W.

1990-09-01

Elastic moduli of the two dimensional hard disc crystal are determined exactly within the Kirkwood self-consistent free volume approximation and compared with the Monte Carlo simulation results. (author). 22 refs, 1 fig., 1 tab

Generalised and Fractional Langevin Equations-Implications for Energy Balance Models

Science.gov (United States)

Watkins, N. W.; Chapman, S. C.; Chechkin, A.; Ford, I.; Klages, R.; Stainforth, D. A.

2017-12-01

Energy Balance Models (EBMs) have a long heritage in climate science, including their use in modelling anomalies in global mean temperature. Many types of EBM have now been studied, and this presentation concerns the stochastic EBMs, which allow direct treatment of climate fluctuations and noise. Some recent stochastic EBMs (e.g. [1]) map on to Langevin's original form of his equation, with temperature anomaly replacing velocity, and other corresponding replacements being made. Considerable sophistication has now been reached in the application of multivariate stochastic Langevin modelling in many areas of climate. Our work is complementary in intent and investigates the Mori-Kubo "Generalised Langevin Equation" (GLE) which incorporates non-Markovian noise and response in a univariate framework, as a tool for modelling GMT [2]. We show how, if it is present, long memory simplifies the GLE to a fractional Langevin equation (FLE). Evidence for long range memory in global temperature, and the success of fractional Gaussian noise in its prediction [5] has already motivated investigation of a power law response model [3,4,5]. We go beyond this work to ask whether an EBM of FLE-type exists, and what its solutions would be. [l] Padilla et al, J. Climate (2011); [2] Watkins, GRL (2013); [3] Rypdal, JGR (2012); [4] Rypdal and Rypdal, J. Climate (2014); [5] Lovejoy et al, ESDD (2015).

Self-consistent modeling of amorphous silicon devices

International Nuclear Information System (INIS)

Hack, M.

1987-01-01

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

Schrödinger–Langevin equation with quantum trajectories for photodissociation dynamics

Energy Technology Data Exchange (ETDEWEB)

Chou, Chia-Chun, E-mail: ccchou@mx.nthu.edu.tw

2017-02-15

The Schrödinger–Langevin equation is integrated to study the wave packet dynamics of quantum systems subject to frictional effects by propagating an ensemble of quantum trajectories. The equations of motion for the complex action and quantum trajectories are derived from the Schrödinger–Langevin equation. The moving least squares approach is used to evaluate the spatial derivatives of the complex action required for the integration of the equations of motion. Computational results are presented and analyzed for the evolution of a free Gaussian wave packet, a two-dimensional barrier model, and the photodissociation dynamics of NOCl. The absorption spectrum of NOCl obtained from the Schrödinger–Langevin equation displays a redshift when frictional effects increase. This computational result agrees qualitatively with the experimental results in the solution-phase photochemistry of NOCl.

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

International Nuclear Information System (INIS)

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

2004-01-01

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

PDF models and synthetic model for the wind speed fluctuations based on the resolution of Langevin equation

International Nuclear Information System (INIS)

Calif, Rudy

2012-01-01

Highlights: ► Probability Density Functions are proposed to fit the wind speed fluctuations distributions for three representative classes. ► Stochastic simulations are performed using a Langevin equation for each class. ► The properties of simulated and measured wind speed sequences are close. -- Abstract: Wind energy production is very sensitive to turbulent wind speed. Thus rapid variation of wind speed due to changes in the local meteorological conditions can lead to electrical power variations of the order of the nominal power output, in particular when wind power variations on very short time scales, range at few seconds to 1 h, are considered. In small grid as they exist on islands (Guadeloupean Archipelago: French West Indies) such fluctuations can cause instabilities in case of intermediate power shortages. The developed analysis in reveals three main classes of time series for the wind speed fluctuations. In this work, Probability Density Functions (PDFs) are proposed to fit the wind speed fluctuations distributions in each class. After, to simulate wind speed fluctuations sequences, we use a stochastic differential equation, the Langevin equation considering Gaussian turbulence PDF (class I), Gram–Charlier PDF (class II) and a mixture of gaussian PDF (class III). The statistical and dynamical properties of simulated wind sequences are close to those of measured wind sequences, for each class.

A self-consistent upward leader propagation model

International Nuclear Information System (INIS)

Becerra, Marley; Cooray, Vernon

2006-01-01

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

Exactly solvable nonequilibrium Langevin relaxation of a trapped nanoparticle

International Nuclear Information System (INIS)

Salazar, Domingos S P; Lira, Sérgio A

2016-01-01

In this work, we study the nonequilibrium statistical properties of the relaxation dynamics of a nanoparticle trapped in a harmonic potential. We report an exact time-dependent analytical solution to the Langevin dynamics that arises from the stochastic differential equation of our system’s energy in the underdamped regime. By utilizing this stochastic thermodynamics approach, we are able to completely describe the heat exchange process between the nanoparticle and the surrounding environment. As an important consequence of our results, we observe the validity of the heat exchange fluctuation theorem in our setup, which holds for systems arbitrarily far from equilibrium conditions. By extending our results for the case of N noninterating nanoparticles, we perform analytical asymptotic limits and direct numerical simulations that corroborate our analytical predictions. (paper)

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

Science.gov (United States)

Ceriotti, Michele; Manolopoulos, David E.; Parrinello, Michele

2011-02-01

The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasiharmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.

Accelerating the convergence of path integral dynamics with a generalized Langevin equation.

Science.gov (United States)

Ceriotti, Michele; Manolopoulos, David E; Parrinello, Michele

2011-02-28

The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computational overhead involved. It has recently been shown that zero-point energy effects can be included comparatively cheaply in simulations of harmonic and quasiharmonic systems by augmenting classical molecular dynamics with a generalized Langevin equation (GLE). Here we describe how a similar approach can be used to accelerate the convergence of path integral (PI) molecular dynamics to the exact quantum mechanical result in more strongly anharmonic systems exhibiting both zero point energy and tunnelling effects. The resulting PI-GLE method is illustrated with applications to a double-well tunnelling problem and to liquid water.

On the interpretations of Langevin stochastic equation in different coordinate systems

International Nuclear Information System (INIS)

Martinez, E.; Lopez-Diaz, L.; Torres, L.; Alejos, O.

2004-01-01

The stochastic Langevin Landau-Lifshitz equation is usually utilized in micromagnetics formalism to account for thermal effects. Commonly, two different interpretations of the stochastic integrals can be made: Ito and Stratonovich. In this work, the Langevin-Landau-Lifshitz (LLL) equation is written in both Cartesian and Spherical coordinates. If Spherical coordinates are employed, the noise is additive, and therefore, Ito and Stratonovich solutions are equal. This is not the case when (LLL) equation is written in Cartesian coordinates. In this case, the Langevin equation must be interpreted in the Stratonovich sense in order to reproduce correct statistical results. Nevertheless, the statistics of the numerical results obtained from Euler-Ito and Euler-Stratonovich schemes are equivalent due to the additional numerical constraint imposed in Cartesian system after each time step, which itself assures that the magnitude of the magnetization is preserved

First results of the EXILL and FATIMA campaign at the Institut Laue Langevin

Energy Technology Data Exchange (ETDEWEB)

Jolie, Jan; Regis, Jean-Marc; Saed-Samii, Nima; Warr, Nigel [IKP, Universitaet zu Koeln, Zuelpicher Str. 77, 50937 Koeln (Germany); Wilmsen, Dennis [IKP, Universitaet zu Koeln, Zuelpicher Str. 77, 50937 Koeln (Germany); GANIL, BP 55027 (France); France, Gilles de; Clement, Emmanuel [GANIL, BP 55027 (France); Blanc, Aurelien; Jentschel, Michael; Koester, Uli; Mutti, Paolo; Soldner, Thorsten [ILL, 71 Av. des Martyrs, 38042 Grenoble (France); Simpson, Gary [University of Western Scotland, Paisley, PA1 2BE (United Kingdom); UIrban, Waldek [Faculty of Physics, University of Warsaw, 02-093 Warsaw (Poland); Bruce, Alison; Lalskovski, Stefan [SCEM, University of Brighton, Brighton BN2 4GJ (United Kingdom); Fraile, Luis [Grupo de Fisica Nuclear, Universidad Complutese, 28040 Madrid (Spain); Kroell, Thorsten [Institut fuer Kernphysik, TU Darmstadt, Darmstadt (Germany); Podolyak, Zsolt; Regan, Patrick [Dept. of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Korten, Wolfram [CEA, Centre de Saclay, IRFU, 91191 Gif-sur-Yvette (France); Ur, Calin; Marginean, Nicu [Horia Hulubei NIPNE, 77125 Bucharest (Romania)

2015-07-01

At the PF1B cold neutron beam line at the Institut Laue Langevin the EXILL and FATIMA array consisting of 8 EXOGAM clover Ge detectors and 16 LaBr3(Ce) scintillators was used for the measurement of lifetimes using the generalised centroid difference method. The studied nuclei were formed by the (n,γ) and (n,fission) reactions. We report on the set-up and present first results on {sup 90}Zr and {sup 196}Pt.

Self-consistent model of confinement

International Nuclear Information System (INIS)

Swift, A.R.

1988-01-01

A model of the large-spatial-distance, zero--three-momentum, limit of QCD is developed from the hypothesis that there is an infrared singularity. Single quarks and gluons do not propagate because they have infinite energy after renormalization. The Hamiltonian formulation of the path integral is used to quantize QCD with physical, nonpropagating fields. Perturbation theory in the infrared limit is simplified by the absence of self-energy insertions and by the suppression of large classes of diagrams due to vanishing propagators. Remaining terms in the perturbation series are resummed to produce a set of nonlinear, renormalizable integral equations which fix both the confining interaction and the physical propagators. Solutions demonstrate the self-consistency of the concepts of an infrared singularity and nonpropagating fields. The Wilson loop is calculated to provide a general proof of confinement. Bethe-Salpeter equations for quark-antiquark pairs and for two gluons have finite-energy solutions in the color-singlet channel. The choice of gauge is addressed in detail. Large classes of corrections to the model are discussed and shown to support self-consistency

Langevin- Science and vigilance

International Nuclear Information System (INIS)

Bensaude-Vincent, B.

1987-01-01

Paul Langevin personifies the figure of popular scientist, buried in the Pantheon, because he was in all great fights: to diffuse knowledge, for improvement and democratization of teaching, for justice and peace. Great theoretician of physics, comparable to Einstein whom he rejoined the approach, he was a fertile discoverer, author, in particular, of a proceeding to detect submarines. He fought politically, regardless of his career, in the ranges of pacifists and opponents of fascism. This book reveals, in his warm diversity, a badly known personality, in spite of the legend in his lifetime. (N.C.)

Coupled Dyson-Schwinger equations and effects of self-consistency

International Nuclear Information System (INIS)

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

2001-01-01

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

Optimization of nanowire DNA sensor sensitivity using self-consistent simulation

KAUST Repository

Baumgartner, S; Vasicek, M; Bulyha, A; Heitzinger, C

2011-01-01

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.

Optimization of nanowire DNA sensor sensitivity using self-consistent simulation

KAUST Repository

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.

Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling

Science.gov (United States)

Tamm, A.; Caro, M.; Caro, A.; Samolyuk, G.; Klintenberg, M.; Correa, A. A.

2018-05-01

Stochastic Langevin dynamics has been traditionally used as a tool to describe nonequilibrium processes. When utilized in systems with collective modes, traditional Langevin dynamics relaxes all modes indiscriminately, regardless of their wavelength. We propose a generalization of Langevin dynamics that can capture a differential coupling between collective modes and the bath, by introducing spatial correlations in the random forces. This allows modeling the electronic subsystem in a metal as a generalized Langevin bath endowed with a concept of locality, greatly improving the capabilities of the two-temperature model. The specific form proposed here for the spatial correlations produces a physical wave-vector and polarization dependency of the relaxation produced by the electron-phonon coupling in a solid. We show that the resulting model can be used for describing the path to equilibration of ions and electrons and also as a thermostat to sample the equilibrium canonical ensemble. By extension, the family of models presented here can be applied in general to any dense system, solids, alloys, and dense plasmas. As an example, we apply the model to study the nonequilibrium dynamics of an electron-ion two-temperature Ni crystal.

Crossover from equilibration to aging: Nonequilibrium theory versus simulations.

Science.gov (United States)

Mendoza-Méndez, P; Lázaro-Lázaro, E; Sánchez-Díaz, L E; Ramírez-González, P E; Pérez-Ángel, G; Medina-Noyola, M

2017-08-01

Understanding glasses and the glass transition requires comprehending the nature of the crossover from the ergodic (or equilibrium) regime, in which the stationary properties of the system have no history dependence, to the mysterious glass transition region, where the measured properties are nonstationary and depend on the protocol of preparation. In this work we use nonequilibrium molecular dynamics simulations to test the main features of the crossover predicted by the molecular version of the recently developed multicomponent nonequilibrium self-consistent generalized Langevin equation theory. According to this theory, the glass transition involves the abrupt passage from the ordinary pattern of full equilibration to the aging scenario characteristic of glass-forming liquids. The same theory explains that this abrupt transition will always be observed as a blurred crossover due to the unavoidable finiteness of the time window of any experimental observation. We find that within their finite waiting-time window, the simulations confirm the general trends predicted by the theory.

Self-consistent Analysis of Three-dimensional Uniformly Charged Ellipsoid with Zero Emittance

International Nuclear Information System (INIS)

Batygin, Yuri K.

2001-01-01

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

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

International Nuclear Information System (INIS)

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

2003-01-01

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

Self-consistency corrections in effective-interaction calculations

International Nuclear Information System (INIS)

Starkand, Y.; Kirson, M.W.

1975-01-01

Large-matrix extended-shell-model calculations are used to compute self-consistency corrections to the effective interaction and to the linked-cluster effective interaction. The corrections are found to be numerically significant and to affect the rate of convergence of the corresponding perturbation series. The influence of various partial corrections is tested. It is concluded that self-consistency is an important effect in determining the effective interaction and improving the rate of convergence. (author)

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

International Nuclear Information System (INIS)

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

1990-01-01

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

Self-consistent approximations beyond the CPA: Part II

International Nuclear Information System (INIS)

Kaplan, T.; Gray, L.J.

1982-01-01

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

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

Science.gov (United States)

Sano, Nobuyuki

2011-03-01

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

Self-consistent calculation of atomic structure for mixture

International Nuclear Information System (INIS)

Meng Xujun; Bai Yun; Sun Yongsheng; Zhang Jinglin; Zong Xiaoping

2000-01-01

Based on relativistic Hartree-Fock-Slater self-consistent average atomic model, atomic structure for mixture is studied by summing up component volumes in mixture. Algorithmic procedure for solving both the group of Thomas-Fermi equations and the self-consistent atomic structure is presented in detail, and, some numerical results are discussed

Asymmetrically extremely dilute neural networks with Langevin dynamics and unconventional results

International Nuclear Information System (INIS)

Hatchett, J P L; Coolen, A C C

2004-01-01

We study graded response attractor neural networks with asymmetrically extremely dilute interactions and Langevin dynamics. We solve our model in the thermodynamic limit using generating functional analysis, and find (in contrast to the binary neurons case) that even in statics, for T > 0 or large α, one cannot eliminate the non-persistent order parameters, atypically for recurrent neural network models. The macroscopic dynamics is driven by the (non-trivial) joint distribution of neurons and fields, rather than just the (Gaussian) field distribution. We calculate phase transition lines and find, as may be expected for this asymmetric model, that there is no spin-glass phase, only recall and paramagnetic phases. We present simulation results in support of our theory

Langevin description of fission fragment charge distribution from excited nuclei

CERN Document Server

Karpov, A V

2002-01-01

A stochastic approach to fission dynamics based on a set of three-dimensional Langevin equations was applied to calculate fission-fragment charge distribution of compound nucleus sup 2 sup 3 sup 6 U. The following collective coordinates have been chosen - elongation coordinate, neck-thickness coordinate, and charge-asymmetry coordinate. The friction coefficient of charge mode has been calculated in the framework of one-body and two-body dissipation mechanisms. Analysis of the results has shown that Langevin approach is appropriate for investigation of isobaric distribution. Moreover, the dependences of the variance of the charge distribution on excitation energy and on the two-body viscosity coefficient has been studied

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

International Nuclear Information System (INIS)

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

2010-01-01

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

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

Science.gov (United States)

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

2011-04-14

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

Heat dissipation and information flow for delayed bistable Langevin systems near coherence resonance.

Science.gov (United States)

Xiao, Tiejun

2016-11-01

In this paper, stochastic thermodynamics of delayed bistable Langevin systems near coherence resonance is discussed. We calculate the heat dissipation rate and the information flow of a delayed bistable Langevin system under various noise intensities. Both the heat dissipation rate and the information flow are found to be bell-shaped functions of the noise intensity, which implies that coherence resonance manifests itself in the thermodynamic properties.

Self-consistent modelling of resonant tunnelling structures

DEFF Research Database (Denmark)

Fiig, T.; Jauho, A.P.

1992-01-01

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

A self-consistent spin-diffusion model for micromagnetics

KAUST Repository

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

2016-01-01

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

A self-consistent spin-diffusion model for micromagnetics

KAUST Repository

Abert, Claas

2016-12-17

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

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

Science.gov (United States)

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

2001-04-01

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

Self-consistent normal ordering of gauge field theories

International Nuclear Information System (INIS)

Ruehl, W.

1987-01-01

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

Applications of Boltzmann Langevin equation to nuclear collisions

International Nuclear Information System (INIS)

Suraud, E.; Belkacem, M.; Stryjewski, J.; Ayik, S.

1991-01-01

An approximate method for obtaining numerical solutions of the Boltzmann-Langevin equation is proposed. The method is applied to calculate the time evolution of the mean value and dispersion of the quadrupole and octupole moments of the momentum distribution in nucleus-nucleus collisions, and some consequences are discussed

Self-consistent kinetic simulations of lower hybrid drift instability resulting in electron current driven by fusion products in tokamak plasmas

International Nuclear Information System (INIS)

Cook, J W S; Chapman, S C; Dendy, R O; Brady, C S

2011-01-01

We present particle-in-cell (PIC) simulations of minority energetic protons in deuterium plasmas, which demonstrate a collective instability responsible for emission near the lower hybrid frequency and its harmonics. The simulations capture the lower hybrid drift instability in a parameter regime motivated by tokamak fusion plasma conditions, and show further that the excited electromagnetic fields collectively and collisionlessly couple free energy from the protons to directed electron motion. This results in an asymmetric tail antiparallel to the magnetic field. We focus on obliquely propagating modes excited by energetic ions, whose ring-beam distribution is motivated by population inversions related to ion cyclotron emission, in a background plasma with a temperature similar to that of the core of a large tokamak plasma. A fully self-consistent electromagnetic relativistic PIC code representing all vector field quantities and particle velocities in three dimensions as functions of a single spatial dimension is used to model this situation, by evolving the initial antiparallel travelling ring-beam distribution of 3 MeV protons in a background 10 keV Maxwellian deuterium plasma with realistic ion-electron mass ratio. These simulations provide a proof-of-principle for a key plasma physics process that may be exploited in future alpha channelling scenarios for magnetically confined burning plasmas.

Parquet equations for numerical self-consistent-field theory

International Nuclear Information System (INIS)

Bickers, N.E.

1991-01-01

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

Liking for Evaluators: Consistency and Self-Esteem Theories

Science.gov (United States)

Regan, Judith Weiner

1976-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-08-01

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

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

Science.gov (United States)

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

2017-08-01

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

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

Science.gov (United States)

Candy, Adam S.; Pietrzak, Julie D.

2018-01-01

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

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

Directory of Open Access Journals (Sweden)

Jürgen Geiser

2011-01-01

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

First results of the (n,gamma) EXILL campaigns at the Institut Laue Langevin

Energy Technology Data Exchange (ETDEWEB)

Jolie, Jan; Regis, Jean-Marc; Wilmsen, Dennis; Ahmed, Samer; Pfeiffer, Michael; Saed Samii, Nima; Warr, Nigel [Institut fuer Kernphysik, Universitaet zu Koeln, Zuelpicher Str 77, 50937 Koeln (Germany); Thirolf, Peter; Habs, Dieter [Fakultaet fuer Physik, Ludwig Maximilian Universitaet, 85748 Garching (Germany); Collaboration: EXILL Collaboration; FATIMA Collaboration

2014-07-01

At the PF1B cold neutron beam line at the Institut Laue Langevin the EXILL array consisting of EXOGAM, GASP and LOHENGRIN detectors was used to perform (n,γ) measurements under very high coincidence rates. About ten different reactions were then measured in autumn 2012. In spring 2013 the EXOGAM array was combined with 16 LaBr{sub 3}(Ce) scintillators in the FATIMA rate at EXILL campaign for the measurement of lifetimes using the generalised centroid difference method. We report on the properties of both set-ups and present first results on Pt isotopes from both campaigns.

A self-consistent mean field theory for diffusion in alloys

International Nuclear Information System (INIS)

Nastar, M.; Barbe, V.

2007-01-01

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

Stochastic TDHF and the Boltzman-Langevin equation

International Nuclear Information System (INIS)

Suraud, E.; Reinhard, P.G.

1991-01-01

Outgoing from a time-dependent theory of correlations, we present a stochastic differential equation for the propagation of ensembles of Slater determinants, called Stochastic Time-Dependent Hartree-Fock (Stochastic TDHF). These ensembles are allowed to develop large fluctuations in the Hartree-Fock mean fields. An alternative stochastic differential equation, the Boltzmann-Langevin equation, can be derived from Stochastic TDHF by averaging over subensembles with small fluctuations

Nuclear fission with a Langevin equation

International Nuclear Information System (INIS)

Boilley, D.; Suraud, E.; Abe, Yasuhisa

1992-01-01

A microscopically derived Langevin equation is applied to thermally induced nuclear fission. An important memory effect is pointed out and discussed. A strong friction coefficient, estimated from microscopic quantities, tends to decrease the stationary limit of the fission rate and to increase the transient time. The calculations are performed with a collective mass depending on the collective variable and with a constant mass. Fission rates calculated at different temperatures are shown and compared with previous available results. (author) 23 refs.; 7 figs

Langevin dynamics for vector variables driven by multiplicative white noise: A functional formalism

Science.gov (United States)

Moreno, Miguel Vera; Arenas, Zochil González; Barci, Daniel G.

2015-04-01

We discuss general multidimensional stochastic processes driven by a system of Langevin equations with multiplicative white noise. In particular, we address the problem of how time reversal diffusion processes are affected by the variety of conventions available to deal with stochastic integrals. We present a functional formalism to build up the generating functional of correlation functions without any type of discretization of the Langevin equations at any intermediate step. The generating functional is characterized by a functional integration over two sets of commuting variables, as well as Grassmann variables. In this representation, time reversal transformation became a linear transformation in the extended variables, simplifying in this way the complexity introduced by the mixture of prescriptions and the associated calculus rules. The stochastic calculus is codified in our formalism in the structure of the Grassmann algebra. We study some examples such as higher order derivative Langevin equations and the functional representation of the micromagnetic stochastic Landau-Lifshitz-Gilbert equation.

A Langevin model for fluctuating contact angle behaviour parametrised using molecular dynamics.

Science.gov (United States)

Smith, E R; Müller, E A; Craster, R V; Matar, O K

2016-12-06

Molecular dynamics simulations are employed to develop a theoretical model to predict the fluid-solid contact angle as a function of wall-sliding speed incorporating thermal fluctuations. A liquid bridge between counter-sliding walls is studied, with liquid-vapour interface-tracking, to explore the impact of wall-sliding speed on contact angle. The behaviour of the macroscopic contact angle varies linearly over a range of capillary numbers beyond which the liquid bridge pinches off, a behaviour supported by experimental results. Nonetheless, the liquid bridge provides an ideal test case to study molecular scale thermal fluctuations, which are shown to be well described by Gaussian distributions. A Langevin model for contact angle is parametrised to incorporate the mean, fluctuation and auto-correlations over a range of sliding speeds and temperatures. The resulting equations can be used as a proxy for the fully-detailed molecular dynamics simulation allowing them to be integrated within a continuum-scale solver.

Superstatistical generalised Langevin equation: non-Gaussian viscoelastic anomalous diffusion

Science.gov (United States)

Ślęzak, Jakub; Metzler, Ralf; Magdziarz, Marcin

2018-02-01

Recent advances in single particle tracking and supercomputing techniques demonstrate the emergence of normal or anomalous, viscoelastic diffusion in conjunction with non-Gaussian distributions in soft, biological, and active matter systems. We here formulate a stochastic model based on a generalised Langevin equation in which non-Gaussian shapes of the probability density function and normal or anomalous diffusion have a common origin, namely a random parametrisation of the stochastic force. We perform a detailed analysis demonstrating how various types of parameter distributions for the memory kernel result in exponential, power law, or power-log law tails of the memory functions. The studied system is also shown to exhibit a further unusual property: the velocity has a Gaussian one point probability density but non-Gaussian joint distributions. This behaviour is reflected in the relaxation from a Gaussian to a non-Gaussian distribution observed for the position variable. We show that our theoretical results are in excellent agreement with stochastic simulations.

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

NARCIS (Netherlands)

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

2010-01-01

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

Langevin modelling of high-frequency Hang-Seng index data

Science.gov (United States)

Tang, Lei-Han

2003-06-01

Accurate statistical characterization of financial time series, such as compound stock indices, foreign currency exchange rates, etc., is fundamental to investment risk management, pricing of derivative products and financial decision making. Traditionally, such data were analyzed and modeled from a purely statistics point of view, with little concern on the specifics of financial markets. Increasingly, however, attention has been paid to the underlying economic forces and the collective behavior of investors. Here we summarize a novel approach to the statistical modeling of a major stock index (the Hang Seng index). Based on mathematical results previously derived in the fluid turbulence literature, we show that a Langevin equation with a variable noise amplitude correctly reproduces the ubiquitous fat tails in the probability distribution of intra-day price moves. The form of the Langevin equation suggests that, despite the extremely complex nature of financial concerns and investment strategies at the individual's level, there exist simple universal rules governing the high-frequency price move in a stock market.

Self-consistent simulation study on magnetized inductively coupled plasma for 450 mm semiconductor wafer processing

International Nuclear Information System (INIS)

Lee, Ho-Jun; Kim, Yun-Gi

2012-01-01

The characteristics of weakly magnetized inductively coupled plasma (MICP) are investigated using a self-consistent simulation based on the drift–diffusion approximation with anisotropic transport coefficients. MICP is a plasma source utilizing the cavity mode of the low-frequency branch of the right-hand circularly polarized wave. The model system is 700 mm in diameter and has a 250 mm gap between the radio-frequency window and wafer holder. The model chamber size is chosen to verify the applicability of this type of plasma source to the 450 mm wafer process. The effects of electron density distribution and external axial magnetic field on the propagation properties of the plasma wave, including the wavelength modulation and refraction toward the high-density region, are demonstrated. The restricted electron transport and thermal conductivity in the radial direction due to the magnetic field result in small temperature gradient along the field lines and off-axis peak density profile. The calculated impedance seen from the antenna terminal shows that MICP has a resistance component that is two to threefold higher than that of ICP. This property is practically important for large-size, low-pressure plasma sources because high resistance corresponds to high power-transfer efficiency and stable impedance matching characteristics. For the 0.665 Pa argon plasma, MICP shows a radial density uniformity of 6% within 450 mm diameter, which is much better than that of nonmagnetized ICP.

Linear augmented plane wave method for self-consistent calculations

International Nuclear Information System (INIS)

Takeda, T.; Kuebler, J.

1979-01-01

O.K. Andersen has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schroedinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from the present formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum. (author)

Expectation-maximization of the potential of mean force and diffusion coefficient in Langevin dynamics from single molecule FRET data photon by photon.

Science.gov (United States)

Haas, Kevin R; Yang, Haw; Chu, Jhih-Wei

2013-12-12

The dynamics of a protein along a well-defined coordinate can be formally projected onto the form of an overdamped Lagevin equation. Here, we present a comprehensive statistical-learning framework for simultaneously quantifying the deterministic force (the potential of mean force, PMF) and the stochastic force (characterized by the diffusion coefficient, D) from single-molecule Förster-type resonance energy transfer (smFRET) experiments. The likelihood functional of the Langevin parameters, PMF and D, is expressed by a path integral of the latent smFRET distance that follows Langevin dynamics and realized by the donor and the acceptor photon emissions. The solution is made possible by an eigen decomposition of the time-symmetrized form of the corresponding Fokker-Planck equation coupled with photon statistics. To extract the Langevin parameters from photon arrival time data, we advance the expectation-maximization algorithm in statistical learning, originally developed for and mostly used in discrete-state systems, to a general form in the continuous space that allows for a variational calculus on the continuous PMF function. We also introduce the regularization of the solution space in this Bayesian inference based on a maximum trajectory-entropy principle. We use a highly nontrivial example with realistically simulated smFRET data to illustrate the application of this new method.

Self-consistent adjoint analysis for topology optimization of electromagnetic waves

Science.gov (United States)

Deng, Yongbo; Korvink, Jan G.

2018-05-01

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

A self-consistent theory of the magnetic polaron

International Nuclear Information System (INIS)

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

1984-10-01

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

Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

Science.gov (United States)

Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

2018-03-01

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

Institut Max von Laue-Paul Langevin

International Nuclear Information System (INIS)

This part of the annual report is concerned with the external and internal organization of the ILL (Institut Laue-Langevin), and a general presentation of the activities of the ILL during 1975. A first part is concerned with measurement and control instruments: three axis spectrometers,, time-of-flight, crystallography, diffuse scattering, powder spectrometers, polarized neutrons, monochromators, nuclear physics. In the second part the fields of research are reviewed by College: theory, nuclear physics, excitations, structures, liquids, gas and amorphous materials, imperfections, physical biochemistry, and chemistry, reactor exploitation [fr

Institut Max von Laue-Paul Langevin

International Nuclear Information System (INIS)

Whereas the first volume of the Annual Report gives a general survey of the activities of the different sections of the ILL (Institut Laue-Langevin), this second volume titled Annex to the 1975 annual report is dealing in more details with the scientific work carried out at the ILL from November the 1st 1974 to October the 1st 1975. Scientific works for which reports are available are presented grouped as possible, by college: theory; nuclear physics; excitations; structures; liquids, gas and amorphous materials; imperfections; physical biochemistry; and chemistry [fr

Self-consistent electrodynamic scattering in the symmetric Bragg case

International Nuclear Information System (INIS)

Campos, H.S.

1988-01-01

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

Efficient self-consistency for magnetic tight binding

Science.gov (United States)

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

2011-06-01

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

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

Science.gov (United States)

Erba, A.

2017-08-01

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

Calculation of the self-consistent current distribution and coupling of an RF antenna array

International Nuclear Information System (INIS)

Ballico, M.; Puri, S.

1993-10-01

A self-consistent calculation of the antenna current distribution and fields in an axisymmetric cylindrical geometry for the ICRH antenna-plasma coupling problem is presented. Several features distinguish this calculation from other codes presently available. 1. Variational form: The formulation of the self consistent antenna current problem in a variational form allows good convergence and stability of the algorithm. 2. Multiple straps: Allows modelling of (a) the current distribution across the width of the strap (by dividing it up into sub straps) (b) side limiters and septum (c) antenna cross-coupling. 3. Analytic calculation of the antenna field and calculation of the antenna self-consistent current distribution, (given the surface impedance matrix) gives rapid calculation. 4. Framed for parallel computation on several different parallel architectures (as well as serial) gives a large speed improvement to the user. Results are presented for both Alfven wave heating and current drive antenna arrays, showing the optimal coupling to be achieved for toroidal mode numbers 8< n<10 for typical ASDEX upgrade plasmas. Simulations of the ASDEX upgrade antenna show the importance of the current distribution across the antenna and of image currents flowing in the side limiters, and an analysis of a proposed asymmetric ITER antenna is presented. (orig.)

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

Science.gov (United States)

Lin, M. C.; Verboncoeur, J.

2016-10-01

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

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

NARCIS (Netherlands)

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

2008-01-01

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

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

International Nuclear Information System (INIS)

Ju Yuan-Yuan; Zhang Qing-Ming; Gong Zi-Zheng; Ji Guang-Fu

2013-01-01

The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes—Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature. (atomic and molecular physics)

Self-consistent one-gluon exchange in soliton bag models

International Nuclear Information System (INIS)

Dodd, L.R.; Adelaide Univ.; Williams, A.G.

1988-01-01

The treatment of soliton bag models as two-point boundary value problems is extended to include self-consistent one-gluon exchange interactions. The colour-magnetic contribution to the nucleon-delta mass splitting is calculated self-consistently in the mean-field, one-gluon-exchange approximation for the Friedberg-Lee and Nielsen-Patkos models. Small glueball mass parameters (m GB ∝ 500 MeV) are favoured. Comparisons with previous calculations are made. (orig.)

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

International Nuclear Information System (INIS)

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

2014-01-01

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

Langevin equation in effective theory of interacting QCD pomerons in the limit of large Nc

International Nuclear Information System (INIS)

Bondarenko, S.

2007-01-01

Effective field theory of interacting BFKL pomerons is investigated and Langevin equation for the theory, which arises after the introduction of additional auxiliary field, is obtained. The Langevin equations are considered for the case of interacting BFKL pomerons with both splitting and merging vertexes and for the interaction which includes additional 'toy' four pomeron interaction vertex. In the latest case an analogy with the Regge field theory in zero dimensions (RFT-0) was used in order to obtain this 'toy' vertex, which coincided with the four point function of two-dimensional conformal field theory obtained in [G.P. Korchemsky, Nucl. Phys. B 550 (1999) 397]. The comparison between the Langevin equations obtained in the frameworks of dipole and RFT approaches is performed, the interpretation of results is given and possible application of obtained equations is discussed

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

DEFF Research Database (Denmark)

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

2001-01-01

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

PROGENITOR-DEPENDENT EXPLOSION DYNAMICS IN SELF-CONSISTENT, AXISYMMETRIC SIMULATIONS OF NEUTRINO-DRIVEN CORE-COLLAPSE SUPERNOVAE

Energy Technology Data Exchange (ETDEWEB)

Summa, Alexander; Hanke, Florian; Janka, Hans-Thomas; Melson, Tobias [Max-Planck-Institut für Astrophysik, Karl-Schwarzschild-Str. 1, D-85748 Garching (Germany); Marek, Andreas [Max Planck Computing and Data Facility (MPCDF), Gießenbachstr. 2, D-85748 Garching (Germany); Müller, Bernhard, E-mail: asumma@mpa-garching.mpg.de, E-mail: thj@mpa-garching.mpg.de [Astrophysics Research Centre, School of Mathematics and Physics, Queen’s University Belfast, Belfast, BT7 1NN (United Kingdom)

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 {sub ⊙}, 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.

Evaluating best educational practices, student satisfaction, and self-confidence in simulation: A descriptive study.

Science.gov (United States)

Zapko, Karen A; Ferranto, Mary Lou Gemma; Blasiman, Rachael; Shelestak, Debra

2018-01-01

The National League for Nursing (NLN) has endorsed simulation as a necessary teaching approach to prepare students for the demanding role of professional nursing. Questions arise about the suitability of simulation experiences to educate students. Empirical support for the effect of simulation on patient outcomes is sparse. Most studies on simulation report only anecdotal results rather than data obtained using evaluative tools. The aim of this study was to examine student perception of best educational practices in simulation and to evaluate their satisfaction and self-confidence in simulation. This study was a descriptive study designed to explore students' perceptions of the simulation experience over a two-year period. Using the Jeffries framework, a Simulation Day was designed consisting of serial patient simulations using high and medium fidelity simulators and live patient actors. The setting for the study was a regional campus of a large Midwestern Research 2 university. The convenience sample consisted of 199 participants and included sophomore, junior, and senior nursing students enrolled in the baccalaureate nursing program. The Simulation Days consisted of serial patient simulations using high and medium fidelity simulators and live patient actors. Participants rotated through four scenarios that corresponded to their level in the nursing program. Data was collected in two consecutive years. Participants completed both the Educational Practices Questionnaire (Student Version) and the Student Satisfaction and Self-Confidence in Learning Scale. Results provide strong support for using serial simulation as a learning tool. Students were satisfied with the experience, felt confident in their performance, and felt the simulations were based on sound educational practices and were important for learning. Serial simulations and having students experience simulations more than once in consecutive years is a valuable method of clinical instruction. When

Langevin equation of a fluid particle in wall-induced turbulence

NARCIS (Netherlands)

Brouwers, J.J.H.

2010-01-01

We derive the Langevin equation describing the stochastic process of fluid particle motion in wall-inducedturbulence (turbulent flow in pipes, channels, and boundary layers including the atmospheric surface layer).The analysis is based on the asymptotic behavior at a large Reynolds number. We use

Self-consistent equilibria in the pulsar magnetosphere

International Nuclear Information System (INIS)

Endean, V.G.

1976-01-01

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

An approach to a self-consistent nuclear energy system

International Nuclear Information System (INIS)

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

1992-01-01

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

Self-consistent study of space-charge-dominated beams in a misaligned transport system

International Nuclear Information System (INIS)

Sing Babu, P.; Goswami, A.; Pandit, V.S.

2013-01-01

A self-consistent particle-in-cell (PIC) simulation method is developed to investigate the dynamics of space-charge-dominated beams through a misaligned solenoid based transport system. Evolution of beam centroid, beam envelope and emittance is studied as a function of misalignment parameters for various types of beam distributions. Simulation results performed up to 40 mA of proton beam indicate that centroid oscillations induced by the displacement and rotational misalignments of solenoids do not depend of the beam distribution. It is shown that the beam envelope around the centroid is independent of the centroid motion for small centroid oscillation. In addition, we have estimated the loss of beam during the transport caused by the misalignment for various beam distributions

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

International Nuclear Information System (INIS)

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

2006-01-01

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

On a class of quantum Langevin equations and the question of approach to equilibrium

International Nuclear Information System (INIS)

Maassen, J.D.M.

1982-01-01

This thesis is concerned with a very simple 'open' quantum system, i.e. being in contact with the outer world. It is asked whether the motion of this system shows frictional behaviour in that it tends to thermal equilibrium. A partial positive answer is given to this question, more precisely, to the question if the solution of the quantum mechanical Langevin equation that describes the Lamb-model (a harmonic oscillator damped by coupling with a string), approaches an equilibrium state. In two sections, the classical and quantum Langevin equations are treated analogously. (Auth.)

Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D

Science.gov (United States)

Cadilhe, A.; Voter, Arthur F.

2018-02-01

The trajectories of two particles undergoing Langevin dynamics while sharing a common noise sequence can merge into a single (master) trajectory. Here, we present an exact solution for a particle undergoing Langevin dynamics in a harmonic, time-dependent potential, thus extending the idea of synchronization to nonequilibrium systems. We calculate the synchronization level, i.e., the mismatch between two trajectories sharing a common noise sequence, in the underdamped, critically damped, and overdamped regimes. Finally, we provide asymptotic expansions in various limiting cases and compare to the time independent case.

Another higher order Langevin algorithm for QCD

International Nuclear Information System (INIS)

Kronfeld, A.S.

1986-01-01

This note provides an algorithm for integrating the Langevin equation which is second order. It introduces a term into the drift force which is a product of the Gaussian noise and a second derivative of the action. The specific application presented here is for nonabelian gauge theories interacting with fermions, e.g. QCD, for which it requires less memory than the Runge-Kutta algorithm of the same order. The memory and computational requirements of Euler, Runge-Kutta, and the present algorithm are compared. (orig.)

Self-consistent descriptions of vector mesons in hot matter reexamined

International Nuclear Information System (INIS)

Riek, Felix; Knoll, Joern

2010-01-01

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

A pedestal temperature model with self-consistent calculation of safety factor and magnetic shear

International Nuclear Information System (INIS)

Onjun, T; Siriburanon, T; Onjun, O

2008-01-01

A pedestal model based on theory-motivated models for the pedestal width and the pedestal pressure gradient is developed for the temperature at the top of the H-mode pedestal. The pedestal width model based on magnetic shear and flow shear stabilization is used in this study, where the pedestal pressure gradient is assumed to be limited by first stability of infinite n ballooning mode instability. This pedestal model is implemented in the 1.5D BALDUR integrated predictive modeling code, where the safety factor and magnetic shear are solved self-consistently in both core and pedestal regions. With the self-consistently approach for calculating safety factor and magnetic shear, the effect of bootstrap current can be correctly included in the pedestal model. The pedestal model is used to provide the boundary conditions in the simulations and the Multi-mode core transport model is used to describe the core transport. This new integrated modeling procedure of the BALDUR code is used to predict the temperature and density profiles of 26 H-mode discharges. Simulations are carried out for 13 discharges in the Joint European Torus and 13 discharges in the DIII-D tokamak. The average root-mean-square deviation between experimental data and the predicted profiles of the temperature and the density, normalized by their central values, is found to be about 14%

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

International Nuclear Information System (INIS)

Lévêque, Camille; Madsen, Lars Bojer

2017-01-01

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

Suitability of the double Langevin function for description of anhysteretic magnetization curves in NO and GO electrical steel grades

Directory of Open Access Journals (Sweden)

Simon Steentjes

2017-05-01

Full Text Available This paper compares the match obtained using the classical Langevin function, the tanh function as well as a recently by the authors proposed double Langevin function with the measured anhysteretic magnetization curve of three different non-oriented electrical steel grades and one grain-oriented grade. Two standard non-oriented grades and a high-silicon grade (Si content of 6.5% made by CVD are analyzed. An excellent match is obtained using the double Langevin function, whereas the classical solutions are less appropriate. Thereby, problems such as those due to propagation of approximation errors observed in hysteresis modeling can be bypassed.

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

International Nuclear Information System (INIS)

Cafiero, Mauricio; Gonzalez, Carlos

2005-01-01

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

Brownian motion of spins; generalized spin Langevin equation

International Nuclear Information System (INIS)

Jayannavar, A.M.

1990-03-01

We derive the Langevin equations for a spin interacting with a heat bath, starting from a fully dynamical treatment. The obtained equations are non-Markovian with multiplicative fluctuations and concomitant dissipative terms obeying the fluctuation-dissipation theorem. In the Markovian limit our equations reduce to the phenomenological equations proposed by Kubo and Hashitsume. The perturbative treatment on our equations lead to Landau-Lifshitz equations and to other known results in the literature. (author). 16 refs

Self-consistent Bayesian analysis of space-time symmetry studies

International Nuclear Information System (INIS)

Davis, E.D.

1996-01-01

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

Self-consistent RPA based on a many-body vacuum

International Nuclear Information System (INIS)

Jemaï, M.; Schuck, P.

2011-01-01

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

Consistency of the Self-Schema in Depression.

Science.gov (United States)

Ross, Michael J.; Mueller, John H.

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

Self-consistent electron transport in collisional plasmas

International Nuclear Information System (INIS)

Mason, R.J.

1982-01-01

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

Self-consistent velocity dependent effective interactions

International Nuclear Information System (INIS)

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

1993-09-01

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

Self-consistent nuclear energy systems

International Nuclear Information System (INIS)

Shimizu, A.; Fujiie, Y.

1995-01-01

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

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

International Nuclear Information System (INIS)

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

1986-01-01

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

Role of elasticity forces in thermodynamics of intercalation compounds : Self-consistent mean-field theory and Monte Carlo simulations

NARCIS (Netherlands)

Kalikmanov, V.I.; De Leeuw, S.W.

2002-01-01

We propose a self-consistent mean-field lattice-gas theory of intercalation compounds based on effective interactions between interstitials in the presence of the host atoms. In addition to short-range screened Coulomb repulsions, usually discussed in the lattice gas models, the present theory takes

First principles molecular dynamics without self-consistent field optimization

International Nuclear Information System (INIS)

Souvatzis, Petros; Niklasson, Anders M. N.

2014-01-01

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

Self-consistent Langmuir waves in resonantly driven thermal plasmas

Science.gov (United States)

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

2007-12-01

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

Self-consistent Langmuir waves in resonantly driven thermal plasmas

International Nuclear Information System (INIS)

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

2007-01-01

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

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

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2001-07-01

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

Comprehensive and fully self-consistent modeling of modern semiconductor lasers

International Nuclear Information System (INIS)

Nakwaski, W.; Sarzał, R. P.

2016-01-01

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

Localization and Ballistic Diffusion for the Tempered Fractional Brownian-Langevin Motion

Science.gov (United States)

Chen, Yao; Wang, Xudong; Deng, Weihua

2017-10-01

This paper discusses the tempered fractional Brownian motion (tfBm), its ergodicity, and the derivation of the corresponding Fokker-Planck equation. Then we introduce the generalized Langevin equation with the tempered fractional Gaussian noise for a free particle, called tempered fractional Langevin equation (tfLe). While the tfBm displays localization diffusion for the long time limit and for the short time its mean squared displacement (MSD) has the asymptotic form t^{2H}, we show that the asymptotic form of the MSD of the tfLe transits from t^2 (ballistic diffusion for short time) to t^{2-2H}, and then to t^2 (again ballistic diffusion for long time). On the other hand, the overdamped tfLe has the transition of the diffusion type from t^{2-2H} to t^2 (ballistic diffusion). The tfLe with harmonic potential is also considered.

Trap-assisted and Langevin-type recombination in organic light-emitting diodes

Science.gov (United States)

Wetzelaer, G. A. H.; Kuik, M.; Nicolai, H. T.; Blom, P. W. M.

2011-04-01

Trapping of charges is known to play an important role in the charge transport of organic semiconductors, but the role of traps in the recombination process has not been addressed. Here we show that the ideality factor of the current of organic light-emitting diodes (OLEDs) in the diffusion-dominated regime has a temperature-independent value of 2, which reveals that nonradiative trap-assisted recombination dominates the current. In contrast, the ideality factor of the light output approaches unity, demonstrating that luminance is governed by recombination of the bimolecular Langevin type. This apparent contradiction can be resolved by measuring the current and luminance ideality factor for a white-emitting polymer, where both free and trapped charge carriers recombine radiatively. With increasing bias voltage, Langevin recombination becomes dominant over trap-assisted recombination due to its stronger dependence on carrier density, leading to an enhancement in OLED efficiency.

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...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0...

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

International Nuclear Information System (INIS)

Antonsen, T.M. Jr.

1993-04-01

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

Self-consistent description of the isospin mixing

International Nuclear Information System (INIS)

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

1978-03-01

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

Nonstatic, self-consistent πN t matrix in nuclear matter

International Nuclear Information System (INIS)

Van Orden, J.W.

1984-01-01

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

Nonlinear Dynamic Modeling of Langevin-Type Piezoelectric Transducers

Directory of Open Access Journals (Sweden)

Nicolás Peréz Alvarez

2015-11-01

Full Text Available Langevin transducers are employed in several applications, such as power ultrasound systems, naval hydrophones, and high-displacement actuators. Nonlinear effects can influence their performance, especially at high vibration amplitude levels. These nonlinear effects produce variations in the resonant frequency, harmonics of the excitation frequency, in addition to loss of symmetry in the frequency response and “frequency domain hysteresis”. In this context, this paper presents a simplified nonlinear dynamic model of power ultrasound transducers requiring only two parameters for simulating the most relevant nonlinear effects. One parameter reproduces the changes in the resonance frequency and the other introduces the dependence of the frequency response on the history of the system. The piezoelectric constitutive equations are extended by a linear dependence of the elastic constant on the mechanical displacement amplitude. For introducing the frequency hysteresis, the elastic constant is computed by combining the current value of the mechanical amplitude with the previous state amplitude. The model developed in this work is applied for predicting the dynamic responses of a 26 kHz ultrasonic transducer. The comparison of theoretical and experimental responses, obtained at several input voltages around the tuned frequency, shows a good agreement, indicating that the model can accurately describe the transducer nonlinear behavior.

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

Science.gov (United States)

Wellens, Thomas; Jalabert, Rodolfo A.

2016-10-01

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

Emergence of nonwhite noise in Langevin dynamics with magnetic Lorentz force

Science.gov (United States)

Chun, Hyun-Myung; Durang, Xavier; Noh, Jae Dong

2018-03-01

We investigate the low mass limit of Langevin dynamics for a charged Brownian particle driven by a magnetic Lorentz force. In the low mass limit, velocity variables relaxing quickly are coarse-grained out to yield effective dynamics for position variables. Without the Lorentz force, the low mass limit is equivalent to the high friction limit. Both cases share the same Langevin equation that is obtained by setting the mass to zero. The equivalence breaks down in the presence of the Lorentz force. The low mass limit cannot be achieved by setting the mass to zero. The limit is also distinct from the large friction limit. We derive the effective equations of motion in the low mass limit. The resulting stochastic differential equation involves a nonwhite noise whose correlation matrix has antisymmetric components. We demonstrate the importance of the nonwhite noise by investigating the heat dissipation by a driven Brownian particle, where the emergent nonwhite noise has a physically measurable effect.

Model reduction of multiscale chemical langevin equations: a numerical case study.

Science.gov (United States)

Sotiropoulos, Vassilios; Contou-Carrere, Marie-Nathalie; Daoutidis, Prodromos; Kaznessis, Yiannis N

2009-01-01

Two very important characteristics of biological reaction networks need to be considered carefully when modeling these systems. First, models must account for the inherent probabilistic nature of systems far from the thermodynamic limit. Often, biological systems cannot be modeled with traditional continuous-deterministic models. Second, models must take into consideration the disparate spectrum of time scales observed in biological phenomena, such as slow transcription events and fast dimerization reactions. In the last decade, significant efforts have been expended on the development of stochastic chemical kinetics models to capture the dynamics of biomolecular systems, and on the development of robust multiscale algorithms, able to handle stiffness. In this paper, the focus is on the dynamics of reaction sets governed by stiff chemical Langevin equations, i.e., stiff stochastic differential equations. These are particularly challenging systems to model, requiring prohibitively small integration step sizes. We describe and illustrate the application of a semianalytical reduction framework for chemical Langevin equations that results in significant gains in computational cost.

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

DEFF Research Database (Denmark)

Pedersen, Thomas Garm; Pedersen, Jesper Goor

2013-01-01

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

Quantum Difference Langevin System with Nonlocal q-Derivative Conditions

Directory of Open Access Journals (Sweden)

Surang Sitho

2016-01-01

Full Text Available We introduce a new class of boundary value problems for Langevin quantum difference systems. Some new existence and uniqueness results for coupled systems are obtained by using fixed point theorems. The existence and uniqueness of solutions are established by Banach’s contraction mapping principle, while the existence of solutions is derived by using Leray-Schauder’s alternative. The obtained results are well illustrated with the aid of examples.

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

Science.gov (United States)

Heislbetz, Sandra; Rauhut, Guntram

2010-03-28

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

The impact of simulation education on self-efficacy towards teaching for nurse educators.

Science.gov (United States)

Garner, S L; Killingsworth, E; Bradshaw, M; Raj, L; Johnson, S R; Abijah, S P; Parimala, S; Victor, S

2018-03-23

The objective of this study was to assess the impact of a simulation workshop on self-efficacy towards teaching for nurse educators in India. Additionally, we sought to revise and validate a tool to measure self-efficacy in teaching for use with a global audience. Simulation is an evidence-based teaching and learning method and is increasingly used in nursing education globally. As new technology and teaching methods such as simulation continue to evolve, it is important for new as well as experienced nurse educators globally to have confidence in their teaching skills and abilities. The study included (1) instrument revision, and measures of reliability and validation, (2) an 8-h faculty development workshop intervention on simulation, (3) pre- and post-survey of self-efficacy among nurse educators, and (4) investigation of relationship between faculty socio-demographics and degree of self-efficacy. The modified tool showed internal consistency (r = 0.98) and was validated by international faculty experts. There were significant improvements in total self-efficacy (P < 0.001) and subscale scores among nurse educators after the simulation workshop intervention when compared to pre-survey results. No significant relationships were found between socio-demographic variables and degree of self-efficacy. Strong self-efficacy in teaching among nurse educators is crucial for effective learning to occur. Results indicated the simulation workshop was effective in significantly improving self-efficacy towards teaching for nurse educators using an internationally validated tool. The Minister of Health in India recently called for improvements in nursing education. Introducing nursing education on simulation as a teaching method in India and globally to improve self-efficacy among teachers is an example of a strategy towards meeting this call. © 2018 The Authors International Nursing Review published by John Wiley & Sons Ltd on behalf of International Council of Nurses.

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

International Nuclear Information System (INIS)

Brown, N.; Dorey, N.

1989-11-01

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

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

International Nuclear Information System (INIS)

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

1980-01-01

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

Self-consistent T-matrix theory of superconductivity

Czech Academy of Sciences Publication Activity Database

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

2011-01-01

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

Self-consistent modelling of ICRH

International Nuclear Information System (INIS)

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

2001-01-01

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

Self-consistent approach for neutral community models with speciation

Science.gov (United States)

Haegeman, Bart; Etienne, Rampal S.

2010-03-01

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

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

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2002-01-01

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

Quantum corrected Langevin dynamics for adsorbates on metal surfaces interacting with hot electrons

DEFF Research Database (Denmark)

Olsen, Thomas; Schiøtz, Jakob

2010-01-01

We investigate the importance of including quantized initial conditions in Langevin dynamics for adsorbates interacting with a thermal reservoir of electrons. For quadratic potentials the time evolution is exactly described by a classical Langevin equation and it is shown how to rigorously obtain...... quantum mechanical probabilities from the classical phase space distributions resulting from the dynamics. At short time scales, classical and quasiclassical initial conditions lead to wrong results and only correctly quantized initial conditions give a close agreement with an inherently quantum...... mechanical master equation approach. With CO on Cu(100) as an example, we demonstrate the effect for a system with ab initio frictional tensor and potential energy surfaces and show that quantizing the initial conditions can have a large impact on both the desorption probability and the distribution...

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

DEFF Research Database (Denmark)

Skriver, Hans Lomholt; Rosengaard, N. M.

1991-01-01

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

Quantum Non-Markovian Langevin Equations and Transport Coefficients

International Nuclear Information System (INIS)

Sargsyan, V.V.; Antonenko, N.V.; Kanokov, Z.; Adamian, G.G.

2005-01-01

Quantum diffusion equations featuring explicitly time-dependent transport coefficients are derived from generalized non-Markovian Langevin equations. Generalized fluctuation-dissipation relations and analytic expressions for calculating the friction and diffusion coefficients in nuclear processes are obtained. The asymptotic behavior of the transport coefficients and correlation functions for a damped harmonic oscillator that is linearly coupled in momentum to a heat bath is studied. The coupling to a heat bath in momentum is responsible for the appearance of the diffusion coefficient in coordinate. The problem of regression of correlations in quantum dissipative systems is analyzed

Communication: Mechanochemical fluctuation theorem and thermodynamics of self-phoretic motors

Science.gov (United States)

Gaspard, Pierre; Kapral, Raymond

2017-12-01

Microscopic dynamical aspects of the propulsion of nanomotors by self-phoretic mechanisms are considered. Propulsion by self-diffusiophoresis relies on the mechanochemical coupling between the fluid velocity field and the concentration fields induced by asymmetric catalytic reactions on the motor surface. The consistency between the thermodynamics of this coupling and the microscopic reversibility of the underlying molecular dynamics is investigated. For this purpose, a mechanochemical fluctuation theorem for the joint probability to find the motor at position r after n reactive events have occurred during the time interval t is derived, starting from coupled Langevin equations for the translational, rotational, and chemical fluctuations of self-phoretic motors. An important result that follows from this analysis is the identification of an effect that is reciprocal to self-propulsion by diffusiophoresis, which leads to a dependence of the reaction rate on the value of an externally applied force.

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

Science.gov (United States)

Merenda, Peter F

2010-10-01

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

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

International Nuclear Information System (INIS)

Tie-Cheng, Xia

2010-01-01

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

Langevin equation method for the rotational Brownian motion and orientational relaxation in liquids: II. Symmetrical top molecules

CERN Document Server

Coffey, W T; Titov, S V

2003-01-01

A theory of orientational relaxation for the inertial rotational Brownian motion of a symmetric top molecule is developed using the Langevin equation rather than the Fokker-Planck equation. The infinite hierarchy of differential-recurrence relations for the orientational correlation functions for the relaxation behaviour is derived by averaging the corresponding Euler-Langevin equations. The solution of this hierarchy is obtained using matrix continued fractions allowing the calculation of the correlation times and the spectra of the orientational correlation functions for typical values of the model parameters.

Improving multilevel Monte Carlo for stochastic differential equations with application to the Langevin equation.

Science.gov (United States)

Müller, Eike H; Scheichl, Rob; Shardlow, Tony

2015-04-08

This paper applies several well-known tricks from the numerical treatment of deterministic differential equations to improve the efficiency of the multilevel Monte Carlo (MLMC) method for stochastic differential equations (SDEs) and especially the Langevin equation. We use modified equations analysis as an alternative to strong-approximation theory for the integrator, and we apply this to introduce MLMC for Langevin-type equations with integrators based on operator splitting. We combine this with extrapolation and investigate the use of discrete random variables in place of the Gaussian increments, which is a well-known technique for the weak approximation of SDEs. We show that, for small-noise problems, discrete random variables can lead to an increase in efficiency of almost two orders of magnitude for practical levels of accuracy.

Stochastic quantization of topological field theory: generalized Langevin equation with memory kernel

International Nuclear Information System (INIS)

Menezes, G.; Svaiter, N.F.

2006-04-01

We use the method of stochastic quantization in a topological field theory defined in an Euclidean space, assuming a Langevin equation with a memory kernel. We show that our procedure for the Abelian Chern-Simons theory converges regardless of the nature of the Chern-Simons coefficient. (author)

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

International Nuclear Information System (INIS)

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

1993-01-01

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

The Sagnac effect and its interpretation by Paul Langevin

Science.gov (United States)

Pascoli, Gianni

2017-11-01

The French physicist Georges Sagnac is nowdays frequently cited by the engineers who work on devices such as ring-laser gyroscopes. These systems operate on the principle of the Sagnac effect. It is less known that Sagnac was a strong opponent to the theory of special relativity proposed by Albert Einstein. He set up his experiment to prove the existence of the aether discarded by the Einsteinian relativity. An accurate explanation of the phenomenon was provided by Paul Langevin in 1921.

Fluctuating chemohydrodynamics and the stochastic motion of self-diffusiophoretic particles

Science.gov (United States)

Gaspard, Pierre; Kapral, Raymond

2018-04-01

The propulsion of active particles by self-diffusiophoresis is driven by asymmetric catalytic reactions on the particle surface that generate a mechanochemical coupling between the fluid velocity and the concentration fields of fuel and product in the surrounding solution. Because of thermal and molecular fluctuations in the solution, the motion of micrometric or submicrometric active particles is stochastic. Coupled Langevin equations describing the translation, rotation, and reaction of such active particles are deduced from fluctuating chemohydrodynamics and fluctuating boundary conditions at the interface between the fluid and the particle. These equations are consistent with microreversibility and the Onsager-Casimir reciprocal relations between affinities and currents and provide a thermodynamically consistent basis for the investigation of the dynamics of active particles propelled by diffusiophoretic mechanisms.

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

DEFF Research Database (Denmark)

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

1996-01-01

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

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

International Nuclear Information System (INIS)

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

2006-01-01

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

Comparison of Langevin dynamics and direct energy barrier computation

International Nuclear Information System (INIS)

Dittrich, Rok; Schrefl, Thomas; Thiaville, Andre; Miltat, Jacques; Tsiantos, Vassilios; Fidler, Josef

2004-01-01

Two complementary methods to study thermal effects in micromagnetics are compared. On short time scales Langevin dynamics gives insight in the thermally activated dynamics. For longer time scales the 'nudged elastic band' method is applied. The method calculates a highly probable thermal switching path between two local energy minima of a micromagnetic system. Comparing the predicted thermal transition rates between ground states in small softmagnetic elements up to a size of 90x90x4.5 nm 3 gives good agreement of the methods

Analytical relativistic self-consistent-field calculations for atoms

International Nuclear Information System (INIS)

Barthelat, J.C.; Pelissier, M.; Durand, P.

1980-01-01

A new second-order representation of the Dirac equation is presented. This representation which is exact for a hydrogen atom is applied to approximate analytical self-consistent-field calculations for atoms. Results are given for the rare-gas atoms from helium to radon and for lead. The results compare favorably with numerical Dirac-Hartree-Fock solutions

Vertically integrated simulation tools for self-consistent tracking and analysis

International Nuclear Information System (INIS)

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

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Langevin equation with multiplicative white noise: Transformation of diffusion processes into the Wiener process in different prescriptions

International Nuclear Information System (INIS)

Kwok, Sau Fa

2012-01-01

A Langevin equation with multiplicative white noise and its corresponding Fokker–Planck equation are considered in this work. From the Fokker–Planck equation a transformation into the Wiener process is provided for different orders of prescription in discretization rule for the stochastic integrals. A few applications are also discussed. - Highlights: ► Fokker–Planck equation corresponding to the Langevin equation with mul- tiplicative white noise is presented. ► Transformation of diffusion processes into the Wiener process in different prescriptions is provided. ► The prescription parameter is associated with the growth rate for a Gompertz-type model.

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

International Nuclear Information System (INIS)

Johnson, M.B.

1980-01-01

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

Self-consistent perturbed equilibrium with neoclassical toroidal torque in tokamaks

International Nuclear Information System (INIS)

Park, Jong-Kyu; Logan, Nikolas C.

2017-01-01

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

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

Science.gov (United States)

Bruneval, Fabien; Gatti, Matteo

2014-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-10-25

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

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

International Nuclear Information System (INIS)

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

2000-01-01

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

Critique of the Brownian approximation to the generalized Langevin equation in lattice dynamics

International Nuclear Information System (INIS)

Diestler, D.J.; Riley, M.E.

1985-01-01

We consider the classical motion of a harmonic lattice in which only those atoms in a certain subset of the lattice (primary zone) may interact with an external force. The formally exact generalized Langevin equation (GLE) for the primary zone is an appropriate description of the dynamics. We examine a previously proposed Brownian, or frictional damping, approximation that reduces the GLE to a set of coupled ordinary Langevin equations for the primary atoms. It is shown that the solution of these equations can contain undamped motion if there is more than one atom in the primary zone. Such motion is explicitly demonstrated for a model that has been used to describe energy transfer in atom--surface collisions. The inability of the standard Brownian approximation to yield an acceptable, physically meaningful result for primary zones comprising more than one atom suggests that the Brownian approximation may introduce other spurious dynamical effects. Further work on damping of correlated motion in lattices is needed

Self-consistent Kinetic Simulation of RMP-driven Transport: Collisionality and Rotation Effects on RMP Penetration and Transport

Energy Technology Data Exchange (ETDEWEB)

Park, G.; Jeon, Y.; Kim, J., E-mail: gypark@nfri.re.kr [NFRI, Daejeon (Korea, Republic of); Chang, C. [Princeton Plasma Physics Laboratory, Princeton (United States)

2012-09-15

Full text: Control of the edge localized modes (ELMs) is one of the most critical issues for a more successful operation of ITER and the future tokamak fusion reactors. This paper reports ITER relevant simulation results from the XGC0 drift-kinetic code, with respect to the collisionality, plasma density, and rotation dependence of the RMP penetration and the RMP-driven transport in diverted DIII-D geometry with neutral recycling. The simulation results are consistent with the experimental results, and contribute to the physics understanding needed for more confident extrapolation of the present RMP experiments to ITER. It is found that plasma-responded stochasticity becomes weaker as the collisionality gets higher and RMP-driven transport (i.e., density pump-out) is much weaker in the high collisionality case compared with that in the low collisionality one, which is consistent with the recent experimental results on DIII-D and ASDEX-U tokamaks. As for rotation effect, low rotation is found not to affect the stochasticity much in the edge region, while high rotation significantly suppresses the RMPs in the core. The clear difference in RMP behavior between the low and high collisionality regimes can be understood by examining the perturbed current Fourier amplitude profiles within the range of resonant poloidal mode numbers (m = 8 - 15, n = 3). It can be seen that primary shielding currents are strongly concentrated around the steep pedestal region just inside the separatrix, which naturally produces very strong suppression of RMPs there, in low collisionality case. However, in high collisionality case, primary shielding currents are very weak and accumulating toward inner radii leading to the shielding of RMPs further into the plasma. Our kinetic simulation method is also applied to the modeling of RMP ELM control experiments on KSTAR tokamak and the results will be presented together. (author)

Self-Organization Observed in Numerical Simulations of a Hard-Core Diffuse Z Pinch

International Nuclear Information System (INIS)

Makhin, V; Siemon, R E; Bauer, B S; Esaulov, A; Lindemuth, I R; Ryutov, D D; Sheehey, P T; Sotnikov, V I

2005-04-01

The evolution of an unstable plasma profile into a stable profile, which we term self-organization, appears to be a robust process. Although it was not termed self organization, the same effect has been noted in past simulations with the same code. The result has been made easier to discern by the introduction of z-averaged profiles. A recent report of PIC simulations in the hard-core z-pinch configuration also shows self-organization. Figures 3 and 4 in Reference 21 show how pressure profiles in a low-β PIC simulation relax from unstable to stable. The non-linear evolution of the interchange motion has been studied under controlled initial conditions that result in exponential growth of a mode with a prescribed axial wavelength. An interesting feature of such growth is an abrupt transition from coherent to incoherent motion, after which the z-averaged pressure, current, and temperature profiles become quasi stationary. According to our understanding of MAGO experiments, the observed plasma behavior is consistent with the expectation of self-organization, but the diagnostics are not sufficiently detailed thus far to make a definite conclusion. The results of this simulations reported in this paper add motivation to planned experiments on an inverse pinch at UNR

Gaussian approximations for stochastic systems with delay: Chemical Langevin equation and application to a Brusselator system

International Nuclear Information System (INIS)

Brett, Tobias; Galla, Tobias

2014-01-01

We present a heuristic derivation of Gaussian approximations for stochastic chemical reaction systems with distributed delay. In particular, we derive the corresponding chemical Langevin equation. Due to the non-Markovian character of the underlying dynamics, these equations are integro-differential equations, and the noise in the Gaussian approximation is coloured. Following on from the chemical Langevin equation, a further reduction leads to the linear-noise approximation. We apply the formalism to a delay variant of the celebrated Brusselator model, and show how it can be used to characterise noise-driven quasi-cycles, as well as noise-triggered spiking. We find surprisingly intricate dependence of the typical frequency of quasi-cycles on the delay period

Gaussian approximations for stochastic systems with delay: chemical Langevin equation and application to a Brusselator system.

Science.gov (United States)

Brett, Tobias; Galla, Tobias

2014-03-28

We present a heuristic derivation of Gaussian approximations for stochastic chemical reaction systems with distributed delay. In particular, we derive the corresponding chemical Langevin equation. Due to the non-Markovian character of the underlying dynamics, these equations are integro-differential equations, and the noise in the Gaussian approximation is coloured. Following on from the chemical Langevin equation, a further reduction leads to the linear-noise approximation. We apply the formalism to a delay variant of the celebrated Brusselator model, and show how it can be used to characterise noise-driven quasi-cycles, as well as noise-triggered spiking. We find surprisingly intricate dependence of the typical frequency of quasi-cycles on the delay period.

Wavelets in self-consistent electronic structure calculations

International Nuclear Information System (INIS)

Wei, S.; Chou, M.Y.

1996-01-01

We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society

Consistency between Self-Reported and Recorded Values for Clinical Measures

OpenAIRE

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

2016-01-01

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

Monte Carlo simulation of magnetic multi-core nanoparticles

International Nuclear Information System (INIS)

Schaller, Vincent; Wahnstroem, Goeran; Sanz-Velasco, Anke; Enoksson, Peter; Johansson, Christer

2009-01-01

In this paper, a Monte Carlo simulation is carried out to evaluate the equilibrium magnetization of magnetic multi-core nanoparticles in a liquid and subjected to a static magnetic field. The particles contain a magnetic multi-core consisting of a cluster of magnetic single-domains of magnetite. We show that the magnetization of multi-core nanoparticles cannot be fully described by a Langevin model. Inter-domain dipolar interactions and domain magnetic anisotropy contribute to decrease the magnetization of the particles, whereas the single-domain size distribution yields an increase in magnetization. Also, we show that the interactions affect the effective magnetic moment of the multi-core nanoparticles.

Generalized Ornstein-Uhlenbeck processes and associated self-similar processes

CERN Document Server

Lim, S C

2003-01-01

We consider three types of generalized Ornstein-Uhlenbeck processes: the stationary process obtained from the Lamperti transformation of fractional Brownian motion, the process with stretched exponential covariance and the process obtained from the solution of the fractional Langevin equation. These stationary Gaussian processes have many common properties, such as the fact that their local covariances share a similar structure and they exhibit identical spectral densities at large frequency limit. In addition, the generalized Ornstein-Uhlenbeck processes can be shown to be local stationary representations of fractional Brownian motion. Two new self-similar Gaussian processes, in addition to fractional Brownian motion, are obtained by applying the (inverse) Lamperti transformation to the generalized Ornstein-Uhlenbeck processes. We study some of the properties of these self-similar processes such as the long-range dependence. We give a simulation of their sample paths based on numerical Karhunan-Loeve expansi...

Generalized Ornstein-Uhlenbeck processes and associated self-similar processes

International Nuclear Information System (INIS)

Lim, S C; Muniandy, S V

2003-01-01

We consider three types of generalized Ornstein-Uhlenbeck processes: the stationary process obtained from the Lamperti transformation of fractional Brownian motion, the process with stretched exponential covariance and the process obtained from the solution of the fractional Langevin equation. These stationary Gaussian processes have many common properties, such as the fact that their local covariances share a similar structure and they exhibit identical spectral densities at large frequency limit. In addition, the generalized Ornstein-Uhlenbeck processes can be shown to be local stationary representations of fractional Brownian motion. Two new self-similar Gaussian processes, in addition to fractional Brownian motion, are obtained by applying the (inverse) Lamperti transformation to the generalized Ornstein-Uhlenbeck processes. We study some of the properties of these self-similar processes such as the long-range dependence. We give a simulation of their sample paths based on numerical Karhunan-Loeve expansion

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

International Nuclear Information System (INIS)

Zhao Gongbo; Koyama, Kazuya; Li Baojiu

2011-01-01

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

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

International Nuclear Information System (INIS)

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

1979-01-01

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

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

OpenAIRE

Brown, Martha

1996-01-01

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

Applicability of self-consistent mean-field theory

International Nuclear Information System (INIS)

Guo Lu; Sakata, Fumihiko; Zhao Enguang

2005-01-01

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

Self-consistent potential variations in magnetic wells

International Nuclear Information System (INIS)

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

1981-01-01

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

Self-consistent nonlinear simulations of high-power free-electron lasers

International Nuclear Information System (INIS)

Freund, H.P.; Jackson, R.H.

1993-01-01

Two 3-D nonlinear formulations of FEL amplifiers are described which treat both planar and helical wiggler geometries. For convenience, the authors refer to the planar (helical) formulation and simulation code as WIGGLIN (ARACHNE). These formulations are slow-time-scale models for FEL amplifiers in which the electron dynamics are treated using the complete 3-D Lorentz force equations without recourse to a wiggler period average. The application of these codes to the description of a collective reversed-field FEL experiment and to random wiggler field errors is described

Dynamical simulation of a linear sigma model near the critical point

Energy Technology Data Exchange (ETDEWEB)

Wesp, Christian; Meistrenko, Alex; Greiner, Carsten [Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt, Max-von-Laue-Strasse 1, D-60438 Frankfurt (Germany); Hees, Hendrik van [Frankfurt Institute for Advanced Studies, Ruth-Moufang-Strasse 1, D-60438 Frankfurt (Germany)

2014-07-01

The intention of this study is the search for signatures of the chiral phase transition. To investigate the impact of fluctuations, e.g. of the baryon number, on the transition or a critical point, the linear sigma model is treated in a dynamical 3+1D numerical simulation. Chiral fields are approximated as classical fields, quarks are described by quasi particles in a Vlasov equation. Additional dynamic is implemented by quark-quark and quark-sigma-field interaction. For a consistent description of field-particle interactions, a new Monte-Carlo-Langevin-like formalism has been developed and is discussed.

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

Energy Technology Data Exchange (ETDEWEB)

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

2006-09-15

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

Generation of static solutions of self-consistent system of Einstein-Maxwell equations

International Nuclear Information System (INIS)

Anchikov, A.M.; Daishev, R.A.

1988-01-01

The theorem, according to which the static solution of the self-consistent system of the Einstein-Maxwell equations is assigned to energy static solution of the Einstein equations with the arbitrary energy-momentum tensor in the right part, is proved. As a consequence of this theorem, the way of the generation of the static solutions of the self-consistent system of the Einstein-Maxwell equations with charged dust as a source of the vacuum solutions of the Einstein equations is shown

Paul Langevin and french physics from 1900 to 1939

International Nuclear Information System (INIS)

Bensaude-Vincent, B.

1987-01-01

As a young physicist at the turn of this century, P. Langevin was one of the most promising figures in French science. His doctoral dissertation on gas ionization and his research on magnetic theory earned him international reputation. All along his career he championed the new physical theories and made efforts to spread them in France. Through his research and his teaching, he thus fostered the development of atomistics, of theory of relativity and of quantum physics. After a brief survey of his physicist's work the paper seeks to discuss his influence on French physics [fr

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

International Nuclear Information System (INIS)

Takeda, Hiroyuki; John, Sajeev

2011-01-01

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

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

Science.gov (United States)

Klähn, Marco; Seduraman, Abirami; Wu, Ping

2008-11-06

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

The numerical multiconfiguration self-consistent field approach for atoms; Der numerische Multiconfiguration Self-Consistent Field-Ansatz fuer Atome

Energy Technology Data Exchange (ETDEWEB)

Stiehler, Johannes

1995-12-15

The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

Self-consistent field variational cellular method as applied to the band structure calculation of sodium

International Nuclear Information System (INIS)

Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.

1988-01-01

The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt

Finite-Temperature Non-equilibrium Quasicontinuum Method based on Langevin Dynamics

Energy Technology Data Exchange (ETDEWEB)

Marian, J; Venturini, G; Hansen, B; Knap, J; Ortiz, M; Campbell, G

2009-05-08

The concurrent bridging of molecular dynamics and continuum thermodynamics presents a number of challenges, mostly associated with energy transmission and changes in the constitutive description of a material across domain boundaries. In this paper, we propose a framework for simulating coarse dynamic systems in the canonical ensemble using the Quasicontinuum method (QC). The equations of motion are expressed in reduced QC coordinates and are strictly derived from dissipative Lagrangian mechanics. The derivation naturally leads to a classical Langevin implementation where the timescale is governed by vibrations emanating from the finest length scale occurring in the computational cell. The equations of motion are integrated explicitly via Newmark's ({beta} = 0; {gamma} = 1/2) method, leading to a robust numerical behavior and energy conservation. In its current form, the method only allows for wave propagations supported by the less compliant of the two meshes across a heterogeneous boundary, which requires the use of overdamped dynamics to avoid spurious heating due to reflected vibrations. We have applied the method to two independent crystallographic systems characterized by different interatomic potentials (Al and Ta) and have measured thermal expansion in order to quantify the vibrational entropy loss due to homogenization. We rationalize the results in terms of system size, mesh coarseness, and nodal cluster diameter within the framework of the quasiharmonic approximation. For Al, we find that the entropy loss introduced by mesh coarsening varies linearly with the element size, and that volumetric effects are not critical in driving the anharmonic behavior of the simulated systems. In Ta, the anomalies of the interatomic potential employed result in negative and zero thermal expansion at low and high temperatures, respectively.

Transport-level description of the 252Cf-source method using the Langevin technique

International Nuclear Information System (INIS)

Stolle, A.M.; Akcasu, A.Z.

1991-01-01

The fluctuations in the neutron number density and detector outputs in a nuclear reactor can be analyzed conveniently by using the Langevin equation approach. This approach can be implemented at any level of approximation to describe the time evolution of the neutron population, from the most complete transport-level description to the very basic point reactor analysis of neutron number density fluctuations. In this summary, the complete space- and velocity-dependent transport-level formulation of the Langevin equation approach is applied to the analysis of the 252 Cf-source-driven noise analysis (CSDNA) method, an experimental technique developed by J.T. Mihalczo at Oak Ridge National Laboratory, which makes use of noise analysis to determine the reactivity of subcritical media. From this analysis, a theoretical expression for the subcritical multiplication factor is obtained that can then be used to interpret the experimental data. Results at the transport level are in complete agreement with an independent derivation performed by Sutton and Doub, who used the probability density method to interpret the CSDNA experiment, but differed from other expressions that have appeared in the literature

Self-consistent green function calculations for isospin asymmetric nuclear matter

International Nuclear Information System (INIS)

Mansour, Hesham; Gad, Khalaf; Hassaneen, Khaled S.A.

2010-01-01

The one-body potentials for protons and neutrons are obtained from the self-consistent Green-function calculations of asymmetric nuclear matter, in particular their dependence on the degree of proton/neutron asymmetry. Results of the binding energy per nucleon as a function of the density and asymmetry parameter are presented for the self-consistent Green function approach using the CD-Bonn potential. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The contribution of the hole-hole terms leads to a repulsive contribution to the energy per nucleon which increases with the nuclear density. The incompressibility for asymmetric nuclear matter has been also investigated in the framework of the self-consistent Green-function approach using the CD-Bonn potential. The behavior of the incompressibility is studied for different values of the nuclear density and the neutron excess parameter. The nuclear symmetry potential at fixed nuclear density is also calculated and its value decreases with increasing the nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. For the sake of comparison, the same calculations are performed using the Brueckner-Hartree-Fock approximation. The proton/neutron effective mass splitting in neutron-rich matter has been studied. The predicted isospin splitting of the proton/neutron effective mass splitting in neutron-rich matter is such that m n * ≥ m p * . (author)

Self-consistent approach to the eletronic problem in disordered solids

International Nuclear Information System (INIS)

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

1984-01-01

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

Self-consistent calculation of 208Pb spectrum

International Nuclear Information System (INIS)

Pal'chik, V.V.; Pyatov, N.I.; Fayans, S.A.

1981-01-01

The self-consistent model with exact accounting for one-particle continuum is applied to calculate all discrete particle-hole natural parity states with 2 208 Pb nucleus (up to the neutron emission threshold, 7.4 MeV). Contributions to the energy-weighted sum rules S(EL) of the first collective levels and total contributions of all discrete levels are evaluated. Most strongly the collectivization is manifested for octupole states. With multipolarity growth L contributions of discrete levels are sharply reduced. The results are compared with other models and the experimental data obtained in (e, e'), (p, p') reactions and other data [ru

Self-consistent EXAFS PDF Projection Method by Matched Correction of Fourier Filter Signal Distortion

International Nuclear Information System (INIS)

Lee, Jay Min; Yang, Dong-Seok

2007-01-01

Inverse problem solving computation was performed for solving PDF (pair distribution function) from simulated data EXAFS based on data FEFF. For a realistic comparison with experimental data, we chose a model of the first sub-shell Mn-0 pair showing the Jahn Teller distortion in crystalline LaMnO3. To restore the Fourier filtering signal distortion, involved in the first sub-shell information isolated from higher shell contents, relevant distortion matching function was computed initially from the proximity model, and iteratively from the prior-guess during consecutive regularization computation. Adaptive computation of EXAFS background correction is an issue of algorithm development, but our preliminary test was performed under the simulated background correction perfectly excluding the higher shell interference. In our numerical result, efficient convergence of iterative solution indicates a self-consistent tendency that a true PDF solution is convinced as a counterpart of genuine chi-data, provided that a background correction function is iteratively solved using an extended algorithm of MEPP (Matched EXAFS PDF Projection) under development

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

International Nuclear Information System (INIS)

Suo, Tongchuan; Whitmore, Mark D.

2014-01-01

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

A self-consistent semiclassical sum rule approach to the average properties of giant resonances

International Nuclear Information System (INIS)

Li Guoqiang; Xu Gongou

1990-01-01

The average energies of isovector giant resonances and the widths of isoscalar giant resonances are evaluated with the help of a self-consistent semiclassical Sum rule approach. The comparison of the present results with the experimental ones justifies the self-consistent semiclassical sum rule approach to the average properties of giant resonances

Outlook of multiple time and spatial scale simulation for understanding self-organizing phenomena in plasmas

International Nuclear Information System (INIS)

Hayashi, Takaya; Horiuchi, Ritoku; Watanabe, Kunihiko; Sato, Tetsuya

2003-01-01

The importance of the methodology of computer simulation has been recognized in plasma physics since the early era of computer evolution. In particular, the goal of simulation in this research field has been characterized by attempts to treat phenomena in a self-consistent manner as much as possible. Owing to the astonishing progress in recent supercomputer technology, we are now standing on a doorway to open a new stage in the simulation research in this direction, that is, an execution of multi-layer model simulation to understand complex phenomena in plasmas. (author)

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

International Nuclear Information System (INIS)

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

1993-01-01

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

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

Science.gov (United States)

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

2017-12-01

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

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

International Nuclear Information System (INIS)

Renatino, M.M.B.

1983-01-01

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

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

CERN Document Server

Scholl-Paschinger, E; Kahl, G

2004-01-01

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

Langevin dynamics of A+A reactions in one dimension

International Nuclear Information System (INIS)

Sancho, J M; Romero, A H; Lacasta, A M; Lindenberg, Katja

2007-01-01

We propose a set of Langevin equations of motion together with a reaction rule for the study of binary reactions. Our scheme is designed to address this problem for arbitrary friction γ and temperature T. It easily accommodates the inclusion of a substrate potential, and it lends itself to straightforward numerical integration. We test this approach on diffusion-limited (γ → ∞) as well as ballistic (γ = 0) A+A → P reactions for which there are extensive exact and approximate theoretical results as well as extensive Monte Carlo results. We reproduce the known results using our integration scheme, and also present new results for the ballistic reactions

A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers

KAUST Repository

Padmanabhan, Poornima; Martinez-Veracoechea, Francisco J.; Araque, Juan C.; Escobedo, Fernando A.

2012-01-01

compositions, self-consistent field theory predicts the formation of a gyroid phase although particle-based simulations show that three phases compete: the gyroid phase, a disordered cocontinuous phase, and the cylinder phase, all having free energies within

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

International Nuclear Information System (INIS)

Johnson, M.B.

1981-01-01

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

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

Science.gov (United States)

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

2011-02-01

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

Final Report Fermionic Symmetries and Self consistent Shell Model

International Nuclear Information System (INIS)

Zamick, Larry

2008-01-01

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

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.

Correlations and self-consistency in pion scattering. II

International Nuclear Information System (INIS)

Johnson, M.B.; Keister, B.D.

1978-01-01

In an attempt to overcome certain difficulties of summing higher order processes in pion multiple scattering theories, a new, systematic expansion for the interaction of a pion in nuclear matter is derived within the context of the Foldy-Walecka theory, incorporating nucleon-nucleon correlations and an idea of self-consistency. The first two orders in the expansion are evaluated as a function of the nonlocality range; the expansion appears to be rapidly converging, in contrast to expansion schemes previously examined. (Auth.)

Mean-field theory and self-consistent dynamo modeling

International Nuclear Information System (INIS)

Yoshizawa, Akira; Yokoi, Nobumitsu

2001-12-01

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

Screening effects in a polyelectrolyte brush: self-consistent-field theory

NARCIS (Netherlands)

Zhulina, E.B.; Klein Wolterink, J.; Borisov, O.V.

2000-01-01

We have developed an analytical self-consistent-field (SCF) theory describing conformations of weakly charged polyelectrolyte chains tethered to the solid-liquid interface and immersed in a solution of low molecular weight salt. Depending on the density of grafting of the polyelectrolytes to the

Deductive multiscale simulation using order parameters

Science.gov (United States)

Ortoleva, Peter J.

2017-05-16

Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.

Generation of static solutions of the self-consistent system of Einstein-Maxwell equations

International Nuclear Information System (INIS)

Anchikov, A.M.; Daishev, R.A.

1988-01-01

A theorem is proved, according to which to each solution of the Einstein equations with an arbitrary momentum-energy tensor in the right hand side there corresponds a static solution of the self-consistent system of Einstein-Maxwell equations. As a consequence of this theorem, a method is established of generating static solutions of the self-consistent system of Einstein-Maxwell equations with a charged grain as a source of vacuum solutions of the Einstein equations

A new self-consistent model for thermodynamics of binary solutions

Czech Academy of Sciences Publication Activity Database

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

2015-01-01

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

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

Science.gov (United States)

Ismail-Beigi, Sohrab

2017-09-27

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

Renormalization of self-consistent approximation schemes at finite temperature. II. Applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, Hendrik van; Knoll, Joern

2002-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, devised in the first paper of this series, are applied to first example cases of φ 4 theory. In addition to the tadpole (Hartree) approximation, as a novel part the numerical solutions are presented, which include the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or the two-particle irreducible effective action concept

Renormalization of self-consistent approximation schemes at finite temperature II: applications to the sunset diagram

International Nuclear Information System (INIS)

Hees, H. van; Knoll, J.

2001-01-01

The theoretical concepts for the renormalization of self-consistent Dyson resummations, deviced in the first paper of this series, are applied to first example cases for the φ 4 -theory. Besides the tadpole (Hartree) approximation as a novel part the numerical solutions are presented which includes the sunset self-energy diagram into the self-consistent scheme based on the Φ-derivable approximation or 2PI effective action concept. (orig.)

The q-deformed mKP hierarchy with self-consistent sources, Wronskian solutions and solitons

International Nuclear Information System (INIS)

Lin Runliang; Peng Hua; Manas, Manuel

2010-01-01

Based on the eigenfunction symmetry constraint of the q-deformed modified KP hierarchy, a q-deformed mKP hierarchy with self-consistent sources (q-mKPHSCSs) is constructed. The q-mKPHSCSs contain two types of q-deformed mKP equation with self-consistent sources. By the combination of the dressing method and the method of variation of constants, a generalized dressing approach is proposed to solve the q-deformed KP hierarchy with self-consistent sources (q-KPHSCSs). Using the gauge transformation between the q-KPHSCSs and the q-mKPHSCSs, the q-deformed Wronskian solutions for the q-KPHSCSs and the q-mKPHSCSs are obtained. The one-soliton solutions for the q-deformed KP (mKP) equation with a source are given explicitly.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Vijaykumar, Adithya, E-mail: vijaykumar@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands); van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Bolhuis, Peter G. [van ’t Hoff Institute for Molecular Sciences, University of Amsterdam, P.O. Box 94157, 1090 GD Amsterdam (Netherlands); Rein ten Wolde, Pieter, E-mail: p.t.wolde@amolf.nl [FOM Institute AMOLF, Science Park 104, 1098 XG Amsterdam (Netherlands)

2015-12-07

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level.

Combining molecular dynamics with mesoscopic Green’s function reaction dynamics simulations

International Nuclear Information System (INIS)

Vijaykumar, Adithya; Bolhuis, Peter G.; Rein ten Wolde, Pieter

2015-01-01

In many reaction-diffusion processes, ranging from biochemical networks, catalysis, to complex self-assembly, the spatial distribution of the reactants and the stochastic character of their interactions are crucial for the macroscopic behavior. The recently developed mesoscopic Green’s Function Reaction Dynamics (GFRD) method enables efficient simulation at the particle level provided the microscopic dynamics can be integrated out. Yet, many processes exhibit non-trivial microscopic dynamics that can qualitatively change the macroscopic behavior, calling for an atomistic, microscopic description. We propose a novel approach that combines GFRD for simulating the system at the mesoscopic scale where particles are far apart, with a microscopic technique such as Langevin dynamics or Molecular Dynamics (MD), for simulating the system at the microscopic scale where reactants are in close proximity. This scheme defines the regions where the particles are close together and simulated with high microscopic resolution and those where they are far apart and simulated with lower mesoscopic resolution, adaptively on the fly. The new multi-scale scheme, called MD-GFRD, is generic and can be used to efficiently simulate reaction-diffusion systems at the particle level

Negative self-regard at work – Frustrating the need for self-enhancement and self-consistency

Directory of Open Access Journals (Sweden)

Marcus Credé

2003-10-01

Full Text Available A positive and consistent sense of self is a key requirement for psychological well-being. Thirteen South African police officers and five police psychologists were interviewed to investigate the prevalence of negative social feedback received by officers and the consequences of such feedback on their sense of self. Negative social feedback and perceived lack of support from police management, courts, and government were widely prevalent and were seen to impact strongly on police officers. Officers had a largely negative view of themselves, their organisation, and the social context in which they operated. They engaged in dysfunctional and self-destructive behaviour and experienced significant discrepancies between their work and non-work selves. Opsomming Aanduidings uit die literatuur is dat navorsing aangaande bevoegdheidsevaluering gebrekkig is aan ’n teoretiese ondertoon. Ondersoek word ingestel na die kognitiewe prosesse wat plaasvind gedurende beoordeling wat aanduidend kan wees van die hoë persentasie variansie tussen evalueerders. Die beginsels van vyf verskillende kognitiewe teorieë word bespreek om moontlike verklarings te ondersoek, naamlik kognitiewe keuse-, kognitiewe evaluering-, sosiaal kognitieweteorieë, meta-kognitiewe- en die nuwe paradigma- benaderings.

Deriving Langevin equations in curved spacetime

International Nuclear Information System (INIS)

Ramos, Rudnei O.; Tavares, Romulo F.

2013-01-01

Full text: Warm inflation is an inflationary scenario where the interactions between the inflaton and other degrees of freedom are considered. The effective equation of motion for the inflaton is in general of the form of a Langevin equation, that includes both quantum and thermal effects and where these effects manifest in the form of dissipation and stochastic noise terms, which are related by a generalized fluctuation-dissipation relation. The dissipation term is related to the interactions of the inflaton with other degrees of freedom of the thermal bath that can be obtained from the appropriate Feynman propagators. As the inflaton evolves into an expanding metric, these effects have to be taken into account when calculating the Green functions and consequently the Feynman propagators. In this work we present the considerations that must be made to calculate the Green functions in curved space (expanding metric) and in the presence of radiation in order to proper derive the effective evolution of the inflaton in the warm-inflation scenario. (author)

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium.

Science.gov (United States)

Ceccato, Alessandro; Frezzato, Diego

2018-02-14

The chemical Langevin equation and the associated chemical Fokker-Planck equation are well-known continuous approximations of the discrete stochastic evolution of reaction networks. In this work, we show that these approximations suffer from a physical inconsistency, namely, the presence of nonphysical probability currents at the thermal equilibrium even for closed and fully detailed-balanced kinetic schemes. An illustration is given for a model case.

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

Science.gov (United States)

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

2018-03-01

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

Tunneling in a self-consistent dynamic image potential

International Nuclear Information System (INIS)

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

1991-01-01

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

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

International Nuclear Information System (INIS)

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

2012-01-01

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

Approximations for transport parameters and self-averaging properties for point-like injections in heterogeneous media

International Nuclear Information System (INIS)

Eberhard, Jens

2004-01-01

We focus on transport parameters in heterogeneous media with a flow modelled by an ensemble of periodic and Gaussian random fields. The parameters are determined by ensemble averages. We study to what extent these averages represent the behaviour in a single realization. We calculate the centre-of-mass velocity and the dispersion coefficient using approximations based on a perturbative expansion for the transport equation, and on the iterative solution of the Langevin equation. Compared with simulations, the perturbation theory reproduces the numerical results only poorly, whereas the iterative solution yields good results. Using these approximations, we investigate the self-averaging properties. The ensemble average of the velocity characterizes the behaviour of a realization for large times in both ensembles. The dispersion coefficient is not self-averaging in the ensemble of periodic fields. For the Gaussian ensemble the asymptotic dispersion coefficient is self-averaging. For finite times, however, the fluctuations are so large that the average does not represent the behaviour in a single realization

Self-consistent determination of the spike-train power spectrum in a neural network with sparse connectivity

Directory of Open Access Journals (Sweden)

Benjamin eDummer

2014-09-01

Full Text Available A major source of random variability in cortical networks is the quasi-random arrival of presynaptic action potentials from many other cells. In network studies as well as in the study of the response properties of single cells embedded in a network, synaptic background input is often approximated by Poissonian spike trains. However, the output statistics of the cells is in most cases far from being Poisson. This is inconsistent with the assumption of similar spike-train statistics for pre- and postsynaptic cells in a recurrent network. Here we tackle this problem for the popular class of integrate-and-fire neurons and study a self-consistent statistics of input and output spectra of neural spike trains. Instead of actually using a large network, we use an iterative scheme, in which we simulate a single neuron over several generations. In each of these generations, the neuron is stimulated with surrogate stochastic input that has a similar statistics as the output of the previous generation. For the surrogate input, we employ two distinct approximations: (i a superposition of renewal spike trains with the same interspike interval density as observed in the previous generation and (ii a Gaussian current with a power spectrum proportional to that observed in the previous generation. For input parameters that correspond to balanced input in the network, both the renewal and the Gaussian iteration procedure converge quickly and yield comparable results for the self-consistent spike-train power spectrum. We compare our results to large-scale simulations of a random sparsely connected network of leaky integrate-and-fire neurons (Brunel, J. Comp. Neurosci. 2000 and show that in the asynchronous regime close to a state of balanced synaptic input from the network, our iterative schemes provide excellent approximations to the autocorrelation of spike trains in the recurrent network.

Langevin dynamics encapsulate the microscopic and emergent macroscopic properties of midge swarms

Science.gov (United States)

2018-01-01

In contrast to bird flocks, fish schools and animal herds, midge swarms maintain cohesion but do not possess global order. High-speed imaging techniques are now revealing that these swarms have surprising properties. Here, I show that simple models found on the Langevin equation are consistent with this wealth of recent observations. The models predict correctly that large accelerations, exceeding 10 g, will be common and they predict correctly the coexistence of core condensed phases surrounded by dilute vapour phases. The models also provide new insights into the influence of environmental conditions on swarm dynamics. They predict that correlations between midges increase the strength of the effective force binding the swarm together. This may explain why such correlations are absent in laboratory swarms but present in natural swarms which contend with the wind and other disturbances. Finally, the models predict that swarms have fluid-like macroscopic mechanical properties and will slosh rather than slide back and forth after being abruptly displaced. This prediction offers a promising avenue for future experimentation that goes beyond current quasi-static testing which has revealed solid-like responses. PMID:29298958

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-06-13

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-12-15

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

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

International Nuclear Information System (INIS)

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

2011-01-01

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

Self-consistent determination of quasiparticle properties in nuclear matter

International Nuclear Information System (INIS)

Oset, E.; Palanques-Mestre, A.

1981-01-01

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

A self consistent study of the phase transition in the scalar electroweak theory at finite temperature

International Nuclear Information System (INIS)

Kerres, U.; Mack, G.; Palma, G.

1994-12-01

We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. (orig.)

A self consistent study of the phase transition in the scalar electroweak theory at finite temperature

International Nuclear Information System (INIS)

Kerres, U.

1995-01-01

We propose the study of the phase transition in the scalar electroweak theory at finite temperature by a two-step method. It combines i) dimensional reduction to a 3-dimensional lattice theory via perturbative blockspin transformation, and ii) either further real space renormalization group transformations, or solution of gap equations, for the 3d lattice theory. A gap equation can be obtained by using the Peierls inequality to find the best quadratic approximation to the 3d action. This method avoids the lack of self consistency of the usual treatments which do not separate infrared and UV-problems by introduction of a lattice cutoff. The effective 3d lattice action could also be used in computer simulations. ((orig.))

Self-consistent mean field theory studies of the thermodynamics and quantum spin dynamics of magnetic Skyrmions.

Science.gov (United States)

Wieser, R

2017-05-04

A self-consistent mean field theory is introduced and used to investigate the thermodynamics and spin dynamics of an S  =  1 quantum spin system with a magnetic Skyrmion. The temperature dependence of the Skyrmion profile as well as the phase diagram are calculated. In addition, the spin dynamics of a magnetic Skyrmion is described by solving the time dependent Schrödinger equation with additional damping term. The Skyrmion annihilation process driven by an electric field is used to compare the trajectories of the quantum mechanical simulation with a semi-classical description for the spin expectation values using a differential equation similar to the classical Landau-Lifshitz-Gilbert equation.

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

International Nuclear Information System (INIS)

Gatti, R; UhlIk, F; Montalenti, F

2008-01-01

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

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

International Nuclear Information System (INIS)

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

1989-12-01

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

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

International Nuclear Information System (INIS)

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

1998-01-01

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

Power-law Exponent in Multiplicative Langevin Equation with Temporally Correlated Noise

Science.gov (United States)

Morita, Satoru

2018-05-01

Power-law distributions are ubiquitous in nature. Random multiplicative processes are a basic model for the generation of power-law distributions. For discrete-time systems, the power-law exponent is known to decrease as the autocorrelation time of the multiplier increases. However, for continuous-time systems, it is not yet clear how the temporal correlation affects the power-law behavior. Herein, we analytically investigated a multiplicative Langevin equation with colored noise. We show that the power-law exponent depends on the details of the multiplicative noise, in contrast to the case of discrete-time systems.

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

International Nuclear Information System (INIS)

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

1989-01-01

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

Secondary electron emission and self-consistent charge transport in semi-insulating samples

Energy Technology Data Exchange (ETDEWEB)

Fitting, H.-J. [Institute of Physics, University of Rostock, Universitaetsplatz 3, D-18051 Rostock (Germany); Touzin, M. [Unite Materiaux et Transformations, UMR CNRS 8207, Universite de Lille 1, F-59655 Villeneuve d' Ascq (France)

2011-08-15

Electron beam induced self-consistent charge transport and secondary electron emission (SEE) in insulators are described by means of an electron-hole flight-drift model (FDM) now extended by a certain intrinsic conductivity (c) and are implemented by an iterative computer simulation. Ballistic secondary electrons (SE) and holes, their attenuation to drifting charge carriers, and their recombination, trapping, and field- and temperature-dependent detrapping are included. As a main result the time dependent ''true'' secondary electron emission rate {delta}(t) released from the target material and based on ballistic electrons and the spatial distributions of currents j(x,t), charges {rho}(x,t), field F(x,t), and potential V(x,t) are obtained where V{sub 0} = V(0,t) presents the surface potential. The intrinsic electronic conductivity limits the charging process and leads to a conduction sample current to the support. In that case the steady-state total SE yield will be fixed below the unit: i.e., {sigma} {eta} + {delta} < 1.

A self-consistency check for unitary propagation of Hawking quanta

Science.gov (United States)

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

2017-11-01

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

Non linear self consistency of microtearing modes

International Nuclear Information System (INIS)

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

1987-01-01

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

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

NARCIS (Netherlands)

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

2009-01-01

Self-consistent field theory is applied to model the structure and stability of polyelectrolyte complex micelles with incorporated protein (molten globule) molecules in the core. The electrostatic interactions that drive the micelle formation are mimicked by nearest-neighbor interactions using

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

Directory of Open Access Journals (Sweden)

Michael Brown

2015-11-01

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

Modeling self-consistent multi-class dynamic traffic flow

Science.gov (United States)

Cho, Hsun-Jung; Lo, Shih-Ching

2002-09-01

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

Ultraprecision XY stage using a hybrid bolt-clamped Langevin-type ultrasonic linear motor for continuous motion.

Science.gov (United States)

Lee, Dong-Jin; Lee, Sun-Kyu

2015-01-01

This paper presents a design and control system for an XY stage driven by an ultrasonic linear motor. In this study, a hybrid bolt-clamped Langevin-type ultrasonic linear motor was manufactured and then operated at the resonance frequency of the third longitudinal and the sixth lateral modes. These two modes were matched through the preload adjustment and precisely tuned by the frequency matching method based on the impedance matching method with consideration of the different moving weights. The XY stage was evaluated in terms of position and circular motion. To achieve both fine and stable motion, the controller consisted of a nominal characteristics trajectory following (NCTF) control for continuous motion, dead zone compensation, and a switching controller based on the different NCTFs for the macro- and micro-dynamics regimes. The experimental results showed that the developed stage enables positioning and continuous motion with nanometer-level accuracy.

Self-Consistent Theory of Shot Noise Suppression in Ballistic Conductors

Science.gov (United States)

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

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

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...... in principle also be used for general geometries in three-dimensional superconductors....

Self-consistent model calculations of the ordered S-matrix and the cylinder correction

International Nuclear Information System (INIS)

Millan, J.

1977-11-01

The multiperipheral ordered bootstrap of Rosenzweig and Veneziano is studied by using dual triple Regge couplings exhibiting the required threshold behavior. In the interval -0.5 less than or equal to t less than or equal to 0.8 GeV 2 self-consistent reggeon couplings and propagators are obtained for values of Regge slopes and intercepts consistent with the physical values for the leading natural-parity Regge trajectories. Cylinder effects on planar pole positions and couplings are calculated. By use of an unsymmetrical planar π--rho reggeon loop model, self-consistent solutions are obtained for the unnatural-parity mesons in the interval -0.5 less than or equal to t less than or equal to 0.6 GeV 2 . The effects of other Regge poles being neglected, the model gives a value of the π--eta splitting consistent with experiment. 24 figures, 1 table, 25 references

Synchronous Parallel Emulation and Discrete Event Simulation System with Self-Contained Simulation Objects and Active Event Objects

Science.gov (United States)

Steinman, Jeffrey S. (Inventor)

1998-01-01

The present invention is embodied in a method of performing object-oriented simulation and a system having inter-connected processor nodes operating in parallel to simulate mutual interactions of a set of discrete simulation objects distributed among the nodes as a sequence of discrete events changing state variables of respective simulation objects so as to generate new event-defining messages addressed to respective ones of the nodes. The object-oriented simulation is performed at each one of the nodes by assigning passive self-contained simulation objects to each one of the nodes, responding to messages received at one node by generating corresponding active event objects having user-defined inherent capabilities and individual time stamps and corresponding to respective events affecting one of the passive self-contained simulation objects of the one node, restricting the respective passive self-contained simulation objects to only providing and receiving information from die respective active event objects, requesting information and changing variables within a passive self-contained simulation object by the active event object, and producing corresponding messages specifying events resulting therefrom by the active event objects.

Two-particle self-consistent approach to unconventional superconductivity

Energy Technology Data Exchange (ETDEWEB)

Otsuki, Junya [Department of Physics, Tohoku University, Sendai (Japan); Theoretische Physik III, Zentrum fuer Elektronische Korrelationen und Magnetismus, Universitaet Augsburg (Germany)

2013-07-01

A non-perturbative approach to unconventional superconductivity is developed based on the idea of the two-particle self-consistent (TPSC) theory. An exact sum-rule which the momentum-dependent pairing susceptibility satisfies is derived. Effective pairing interactions between quasiparticles are determined so that an approximate susceptibility should fulfill this sum-rule, in which fluctuations belonging to different symmetries mix at finite momentum. The mixing leads to a suppression of the d{sub x{sup 2}-y{sup 2}} pairing close to the half-filling, resulting in a maximum of T{sub c} away from half-filling.

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

International Nuclear Information System (INIS)

Lovesey, S.W.

1980-03-01

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

Matrix method for acoustic levitation simulation.

Science.gov (United States)

Andrade, Marco A B; Perez, Nicolas; Buiochi, Flavio; Adamowski, Julio C

2011-08-01

A matrix method is presented for simulating acoustic levitators. A typical acoustic levitator consists of an ultrasonic transducer and a reflector. The matrix method is used to determine the potential for acoustic radiation force that acts on a small sphere in the standing wave field produced by the levitator. The method is based on the Rayleigh integral and it takes into account the multiple reflections that occur between the transducer and the reflector. The potential for acoustic radiation force obtained by the matrix method is validated by comparing the matrix method results with those obtained by the finite element method when using an axisymmetric model of a single-axis acoustic levitator. After validation, the method is applied in the simulation of a noncontact manipulation system consisting of two 37.9-kHz Langevin-type transducers and a plane reflector. The manipulation system allows control of the horizontal position of a small levitated sphere from -6 mm to 6 mm, which is done by changing the phase difference between the two transducers. The horizontal position of the sphere predicted by the matrix method agrees with the horizontal positions measured experimentally with a charge-coupled device camera. The main advantage of the matrix method is that it allows simulation of non-symmetric acoustic levitators without requiring much computational effort.

Communication: A difference density picture for the self-consistent field ansatz

Energy Technology Data Exchange (ETDEWEB)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J., E-mail: toddjmartinez@gmail.com [Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States)

2016-04-07

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

International Nuclear Information System (INIS)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-01-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this “difference self-consistent field (dSCF)” picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TERACHEM SCF implementation.

Communication: A difference density picture for the self-consistent field ansatz

Science.gov (United States)

Parrish, Robert M.; Liu, Fang; Martínez, Todd J.

2016-04-01

We formulate self-consistent field (SCF) theory in terms of an interaction picture where the working variable is the difference density matrix between the true system and a corresponding superposition of atomic densities. As the difference density matrix directly represents the electronic deformations inherent in chemical bonding, this "difference self-consistent field (dSCF)" picture provides a number of significant conceptual and computational advantages. We show that this allows for a stable and efficient dSCF iterative procedure with wholly single-precision Coulomb and exchange matrix builds. We also show that the dSCF iterative procedure can be performed with aggressive screening of the pair space. These approximations are tested and found to be accurate for systems with up to 1860 atoms and >10 000 basis functions, providing for immediate overall speedups of up to 70% in the heavily optimized TeraChem SCF implementation.

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

International Nuclear Information System (INIS)

von Barth, U.; Holm, B.

1996-01-01

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

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

International Nuclear Information System (INIS)

Ruehl, W.

1986-01-01

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

Correlation functions for the fractional generalized Langevin equation in the presence of internal and external noise

International Nuclear Information System (INIS)

Sandev, Trifce; Metzler, Ralf; Tomovski, Živorad

2014-01-01

We study generalized fractional Langevin equations in the presence of a harmonic potential. General expressions for the mean velocity and particle displacement, the mean squared displacement, position and velocity correlation functions, as well as normalized displacement correlation function are derived. We report exact results for the cases of internal and external friction, that is, when the driving noise is either internal and thus the fluctuation-dissipation relation is fulfilled or when the noise is external. The asymptotic behavior of the generalized stochastic oscillator is investigated, and the case of high viscous damping (overdamped limit) is considered. Additional behaviors of the normalized displacement correlation functions different from those for the regular damped harmonic oscillator are observed. In addition, the cases of a constant external force and the force free case are obtained. The validity of the generalized Einstein relation for this process is discussed. The considered fractional generalized Langevin equation may be used to model anomalous diffusive processes including single file-type diffusion

AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation.

Science.gov (United States)

Koehl, Patrice; Delarue, Marc

2010-02-14

The Poisson-Boltzmann (PB) formalism is among the most popular approaches to modeling the solvation of molecules. It assumes a continuum model for water, leading to a dielectric permittivity that only depends on position in space. In contrast, the dipolar Poisson-Boltzmann-Langevin (DPBL) formalism represents the solvent as a collection of orientable dipoles with nonuniform concentration; this leads to a nonlinear permittivity function that depends both on the position and on the local electric field at that position. The differences in the assumptions underlying these two models lead to significant differences in the equations they generate. The PB equation is a second order, elliptic, nonlinear partial differential equation (PDE). Its response coefficients correspond to the dielectric permittivity and are therefore constant within each subdomain of the system considered (i.e., inside and outside of the molecules considered). While the DPBL equation is also a second order, elliptic, nonlinear PDE, its response coefficients are nonlinear functions of the electrostatic potential. Many solvers have been developed for the PB equation; to our knowledge, none of these can be directly applied to the DPBL equation. The methods they use may adapt to the difference; their implementations however are PBE specific. We adapted the PBE solver originally developed by Holst and Saied [J. Comput. Chem. 16, 337 (1995)] to the problem of solving the DPBL equation. This solver uses a truncated Newton method with a multigrid preconditioner. Numerical evidences suggest that it converges for the DPBL equation and that the convergence is superlinear. It is found however to be slow and greedy in memory requirement for problems commonly encountered in computational biology and computational chemistry. To circumvent these problems, we propose two variants, a quasi-Newton solver based on a simplified, inexact Jacobian and an iterative self-consistent solver that is based directly on the PBE

Simulating the SU(2) sector of the standard model with dynamical fermions

International Nuclear Information System (INIS)

Lee, I. Hsiu.

1988-01-01

The two-generation SU(2) sector of the standard model with zero Yukawa couplings is studied on the lattice. The results from analytic studies and simulations with quenched fermions are reviewed. The methods and results of a Langevin simulation with dynamical fermions are presented. Implications for the strongly coupled standard model are mentioned. 23 refs

Generalized Langevin equation with colored noise description of the stochastic oscillations of accretion disks

International Nuclear Information System (INIS)

Harko, Tiberiu; Leung, Chun Sing; Mocanu, Gabriela

2014-01-01

We consider a description of the stochastic oscillations of the general relativistic accretion disks around compact astrophysical objects interacting with their external medium based on a generalized Langevin equation with colored noise and on the fluctuation-dissipation theorems. The former accounts for the general memory and retarded effects of the frictional force. The presence of the memory effects influences the response of the disk to external random interactions, and it modifies the dynamical behavior of the disk, as well as the energy dissipation processes. The generalized Langevin equation of the motion of the disk in the vertical direction is studied numerically, and the vertical displacements, velocities, and luminosities of the stochastically perturbed disks are explicitly obtained for both the Schwarzschild and the Kerr cases. The power spectral distribution of the disk luminosity is also obtained. As a possible astrophysical application of the formalism we investigate the possibility that the intra-day variability of the active galactic nuclei may be due to the stochastic disk instabilities. The perturbations due to colored/nontrivially correlated noise induce a complicated disk dynamics, which could explain some astrophysical observational features related to disk variability. (orig.)

Generalized Langevin equation with colored noise description of the stochastic oscillations of accretion disks

Energy Technology Data Exchange (ETDEWEB)

Harko, Tiberiu [University College London, Department of Mathematics, London (United Kingdom); Leung, Chun Sing [Polytechnic University, Department of Applied Mathematics, Hong Kong (China); Mocanu, Gabriela [Babes-Bolyai University, Faculty of Physics, Cluj-Napoca (Romania)

2014-05-15

We consider a description of the stochastic oscillations of the general relativistic accretion disks around compact astrophysical objects interacting with their external medium based on a generalized Langevin equation with colored noise and on the fluctuation-dissipation theorems. The former accounts for the general memory and retarded effects of the frictional force. The presence of the memory effects influences the response of the disk to external random interactions, and it modifies the dynamical behavior of the disk, as well as the energy dissipation processes. The generalized Langevin equation of the motion of the disk in the vertical direction is studied numerically, and the vertical displacements, velocities, and luminosities of the stochastically perturbed disks are explicitly obtained for both the Schwarzschild and the Kerr cases. The power spectral distribution of the disk luminosity is also obtained. As a possible astrophysical application of the formalism we investigate the possibility that the intra-day variability of the active galactic nuclei may be due to the stochastic disk instabilities. The perturbations due to colored/nontrivially correlated noise induce a complicated disk dynamics, which could explain some astrophysical observational features related to disk variability. (orig.)

Generalized Langevin equation with colored noise description of the stochastic oscillations of accretion disks

Science.gov (United States)

Harko, Tiberiu; Leung, Chun Sing; Mocanu, Gabriela

2014-05-01

We consider a description of the stochastic oscillations of the general relativistic accretion disks around compact astrophysical objects interacting with their external medium based on a generalized Langevin equation with colored noise and on the fluctuation-dissipation theorems. The former accounts for the general memory and retarded effects of the frictional force. The presence of the memory effects influences the response of the disk to external random interactions, and it modifies the dynamical behavior of the disk, as well as the energy dissipation processes. The generalized Langevin equation of the motion of the disk in the vertical direction is studied numerically, and the vertical displacements, velocities, and luminosities of the stochastically perturbed disks are explicitly obtained for both the Schwarzschild and the Kerr cases. The power spectral distribution of the disk luminosity is also obtained. As a possible astrophysical application of the formalism we investigate the possibility that the intra-day variability of the active galactic nuclei may be due to the stochastic disk instabilities. The perturbations due to colored/nontrivially correlated noise induce a complicated disk dynamics, which could explain some astrophysical observational features related to disk variability.

Convective Self-Aggregation in Numerical Simulations: A Review

Science.gov (United States)

Wing, Allison A.; Emanuel, Kerry; Holloway, Christopher E.; Muller, Caroline

Organized convection in the tropics occurs across a range of spatial and temporal scales and strongly influences cloud cover and humidity. One mode of organization found is ``self-aggregation,'' in which moist convection spontaneously organizes into one or several isolated clusters despite spatially homogeneous boundary conditions and forcing. Self-aggregation is driven by interactions between clouds, moisture, radiation, surface fluxes, and circulation, and occurs in a wide variety of idealized simulations of radiative-convective equilibrium. Here we provide a review of convective self-aggregation in numerical simulations, including its character, causes, and effects. We describe the evolution of self-aggregation including its time and length scales and the physical mechanisms leading to its triggering and maintenance, and we also discuss possible links to climate and climate change.

Nonlinear and self-consistent treatment of ECRH

Energy Technology Data Exchange (ETDEWEB)

Tsironis, C.; Vlahos, L.

2005-07-01

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

Nonlinear and self-consistent treatment of ECRH

International Nuclear Information System (INIS)

Tsironis, C.; Vlahos, L.

2005-01-01

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

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

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.

Simulations about self-absorption of tritium in titanium tritide and the energy deposition in a silicon Schottky barrier diode

International Nuclear Information System (INIS)

Li, Hao; Liu, Yebing; Hu, Rui; Yang, Yuqing; Wang, Guanquan; Zhong, Zhengkun; Luo, Shunzhong

2012-01-01

Simulations on the self-absorption of tritium electrons in titanium tritide films and the energy deposition in a silicon Schottky barrier diode are carried out using the Geant4 radiation transport toolkit. Energy consumed in each part of the Schottky radiovoltaic battery is simulated to give a clue about how to make the battery work better. The power and energy-conversion efficiency of the tritium silicon Schottky radiovoltaic battery in an optimized design are simulated. Good consistency with experiments is obtained. - Highlights: ► Simulation of the energy conversion inside the radiovoltaic battery is carried out. ► Energy-conversion efficiency in the simulation shows good consistency with experimental result. ► Inadequacy of the present configuration is studied in this work and improvements are proposed.

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Self-consistent field theory of polymer-ionic molecule complexation

OpenAIRE

Nakamura, Issei; Shi, An-Chang

2010-01-01

A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending...

Self-consistent equilibria in cylindrical reversed-field pinch

International Nuclear Information System (INIS)

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

1995-03-01

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

Design and simulation of self-biased circulators in the ultra high frequency band

International Nuclear Information System (INIS)

Wang Jianwei; Geiler, Anton; Mistry, Perhaad; Kaeli, David R.; Harris, Vincent G.; Vittoria, Carmine

2012-01-01

Theoretical models were developed to design self-biased Y-junction circulators operating at ultra high frequency (UHF). The proposed circulator designs consist of insulating nanowires of yttrium iron garnet (YIG) embedded in high permittivity barium–strontium titanate (BSTO) substrates. A design with as many as 10 5 or greater wires may be considered in its entirety to determine the electromagnetic scattering S-parameters of a circulator design, thus helping to mitigate the computational limitations of the available finite element method (FEM) tools. The approach seeks to represent the nanowires and the BSTO substrate by an equivalent medium with effective properties inclusive of the average saturation magnetization, dynamic demagnetizing fields, and permittivity. The effective medium approach was validated in comparison with the FEM models. Using the proposed approach, a self-biased junction circulator consisting of YIG nanowires embedded in a BSTO substrate was designed and simulated in which the center frequency insertion loss was calculated to be as low as 0.16 dB with isolation of −42.3 dB at 1 GHz. The 20 dB bandwidth was calculated to be 50 MHz. These results suggest that practical self-biased circulators at the UHF band are feasible. - Highlights: ► Presented a self-biased Y-junction circulator topology on composite substrate with YIG nanowires and high permittivity BSTO. ► Developed an equivalent model to characterize the composite substrate. ► Designed a self-biased junction circulator consisting of YIG nanowires embedded in a BSTO substrate at 1 GHz.

Self-Consistent Sources Extensions of Modified Differential-Difference KP Equation

Science.gov (United States)

Gegenhasi; Li, Ya-Qian; Zhang, Duo-Duo

2018-04-01

In this paper, we investigate a modified differential-difference KP equation which is shown to have a continuum limit into the mKP equation. It is also shown that the solution of the modified differential-difference KP equation is related to the solution of the differential-difference KP equation through a Miura transformation. We first present the Grammian solution to the modified differential-difference KP equation, and then produce a coupled modified differential-difference KP system by applying the source generation procedure. The explicit N-soliton solution of the resulting coupled modified differential-difference system is expressed in compact forms by using the Grammian determinant and Casorati determinant. We also construct and solve another form of the self-consistent sources extension of the modified differential-difference KP equation, which constitutes a Bäcklund transformation for the differential-difference KP equation with self-consistent sources. Supported by the National Natural Science Foundation of China under Grant Nos. 11601247 and 11605096, the Natural Science Foundation of Inner Mongolia Autonomous Region under Grant Nos. 2016MS0115 and 2015MS0116 and the Innovation Fund Programme of Inner Mongolia University No. 20161115

A self-consistent model of an isothermal tokamak

Science.gov (United States)

McNamara, Steven; Lilley, Matthew

2014-10-01

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

Self-consistent electronic-structure calculations for interface geometries

International Nuclear Information System (INIS)

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

1992-01-01

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

Brownian motion of classical spins: Anomalous dissipation and generalized Langevin equation

Science.gov (United States)

Bandyopadhyay, Malay; Jayannavar, A. M.

2017-10-01

In this work, we derive the Langevin equation (LE) of a classical spin interacting with a heat bath through momentum variables, starting from the fully dynamical Hamiltonian description. The derived LE with anomalous dissipation is analyzed in detail. The obtained LE is non-Markovian with multiplicative noise terms. The concomitant dissipative terms obey the fluctuation-dissipation theorem. The Markovian limit correctly produces the Kubo and Hashitsume equation. The perturbative treatment of our equations produces the Landau-Lifshitz equation and the Seshadri-Lindenberg equation. Then we derive the Fokker-Planck equation corresponding to LE and the concept of equilibrium probability distribution is analyzed.

Dissipation of the tilting degree of freedom in heavy-ion-induced fission from four-dimensional Langevin dynamics

Energy Technology Data Exchange (ETDEWEB)

Nadtochy, P.N. [Omsk State Technical University, Omsk (Russian Federation); Ryabov, E.G.; Cheredov, A.V.; Adeev, G.D. [Omsk State University, Omsk (Russian Federation)

2016-10-15

A stochastic approach based on four-dimensional Langevin fission dynamics is applied to the calculation of a wide set of experimental observables of excited compound nuclei from {sup 199}Pb to {sup 248}Cf formed in reactions induced by heavy ions. In the model under investigation, the tilting degree of freedom (K coordinate) representing the projection of the total angular momentum onto the symmetry axis of the nucleus is taken into account in addition to three collective shape coordinates introduced on the basis of {c,h,α} parametrization. The evolution of the K coordinate is described by means of the Langevin equation in the overdamped regime. The friction tensor for the shape collective coordinates is calculated under the assumption of the modified version of the one-body dissipation mechanism, where the reduction coefficient k{sub s} of the contribution from the ''wall'' formula is introduced. The calculations are performed both for the constant values of the coefficient k{sub s} and for the coordinate-dependent reduction coefficient k{sub s}(q) which is found on the basis of the ''chaos-weighted wall formula''. Different possibilities of the deformation-dependent dissipation coefficient (γ{sub K}) for the K coordinate are investigated. The presented results demonstrate that an impact of the k{sub s} and γ{sub K} parameters on the calculated observable fission characteristics can be selectively probed. It was found that it is possible to describe the experimental data consistently with the deformation-dependent γ{sub K}(q) coefficient for shapes featuring a neck, which predicts quite small values of γ{sub K} = 0.0077 (MeV zs){sup -1/2} and constant γ{sub K} = 0.1 -0.4 (MeV zs){sup -1/2} for compact shapes featuring no neck. (orig.)

On the hydrodynamic limit of self-consistent field equations

International Nuclear Information System (INIS)

Pauli, H.C.

1980-01-01

As an approximation to the nuclear many-body problem, the hydrodynamical limit of self-consistent field equations is worked out and applied to the treatment of vibrational and rotational motion. Its validity is coupled to the value of a smallness parameter, behaving as 20Asup(-2/3) with the number of nucleons. For finite nuclei, this number is not small enough as compared to 1, and indeed one observes a discrepancy of roughly a factor of 5 between the hydrodynamic frequencies and the relevant experimental numbers. (orig.)

Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

DEFF Research Database (Denmark)

Mikkelsen, Kurt V.; Cesar, Amary; Ågren, Hans

1995-01-01

electronic structure whereas the inertial polarization vector is not necessarily in equilibrium with the actual electronic structure. The electronic structure of the compound is described by a correlated electronic wave function - a multiconfigurational self-consistent field (MCSCF) wave function. This wave......, 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...

Isospin dependent Boltzmann-langevin equation and the production cross section of 19Na

International Nuclear Information System (INIS)

Ming Zhaoyu; Zhang Fengshou; Chen Liewen; Zhu Zhiyuan; Zhang Wenlong; Guo Zhongyan; Xiao Guoqing

2000-01-01

A new transport model (isospin dependent Boltzmann-Langevin equation) is developed and it is shown that this model can regenerate the experimental data for reaction of 12 C + 12 C at 28.7 MeV/u. The production cross section of 19 Na is systematically studied for reactions of 17-20,22 Ne + 12 C at 28.7 MeV/u. It is found that a neutron deficient projectile has larger 19 Na cross section than a stable projectile

A self-consistent nuclear energy supply system

International Nuclear Information System (INIS)

Fujii-e, Y.; Morita, T.; Kawakami, H.; Arie, K.; Suzuki, M.; Iida, M.; Yamazaki, H.

1992-01-01

A self-consistent nuclear energy supply system (SCNESS) is investigated for a Fast Reactor. SCNESS is proposed as a future stable energy supplier with no harmful influence on humans or environment for the ultimate goal of nuclear energy development. SCNESS should be inherently safe, be able to breed fissionable material, and transmute long-lived radioactive nuclides (i.e., minor actinides and long-lived fission products). The relationship between these characteristics and the spatial assignment of excess neutrons (v-1) for each characteristic are analyzed. The analysis shows that excess neutrons play an intrinsic role in realizing SCNESS. The reactor concept of SCNESS is investigated by considering utilization of excess neutrons. Results show that a small-size axially double-layered annular core with metal fuel is a choice candidate for SCNESS. SCNESS is concluded feasible. (author). 4 refs., 9 figs

Computing generalized Langevin equations and generalized Fokker-Planck equations.

Science.gov (United States)

Darve, Eric; Solomon, Jose; Kia, Amirali

2009-07-07

The Mori-Zwanzig formalism is an effective tool to derive differential equations describing the evolution of a small number of resolved variables. In this paper we present its application to the derivation of generalized Langevin equations and generalized non-Markovian Fokker-Planck equations. We show how long time scales rates and metastable basins can be extracted from these equations. Numerical algorithms are proposed to discretize these equations. An important aspect is the numerical solution of the orthogonal dynamics equation which is a partial differential equation in a high dimensional space. We propose efficient numerical methods to solve this orthogonal dynamics equation. In addition, we present a projection formalism of the Mori-Zwanzig type that is applicable to discrete maps. Numerical applications are presented from the field of Hamiltonian systems.

Self-consistent field theoretic simulations of amphiphilic triblock copolymer solutions: Polymer concentration and chain length effects

Directory of Open Access Journals (Sweden)

X.-G. Han

2014-06-01

Full Text Available Using the self-consistent field lattice model, polymer concentration φP and chain length N (keeping the length ratio of hydrophobic to hydrophilic blocks constant the effects on temperature-dependent behavior of micelles are studied, in amphiphilic symmetric ABA triblock copolymer solutions. When chain length is increased, at fixed φP, micelles occur at higher temperature. The variations of average volume fraction of stickers φcos and the lattice site numbers Ncols at the micellar cores with temperature are dependent on N and φP, which demonstrates that the aggregation of micelles depends on N and φP. Moreover, when φP is increased, firstly a peak appears on the curve of specific heat CV for unimer-micelle transition, and then in addition a primary peak, the secondary peak, which results from the remicellization, is observed on the curve of CV. For a long chain, in intermediate and high concentration regimes, the shape of specific heat peak markedly changes, and the peak tends to be a more broad peak. Finally, the aggregation behavior of micelles is explained by the aggregation way of amphiphilic triblock copolymer. The obtained results are helpful in understanding the micellar aggregation process.

The effective χ parameter in polarizable polymeric systems: One-loop perturbation theory and field-theoretic simulations.

Science.gov (United States)

Grzetic, Douglas J; Delaney, Kris T; Fredrickson, Glenn H

2018-05-28

We derive the effective Flory-Huggins parameter in polarizable polymeric systems, within a recently introduced polarizable field theory framework. The incorporation of bead polarizabilities in the model self-consistently embeds dielectric response, as well as van der Waals interactions. The latter generate a χ parameter (denoted χ̃) between any two species with polarizability contrast. Using one-loop perturbation theory, we compute corrections to the structure factor Sk and the dielectric function ϵ^(k) for a polarizable binary homopolymer blend in the one-phase region of the phase diagram. The electrostatic corrections to S(k) can be entirely accounted for by a renormalization of the excluded volume parameter B into three van der Waals-corrected parameters B AA , B AB , and B BB , which then determine χ̃. The one-loop theory not only enables the quantitative prediction of χ̃ but also provides useful insight into the dependence of χ̃ on the electrostatic environment (for example, its sensitivity to electrostatic screening). The unapproximated polarizable field theory is amenable to direct simulation via complex Langevin sampling, which we employ here to test the validity of the one-loop results. From simulations of S(k) and ϵ^(k) for a system of polarizable homopolymers, we find that the one-loop theory is best suited to high concentrations, where it performs very well. Finally, we measure χ̃N in simulations of a polarizable diblock copolymer melt and obtain excellent agreement with the one-loop theory. These constitute the first fully fluctuating simulations conducted within the polarizable field theory framework.

SELF-ABSORPTION CORRECTIONS BASED ON MONTE CARLO SIMULATIONS

Directory of Open Access Journals (Sweden)

Kamila Johnová

2016-12-01

Full Text Available The main aim of this article is to demonstrate how Monte Carlo simulations are implemented in our gamma spectrometry laboratory at the Department of Dosimetry and Application of Ionizing Radiation in order to calculate the self-absorption within the samples. A model of real HPGe detector created for MCNP simulations is presented in this paper. All of the possible parameters, which may influence the self-absorption, are at first discussed theoretically and lately described using the calculated results.

Consistency Over Flattery: Self-Verification Processes Revealed in Implicit and Behavioral Responses to Feedback

OpenAIRE

Ayduk, O; Gyurak, A; Akinola, M; Mendes, WB

2013-01-01

Negative social feedback is often a source of distress. However, self-verification theory provides the counterintuitive explanation that negative feedback leads to less distress when it is consistent with chronic self-views. Drawing from this work, the present study examined the impact of receiving self-verifying feedback on outcomes largely neglected in prior research: implicit responses (i.e., physiological reactivity, facial expressions) that are difficult to consciously regulate and downs...

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.

Online self-report questionnaire on computer work-related exposure (OSCWE): validity and internal consistency.

Science.gov (United States)

Mekhora, Keerin; Jalayondeja, Wattana; Jalayondeja, Chutima; Bhuanantanondh, Petcharatana; Dusadiisariyavong, Asadang; Upiriyasakul, Rujiret; Anuraktam, Khajornyod

2014-07-01

To develop an online, self-report questionnaire on computer work-related exposure (OSCWE) and to determine the internal consistency, face and content validity of the questionnaire. The online, self-report questionnaire was developed to determine the risk factors related to musculoskeletal disorders in computer users. It comprised five domains: personal, work-related, work environment, physical health and psychosocial factors. The questionnaire's content was validated by an occupational medical doctor and three physical therapy lecturers involved in ergonomic teaching. Twenty-five lay people examined the feasibility of computer-administered and the user-friendly language. The item correlation in each domain was analyzed by the internal consistency (Cronbach's alpha; alpha). The content of the questionnaire was considered congruent with the testing purposes. Eight hundred and thirty-five computer users at the PTT Exploration and Production Public Company Limited registered to the online self-report questionnaire. The internal consistency of the five domains was: personal (alpha = 0.58), work-related (alpha = 0.348), work environment (alpha = 0.72), physical health (alpha = 0.68) and psychosocial factor (alpha = 0.93). The findings suggested that the OSCWE had acceptable internal consistency for work environment and psychosocial factors. The OSCWE is available to use in population-based survey research among computer office workers.

Integrating the Toda Lattice with Self-Consistent Source via Inverse Scattering Method

International Nuclear Information System (INIS)

Urazboev, Gayrat

2012-01-01

In this work, there is shown that the solutions of Toda lattice with self-consistent source can be found by the inverse scattering method for the discrete Sturm-Liuville operator. For the considered problem the one-soliton solution is obtained.

Modeling single-file diffusion with step fractional Brownian motion and a generalized fractional Langevin equation

International Nuclear Information System (INIS)

Lim, S C; Teo, L P

2009-01-01

Single-file diffusion behaves as normal diffusion at small time and as subdiffusion at large time. These properties can be described in terms of fractional Brownian motion with variable Hurst exponent or multifractional Brownian motion. We introduce a new stochastic process called Riemann–Liouville step fractional Brownian motion which can be regarded as a special case of multifractional Brownian motion with a step function type of Hurst exponent tailored for single-file diffusion. Such a step fractional Brownian motion can be obtained as a solution of the fractional Langevin equation with zero damping. Various kinds of fractional Langevin equations and their generalizations are then considered in order to decide whether their solutions provide the correct description of the long and short time behaviors of single-file diffusion. The cases where the dissipative memory kernel is a Dirac delta function, a power-law function and a combination of these functions are studied in detail. In addition to the case where the short time behavior of single-file diffusion behaves as normal diffusion, we also consider the possibility of a process that begins as ballistic motion

Scaling of mesoscale simulations of polymer melts with the bare friction coefficient

NARCIS (Netherlands)

Kindt, P.; Kindt, P.; Briels, Willem J.

2005-01-01

Both the Rouse and reptation model predict that the dynamics of a polymer melt scale inversely proportional with the Langevin friction coefficient (E). Mesoscale Brownian dynamics simulations of polyethylene validate these scaling predictions, providing the reptational friction (E)R=(E)+(E)C is

Communication: Relationship between solute localization and diffusion in a dynamically constrained polymer system

Energy Technology Data Exchange (ETDEWEB)

Saylor, David M.; Jawahery, Sudi; Silverstein, Joshua S.; Forrey, Christopher [Center for Devices and Radiological Health, FDA, Silver Spring, Maryland 20993 (United States)

2016-07-21

We investigate the link between dynamic localization, characterized by the Debye–Waller factor, 〈u{sup 2}〉, and solute self-diffusivity, D, in a polymer system using atomistic molecular dynamics simulations and vapor sorption experiments. We find a linear relationship between lnD and 1/〈u{sup 2}〉 over more than four decades of D, encompassing most of the glass formation regime. The observed linearity is consistent with the Langevin dynamics in a periodically varying potential field and may offer a means to rapidly assess diffusion based on the characterization of dynamic localization.

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

International Nuclear Information System (INIS)

Moullet, I.; Martins, J.L.

1990-01-01

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

Bifurcation dynamics of the tempered fractional Langevin equation

Energy Technology Data Exchange (ETDEWEB)

Zeng, Caibin, E-mail: macbzeng@scut.edu.cn; Yang, Qigui, E-mail: qgyang@scut.edu.cn [School of Mathematics, South China University of Technology, Guangzhou 510640 (China); Chen, YangQuan, E-mail: ychen53@ucmerced.edu [MESA LAB, School of Engineering, University of California, Merced, 5200 N. Lake Road, Merced, California 95343 (United States)

2016-08-15

Tempered fractional processes offer a useful extension for turbulence to include low frequencies. In this paper, we investigate the stochastic phenomenological bifurcation, or stochastic P-bifurcation, of the Langevin equation perturbed by tempered fractional Brownian motion. However, most standard tools from the well-studied framework of random dynamical systems cannot be applied to systems driven by non-Markovian noise, so it is desirable to construct possible approaches in a non-Markovian framework. We first derive the spectral density function of the considered system based on the generalized Parseval's formula and the Wiener-Khinchin theorem. Then we show that it enjoys interesting and diverse bifurcation phenomena exchanging between or among explosive-like, unimodal, and bimodal kurtosis. Therefore, our procedures in this paper are not merely comparable in scope to the existing theory of Markovian systems but also provide a possible approach to discern P-bifurcation dynamics in the non-Markovian settings.

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

OpenAIRE

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

2018-01-01

International audience; Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code [V. Grandgirard et al., Comp. Phys. Commun. 207, 35 (2016)]. A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime likely relevant for tungsten, the standard expression of the neoclassical impurity flux is shown t...

PRIAM: A self consistent finite element code for particle simulation in electromagnetic fields

International Nuclear Information System (INIS)

Le Meur, G.; Touze, F.

1990-06-01

A 2 1/2 dimensional, relativistic particle simulation code is described. A short review of the used mixed finite element method is given. The treatment of the driving terms (charge and current densities), initial, boundary conditions are exposed. Graphical results are shown

Structural relaxation of polydisperse hard spheres: comparison of the mode-coupling theory to a Langevin dynamics simulation.

Science.gov (United States)

Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th

2010-07-01

We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.

Multi-level Monte Carlo Methods for Efficient Simulation of Coulomb Collisions

Science.gov (United States)

Ricketson, Lee

2013-10-01

We discuss the use of multi-level Monte Carlo (MLMC) schemes--originally introduced by Giles for financial applications--for the efficient simulation of Coulomb collisions in the Fokker-Planck limit. The scheme is based on a Langevin treatment of collisions, and reduces the computational cost of achieving a RMS error scaling as ɛ from O (ɛ-3) --for standard Langevin methods and binary collision algorithms--to the theoretically optimal scaling O (ɛ-2) for the Milstein discretization, and to O (ɛ-2 (logɛ)2) with the simpler Euler-Maruyama discretization. In practice, this speeds up simulation by factors up to 100. We summarize standard MLMC schemes, describe some tricks for achieving the optimal scaling, present results from a test problem, and discuss the method's range of applicability. This work was performed under the auspices of the U.S. DOE by the University of California, Los Angeles, under grant DE-FG02-05ER25710, and by LLNL under contract DE-AC52-07NA27344.

Computing the sensitivity of drag and lift in flow past a circular cylinder: Time-stepping versus self-consistent analysis

Science.gov (United States)

Meliga, Philippe

2017-07-01

We provide in-depth scrutiny of two methods making use of adjoint-based gradients to compute the sensitivity of drag in the two-dimensional, periodic flow past a circular cylinder (Re≲189 ): first, the time-stepping analysis used in Meliga et al. [Phys. Fluids 26, 104101 (2014), 10.1063/1.4896941] that relies on classical Navier-Stokes modeling and determines the sensitivity to any generic control force from time-dependent adjoint equations marched backwards in time; and, second, a self-consistent approach building on the model of Mantič-Lugo et al. [Phys. Rev. Lett. 113, 084501 (2014), 10.1103/PhysRevLett.113.084501] to compute semilinear approximations of the sensitivity to the mean and fluctuating components of the force. Both approaches are applied to open-loop control by a small secondary cylinder and allow identifying the sensitive regions without knowledge of the controlled states. The theoretical predictions obtained by time-stepping analysis reproduce well the results obtained by direct numerical simulation of the two-cylinder system. So do the predictions obtained by self-consistent analysis, which corroborates the relevance of the approach as a guideline for efficient and systematic control design in the attempt to reduce drag, even though the Reynolds number is not close to the instability threshold and the oscillation amplitude is not small. This is because, unlike simpler approaches relying on linear stability analysis to predict the main features of the flow unsteadiness, the semilinear framework encompasses rigorously the effect of the control on the mean flow, as well as on the finite-amplitude fluctuation that feeds back nonlinearly onto the mean flow via the formation of Reynolds stresses. Such results are especially promising as the self-consistent approach determines the sensitivity from time-independent equations that can be solved iteratively, which makes it generally less computationally demanding. We ultimately discuss the extent to

Next generation of the self-consistent and environment-dependent Hamiltonian: Applications to various boron allotropes from zero- to three-dimensional structures

Energy Technology Data Exchange (ETDEWEB)

Tandy, P.; Yu, Ming; Leahy, C.; Jayanthi, C. S.; Wu, S. Y. [Department of Physics and Astronomy, University of Louisville, Louisville, Kentucky 40292 (United States)

2015-03-28

An upgrade of the previous self-consistent and environment-dependent linear combination of atomic orbitals Hamiltonian (referred as SCED-LCAO) has been developed. This improved version of the semi-empirical SCED-LCAO Hamiltonian, in addition to the inclusion of self-consistent determination of charge redistribution, multi-center interactions, and modeling of electron-electron correlation, has taken into account the effect excited on the orbitals due to the atomic aggregation. This important upgrade has been subjected to a stringent test, the construction of the SCED-LCAO Hamiltonian for boron. It was shown that the Hamiltonian for boron has successfully characterized the electron deficiency of boron and captured the complex chemical bonding in various boron allotropes, including the planar and quasi-planar, the convex, the ring, the icosahedral, and the fullerene-like clusters, the two-dimensional monolayer sheets, and the bulk alpha boron, demonstrating its transferability, robustness, reliability, and predictive power. The molecular dynamics simulation scheme based on the Hamiltonian has been applied to explore the existence and the energetics of ∼230 compact boron clusters B{sub N} with N in the range from ∼100 to 768, including the random, the rhombohedral, and the spherical icosahedral structures. It was found that, energetically, clusters containing whole icosahedral B{sub 12} units are more stable for boron clusters of larger size (N > 200). The ease with which the simulations both at 0 K and finite temperatures were completed is a demonstration of the efficiency of the SCED-LCAO Hamiltonian.

Self-consistent mean-field models for nuclear structure

International Nuclear Information System (INIS)

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

2003-01-01

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

The self-consistent dynamic pole tide in global oceans

Science.gov (United States)

Dickman, S. R.

1985-01-01

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

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

Science.gov (United States)

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

2012-01-01

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

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

Science.gov (United States)

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

2012-12-01

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

Approximate method for stochastic chemical kinetics with two-time scales by chemical Langevin equations

International Nuclear Information System (INIS)

Wu, Fuke; Tian, Tianhai; Rawlings, James B.; Yin, George

2016-01-01

The frequently used reduction technique is based on the chemical master equation for stochastic chemical kinetics with two-time scales, which yields the modified stochastic simulation algorithm (SSA). For the chemical reaction processes involving a large number of molecular species and reactions, the collection of slow reactions may still include a large number of molecular species and reactions. Consequently, the SSA is still computationally expensive. Because the chemical Langevin equations (CLEs) can effectively work for a large number of molecular species and reactions, this paper develops a reduction method based on the CLE by the stochastic averaging principle developed in the work of Khasminskii and Yin [SIAM J. Appl. Math. 56, 1766–1793 (1996); ibid. 56, 1794–1819 (1996)] to average out the fast-reacting variables. This reduction method leads to a limit averaging system, which is an approximation of the slow reactions. Because in the stochastic chemical kinetics, the CLE is seen as the approximation of the SSA, the limit averaging system can be treated as the approximation of the slow reactions. As an application, we examine the reduction of computation complexity for the gene regulatory networks with two-time scales driven by intrinsic noise. For linear and nonlinear protein production functions, the simulations show that the sample average (expectation) of the limit averaging system is close to that of the slow-reaction process based on the SSA. It demonstrates that the limit averaging system is an efficient approximation of the slow-reaction process in the sense of the weak convergence.

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

Science.gov (United States)

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

2017-12-01

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

Self-consistent collective coordinate method for large amplitude collective motions

International Nuclear Information System (INIS)

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

1982-01-01

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

Electron confinement in quantum nanostructures: Self-consistent Poisson-Schroedinger theory

International Nuclear Information System (INIS)

Luscombe, J.H.; Bouchard, A.M.; Luban, M.

1992-01-01

We compute the self-consistent electron states and confining potential, V(r,T), for laterally confined cylindrical quantum wires at a temperature T from a numerical solution of the coupled Poisson and Schroedinger (PS) equations. Finite-temperature effects are included in the electron density function, n(r,T), via the single-particle density matrix in the grand-canonical ensemble using the self-consistent bound states. We compare our results for a GaAs quantum wire with those obtained previously [J. H. Luscombe and M. Luban, Appl. Phys. Lett. 57, 61 (1990)] from a finite-temperature Thomas-Fermi (TF) approximation. We find that the TF results agree well with those of the more realistic, but also more computationally intensive PS theory, except for low temperatures or for cases where the quantum wire is almost, but not totally, depleted due to a combination of either small geometry, surface boundary conditions, or low doping concentrations. In the latter situations, the number of subbands that are populated is relatively small, and both n(r,T) and V(r,T) exhibit Friedel-type oscillations. Otherwise the TF theory, which is based on free-particle states, is remarkably accurate. We also present results for the partial electron density functions associated with the angular momentum quantum numbers, and discuss their role in populating the quantum wire

From hard thermal loops to Langevin dynamics

International Nuclear Information System (INIS)

Boedeker, Dietrich

1999-01-01

In hot non-Abelian gauge theories, processes characterized by the momentum scale g 2 T (such as electroweak baryon number violation in the very early universe) are non-perturbative. An effective theory for the soft (vertical bar p vertical bar ∼ g 2 T) field modes is obtained by integrating out momenta larger than than g 2 T. Starting from the hard thermal loop effective theory, which is the result of integrating out the scale T, it is shown how to integrate out the scale gT in an expansion in the gauge coupling g. At leading order in g, one obtains Vlasov-Boltzmann equations for the soft field modes, which contain a Gaussian noise and a collision term. The 2-point function of the noise and the collision term are explicitly calculated in a leading logarithmic approximation. In this approximation the Boltzmann equation is solved. The resulting effective theory for the soft field modes is described by a Langevin equation. It determines the parametric form of the hot baryon number violation rate as Γ = κg 10 log(1/g)gT 4 , and it allows for a calculation for κ on the lattice

Self-organization of dissipative and coherent vortex structures in non-equilibrium magnetized two-dimensional plasmas

International Nuclear Information System (INIS)

Bystrenko, O; Bystrenko, T

2010-01-01

The properties of non-equilibrium magnetized plasmas confined in planar geometry are studied on the basis of first-principle microscopic Langevin dynamics computer simulations. The non-equilibrium state of plasmas is maintained due to the recombination and generation of charges. The intrinsic microscopic structure of non-equilibrium steady-state magnetized plasmas, in particular the inter-particle correlations and self-organization of vortex structures, are examined. The simulations have been performed for a wide range of parameters including strong plasma coupling, high charge recombination and generation rates and intense magnetic field. As is shown in simulations, the non-equilibrium recombination and generation processes trigger the formation of ordered dissipative or coherent drift vortex states in 2D plasmas with distinctly spatially separated components, which are far from thermal equilibrium. This is evident from the unusual properties of binary distributions and behavior of the Coulomb energy of the system, which turn out to be quite different from the ones typical for the equilibrium state of plasmas under the same conditions.

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

International Nuclear Information System (INIS)

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

2002-11-01

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

Self-assessment: Strategy for higher standards, consistency, and performance

International Nuclear Information System (INIS)

Ide, W.E.

1996-01-01

In late 1994, Palo Verde operations underwent a transformation from a unitized structure to a single functional unit. It was necessary to build consistency in watchstanding practices and create a shared mission. Because there was a lack of focus on actual plant operations and because personnel were deeply involved with administrative tasks, command and control of evolutions were weak. Improvement was needed. Consistent performance standards have been set for all three operating units. These expectation focus on nuclear, radiological, and industrial safety. Straightforward descriptions of watchstanding and monitoring practices have been provided to all department personnel. The desired professional and leadership qualities for employee conduct have been defined and communicated thoroughly. A healthy and competitive atmosphere developed with the successful implementation of these standards. Overall performance improved. The auxiliary operators demonstrated increased pride and ownership in the performance of their work activities. In addition, their morale improved. Crew teamwork improved as well as the quality of shift briefs. There was a decrease in the noise level and the administrative functions in the control room. The use of self-assessment helped to anchor and define higher and more consistent standards. The proof of Palo Verde's success was evident when an Institute of Nuclear Power Operations finding was turned into a strength within 1 yr

Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

International Nuclear Information System (INIS)

Kotler, Z.; Neria, E.; Nitzan, A.

1991-01-01

The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.)

Multiconfiguration time-dependent self-consistent field approximations in the numerical solution of quantum dynamical problems

Energy Technology Data Exchange (ETDEWEB)

Kotler, Z.; Neria, E.; Nitzan, A. (Tel Aviv Univ. (Israel). School of Chemistry)

1991-02-01

The use of the time-dependent self-consistent field approximation (TDSCF) in the numerical solution of quantum curve crossing and tunneling dynamical problems is investigated. Particular emphasis is given to multiconfiguration TDSCF (MCTDSCF) approximations, which are shown to perform considerably better with only a small increase in computational effort. We investigate a number of simple models in which a 'system' characterized by two electronic potential surfaces evolves while interacting with a 'bath' mode described by an harmonic oscillator, and compare exact numerical solutions to one- and two-configuration TDSCF approximations. We also introduce and investigate a semiclassical approximation in which the 'bath' mode is described by semiclassical wavepackets (one for each electronic state) and show that for all models investigated this scheme works very well in comparison with the fully quantum MCTDSCF approximation. This provides a potentially very useful method to simulate strongly quantum systems coupled to an essentially classical environment. (orig.).

Study of fission dynamics of the excited nuclei produced in fusion reactions in the framework of the four-dimensional Langevin equations

Energy Technology Data Exchange (ETDEWEB)

Eslamizadeh, H. [Persian Gulf University, Department of Physics, Bushehr (Iran, Islamic Republic of)

2014-12-01

The dynamics of fission of excited nuclei has been studied by solving four-dimensional Langevin equations with dissipation generated through the chaos-weighted wall and window friction formula. The projection of the total spin of the compound nucleus to the symmetry axis, K, was considered as the fourth dimension in Langevin dynamical calculations. The average pre-scission neutron multiplicities, mean kinetic energy of fission fragments and the variances of the mass and kinetic energy have been calculated in a wide range of fissile parameter for compound nuclei {sup 162}Yb, {sup 172}Yb, {sup 215}Fr, {sup 224}Th, {sup 248}Cf, {sup 260}Rf and results compared with the experimental data. Calculations were performed with a constant dissipation coefficient of K, {sub γK} (MeV zs){sup -1/2}, and with a non-constant dissipation coefficient. Comparison of the theoretical results for the average pre-scission neutron multiplicities, mean kinetic energy of fission fragments and the variances of the mass and kinetic energy with the experimental data showed that the results of four-dimensional Langevin equations with a non-constant dissipation coefficient are in better agreement with the experimental data. Furthermore, the difference between the results of two models for compound nuclei with low fissile parameter is low whereas, for heavy compound nuclei, is high. (orig.)

Mesoscopic modelling and simulation of soft matter.

Science.gov (United States)

Schiller, Ulf D; Krüger, Timm; Henrich, Oliver

2017-12-20

The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We review a number of the most popular simulation methods that have emerged, such as Langevin dynamics, dissipative particle dynamics, multi-particle collision dynamics, sometimes also referred to as stochastic rotation dynamics, and the lattice-Boltzmann method. We conclude this review with a short glance at current compute architectures for high-performance computing and community codes for soft matter simulation.

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

Indian Academy of Sciences (India)

Unknown

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

Langevin dynamics of heavy flavors in relativistic heavy-ion collisions

CERN Document Server

Alberico, W M; De Pace, A; Molinari, A; Monteno, M; Nardi, M; Prino, F

2011-01-01

We study the stochastic dynamics of c and b quarks, produced in hard initial processes, in the hot medium created after the collision of two relativistic heavy ions. This is done through the numerical solution of the relativistic Langevin equation. The latter requires the knowledge of the friction and diffusion coefficients, whose microscopic evaluation is performed treating separately the contribution of soft and hard collisions. The evolution of the background medium is described by ideal/viscous hydrodynamics. Below the critical temperature the heavy quarks are converted into hadrons, whose semileptonic decays provide single-electron spectra to be compared with the current experimental data measured at RHIC. We focus on the nuclear modification factor R_AA and on the elliptic-flow coefficient v_2, getting, for sufficiently large p_T, a reasonable agreement.

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-11-30

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

The numerical multiconfiguration self-consistent field approach for atoms

International Nuclear Information System (INIS)

Stiehler, Johannes

1995-12-01

The dissertation uses the Multiconfiguration Self-Consistent Field Approach to specify the electronic wave function of N electron atoms in a static electrical field. It presents numerical approaches to describe the wave functions and introduces new methods to compute the numerical Fock equations. Based on results computed with an implemented computer program the universal application, flexibility and high numerical precision of the presented approach is shown. RHF results and for the first time MCSCF results for polarizabilities and hyperpolarizabilities of various states of the atoms He to Kr are discussed. In addition, an application to interpret a plasma spectrum of gallium is presented. (orig.)

Three-dimensional self-consistent simulations of multipacting in superconducting radio frequency cavities. Final Report

International Nuclear Information System (INIS)

Nieter, Chet

2010-01-01

Superconducting radio frequency (SRF) cavities are a popular choice among researchers designing new accelerators because of the reduced power losses due to surface resistance. However, SRF cavities still have unresolved problems, including the loss of power to stray electrons. Sources of these electrons are field emission from the walls and ionization of background gas, but the predominant source is secondary emission yield (SEY) from electron impact. When the electron motion is in resonance with the cavity fields the electrons strike the cavity surface repeatedly creating a resonant build up of electrons referred to as multipacting. Cavity shaping has successfully reduced multipacting for cavities used in very high energy accelerators. However, multipacting is still a concern for the cavity power couplers, where shaping is not possible, and for cavities used to accelerate particles at moderate velocities. This Phase II project built upon existing models in the VORPAL simulation framework to allow for simulations of multipacting behavior in SRF cavities and their associated structures. The technical work involved allowed existing models of secondary electron generation to work with the complex boundary conditions needed to model the cavity structures. The types of data produced by VORPAL were also expanded to include data common used by cavity designers to evaluate cavity performance. Post-processing tools were also modified to provide information directly related to the conditions that produce multipacting. These new methods were demonstrated by running simulations of a cavity design being developed by researchers at Jefferson National Laboratory to attempt to identify the multipacting that would be an issue for the cavity design being considered. These simulations demonstrate that VORPAL now has the capabilities to assist researchers working with SRF cavities to understand and identify possible multipacting issues with their cavity designs.

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

International Nuclear Information System (INIS)

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

1977-01-01

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

Self-consistent spectral function for non-degenerate Coulomb systems and analytic scaling behaviour

International Nuclear Information System (INIS)

Fortmann, Carsten

2008-01-01

Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW (0) -method for the dynamical self-energy is used to include many-particle correlations beyond the quasi-particle approximation. The self-energy is analysed over a broad range of densities and temperatures (n = 10 17 cm -3 -10 27 cm -3 , T = 10 2 eV/k B -10 4 eV/k B ). The spectral function shows a systematic behaviour, which is determined by collective plasma modes at small wavenumbers and converges towards a quasi-particle resonance at higher wavenumbers. In the low density limit, the numerical results comply with an analytic scaling law that is presented for the first time. It predicts a power-law behaviour of the imaginary part of the self-energy, ImΣ ∼ -n 1/4 . This resolves a long time problem of the quasi-particle approximation which yields a finite self-energy at vanishing density

Self-Radiolysis of Tritiated Water: Experimental Study and Simulation

International Nuclear Information System (INIS)

Heinze, Sylver; Stolz, Thibaut; Ducret, Didier; Colson, Jean-Claude

2005-01-01

Radioactive decay of tritium contained in tritiated water leads to the production of gaseous helium and, through self-radiolysis, to the formation of molecular hydrogen and oxygen. For safety management of tritiated water storage, it is essential to be able to predict pressure increase resulting from this phenomenon. The present study aims to identify the mechanisms that take place in self-radiolysis of chemically pure liquid tritiated water. The evolution of the concentration of hydrogen and oxygen in the gas phase of closed vessels containing tritiated water has been followed experimentally. Simulation of pure water radiolysis has been carried out using data from the literature. In order to fit experimental results, simulation should take into account gas phase recombination reaction between hydrogen and oxygen. A simplified system has been extracted from the complete chemical system used to simulate radiolysis. This system allows identifying the basic mechanisms that are responsible for tritiated water self-radiolysis

Langevin equation in systems with also negative temperatures

Science.gov (United States)

Baldovin, Marco; Puglisi, Andrea; Vulpiani, Angelo

2018-04-01

We discuss how to derive a Langevin equation (LE) in non standard systems, i.e. when the kinetic part of the Hamiltonian is not the usual quadratic function. This generalization allows to consider also cases with negative absolute temperature. We first give some phenomenological arguments suggesting the shape of the viscous drift, replacing the usual linear viscous damping, and its relation with the diffusion coefficient modulating the white noise term. As a second step, we implement a procedure to reconstruct the drift and the diffusion term of the LE from the time-series of the momentum of a heavy particle embedded in a large Hamiltonian system. The results of our reconstruction are in good agreement with the phenomenological arguments. Applying the method to systems with negative temperature, we can observe that also in this case there is a suitable LE, obtained with a precise protocol, able to reproduce in a proper way the statistical features of the slow variables. In other words, even in this context, systems with negative temperature do not show any pathology.

The accuracy of the time-dependent self-consistent-field approximation for inelastic collisions

DEFF Research Database (Denmark)

Henriksen, Niels Engholm; Billing, Gert D.; Hansen, Flemming Yssing

1992-01-01

We study the accuracy of the time-dependent self-consistent-field approximation for collinear inelastic collisions between an atom and a diatomic molecule. Individual state-to-state transition probabilities, total energy transfer. and the global description of the wavefunction is considered...

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

International Nuclear Information System (INIS)

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

2015-01-01

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

The Fragmentation Criteria in Local Vertically Stratified Self-gravitating Disk Simulations

Energy Technology Data Exchange (ETDEWEB)

Baehr, Hans; Klahr, Hubert [Max Planck Institute for Astronomy, Königstuhl 17, D-69117 Heidelberg (Germany); Kratter, Kaitlin M., E-mail: baehr@mpia.de [Steward Observatory, University of Arizona, Tucson, AZ 85721 (United States)

2017-10-10

Massive circumstellar disks are prone to gravitational instabilities, which trigger the formation of spiral arms that can fragment into bound clumps under the right conditions. Two-dimensional simulations of self-gravitating disks are useful starting points for studying fragmentation because they allow high-resolution simulations of thin disks. However, convergence issues can arise in 2D from various sources. One of these sources is the 2D approximation of self-gravity, which exaggerates the effect of self-gravity on small scales when the potential is not smoothed to account for the assumed vertical extent of the disk. This effect is enhanced by increased resolution, resulting in fragmentation at longer cooling timescales β . If true, it suggests that the 3D simulations of disk fragmentation may not have the same convergence problem and could be used to examine the nature of fragmentation without smoothing self-gravity on scales similar to the disk scale height. To that end, we have carried out local 3D self-gravitating disk simulations with simple β cooling with fixed background irradiation to determine if 3D is necessary to properly describe disk fragmentation. Above a resolution of ∼40 grid cells per scale height, we find that our simulations converge with respect to the cooling timescale. This result converges in agreement with analytic expectations which place a fragmentation boundary at β {sub crit} = 3.

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

International Nuclear Information System (INIS)

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

2012-01-01

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

General variational many-body theory with complete self-consistency for trapped bosonic systems

International Nuclear Information System (INIS)

Streltsov, Alexej I.; Alon, Ofir E.; Cederbaum, Lorenz S.

2006-01-01

In this work we develop a complete variational many-body theory for a system of N trapped bosons interacting via a general two-body potential. The many-body solution of this system is expanded over orthogonal many-body basis functions (configurations). In this theory both the many-body basis functions and the respective expansion coefficients are treated as variational parameters. The optimal variational parameters are obtained self-consistently by solving a coupled system of noneigenvalue--generally integro-differential--equations to get the one-particle functions and by diagonalizing the secular matrix problem to find the expansion coefficients. We call this theory multiconfigurational Hartree theory for bosons or MCHB(M), where M specifies explicitly the number of one-particle functions used to construct the configurations. General rules for evaluating the matrix elements of one- and two-particle operators are derived and applied to construct the secular Hamiltonian matrix. We discuss properties of the derived equations. We show that in the limiting cases of one configuration the theory boils down to the well-known Gross-Pitaevskii and the recently developed multi-orbital mean fields. The invariance of the complete solution with respect to unitary transformations of the one-particle functions is utilized to find the solution with the minimal number of contributing configurations. In the second part of our work we implement and apply the developed theory. It is demonstrated that for any practical computation where the configurational space is restricted, the description of trapped bosonic systems strongly depends on the choice of the many-body basis set used, i.e., self-consistency is of great relevance. As illustrative examples we consider bosonic systems trapped in one- and two-dimensional symmetric and asymmetric double well potentials. We demonstrate that self-consistency has great impact on the predicted physical properties of the ground and excited states

Social supports and mental health: a cross-sectional study on the correlation of self-consistency and congruence in China.

Science.gov (United States)

Gu, YanMei; Hu, Jie; Hu, YaPing; Wang, JianRong

2016-06-28

Psychosocial job characteristics require nursing staff with high self-consistency and good mental health. However, the attention and effort of such study remained very limited in China. A self-administered questionnaire was distributed to the bedside nurses in an affiliated hospital of Hebei Medical University, China. Of 218 registered bedside nurses eligible to participate in the survey anonymously, the data producing sample of 172 subjects resulted in a 79 % of effective response rate.. The Social Support Rating Scale was used to measure social support, and the Self-Consistency and Congruence Scale were used to measure mental health. Compared with the normal referenced group of college students, higher self-flexibility scores, lower self-conflict and self-stethoscope scores from the sample group were obtained with statistical significance in self-conflict scores. The close correlations were observed between participants' social support and Self-Consistency and Congruence Scale score. The difference of Social Support Rating Scale score was significant in demographic features including years of work, marital status, only child family, and levels of cooperation with other health worker. Bedside nurses in this study show a better inner harmony, and their Self-Consistency and Congruence closely correlates with the levels of social support. Thus, it is substantial to improve inner perception of support and external factors, such as the workplace support, and offer beneficial social environment to improve the bedside nurse's sub-health symptoms and decrease the high turnover rate.

The effects of feedback self-consistency, therapist status, and attitude toward therapy on reaction to personality feedback.

Science.gov (United States)

Collins, David R; Stukas, Arthur A

2006-08-01

Individuals' reactions to interpersonal feedback may depend on characteristics of the feedback and the feedback source. The present authors examined the effects of experimentally manipulated personality feedback that they--in the guise of therapists--e-mailed to participants on the degree of their acceptance of the feedback. Consistent with Self-Verification Theory (W. B. Swann Jr., 1987), participants accepted feedback that was consistent with their self-views more readily than they did feedback that was inconsistent with their self-views. Furthermore, the authors found main effects for therapist's status and participant's attitude toward therapy. Significant interactions showed effects in which high-status therapists and positive client attitudes increased acceptance of self-inconsistent feedback, effects that were only partially mediated by clients' perceptions of therapist competence. The present results indicate the possibility that participants may be susceptible to self-concept change or to self-fulfilling prophecy effects in therapy when they have a positive attitude toward therapy or are working with a high-status therapist.

1ST-ORDER NONADIABATIC COUPLING MATRIX-ELEMENTS FROM MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD RESPONSE THEORY

DEFF Research Database (Denmark)

Bak, Keld L.; Jørgensen, Poul; Jensen, H.J.A.

1992-01-01

A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response of a ref......A new scheme for obtaining first-order nonadiabatic coupling matrix elements (FO-NACME) for multiconfigurational self-consistent-field (MCSCF) wave functions is presented. The FO-NACME are evaluated from residues of linear response functions. The residues involve the geometrical response...... to the full configuration interaction limit. Comparisons are made with state-averaged MCSCF results for MgH2 and finite-difference configuration interaction by perturbation with multiconfigurational zeroth-order wave function reflected by interactive process (CIPSI) results for BH....

Self-consistent field theory of protein adsorption in a non-Gaussian polyelectrolyte brush

NARCIS (Netherlands)

Biesheuvel, P.M.; Leermakers, F.A.M.; Stuart, M.A.C.

2006-01-01

To describe adsorption of globular protein molecules in a polyelectrolyte brush we use the strong-stretching approximation of the Edwards self-consistent field equation, combined with corrections for a non-Gaussian brush. To describe chemical potentials in this mixture of (globular) species of

Self-consistency condition and high-density virial theorem in relativistic many-particle systems

International Nuclear Information System (INIS)

Kalman, G.; Canuto, V.; Datta, B.

1976-01-01

In order for the thermodynamic and kinetic definitions of the chemical potential and the pressure to lead to identical results a nontrivial self-consistency criterion has to be satisfied. This, in turn, leads to a virial-like theorem in the high-density limit

The internal consistency and validity of the Self-assessment Parkinson's Disease Disability Scale.

NARCIS (Netherlands)

Biemans, M.A.J.E.; Dekker, J.; Woude, L.H.V. van der

2001-01-01

OBJECTIVE: To test the consistency and validity of the Self-assessment Parkinson's Disease Disability Scale in patients with Parkinson's disease living at home. DESIGN: Patients with Parkinson's disease responded to a set of questionnaires. In addition, an observation of the performance of daily

Internal consistency and validity of the self-assessment Parkinson's Disease disability scale. Abstract.

NARCIS (Netherlands)

Dekker, J.; Biemans, M.A.J.E.; Woude, L.H.V. van der

2000-01-01

OBJECTIVE: To test the consistency and validity of the Self-assessment Parkinson's Disease Disability Scale in patients with Parkinson's disease living at home. DESIGN: Patients with Parkinson's disease responded to a set of questionnaires. In addition, an observation of the performance of daily

Self-consistency constraints on turbulent magnetic transport and relaxation in collisionless plasma

International Nuclear Information System (INIS)

Terry, P.W.; Diamond, P.H.; Hahm, T.S.

1985-10-01

Novel constraints on collisionless relaxation and transport in drift-Alfven turbulence are reported. These constraints arise due to the consideration of mode coupling and incoherent fluctuations and the proper application of self-consistency conditions. The result that electrostatic fluctuations alone regulate transport in drift-Alfven turbulence follows directly. Quasilinear transport predictions are discussed in light of these constraints

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

Science.gov (United States)

Ding, Kun; Chan, C T

2018-02-28

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

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...

Self-consistent electric field effect on electron transport of ECH plasmas

International Nuclear Information System (INIS)

Chan, V.S.; 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)

Quench simulation of SMES consisting of some superconducting coils

International Nuclear Information System (INIS)

Noguchi, S.; Oga, Y.; Igarashi, H.

2011-01-01

A chain of quenches may be caused by a quench of one element coil when SMES is consists of many element coils. To avoid the chain of quenches, the energy stored in element coil has to be quickly discharged. The cause of the chain of the quenches is the short time constant of the decreasing current of the quenched coil. In recent years, many HTS superconducting magnetic energy storage (HTS-SMES) systems are investigated and designed. They usually consist of some superconducting element coils due to storing excessively high energy. If one of them was quenched, the storage energy of the superconducting element coil quenched has to be immediately dispersed to protect the HTS-SMES system. As the result, the current of the other element coils, which do not reach to quench, increases since the magnetic coupling between the quenched element coil and the others are excessively strong. The increase of the current may cause the quench of the other element coils. If the energy dispersion of the element coil quenched was failed, the other superconducting element coil would be quenched in series. Therefore, it is necessary to investigate the behavior of the HTS-SMES after quenching one or more element coils. To protect a chain of quenches, it is also important to investigate the time constant of the coils. We have developed a simulation code to investigate the behavior of the HTS-SMES. By the quench simulation, it is indicated that a chain of quenches is caused by a quench of one element coil.

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

Directory of Open Access Journals (Sweden)

Zhongqiang Xiong

2018-01-01

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

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

International Nuclear Information System (INIS)

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

1993-01-01

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

Generalized Langevin Theory Of The Brownian Motion And The Dynamics Of Polymers In Solution

International Nuclear Information System (INIS)

Tothova, J.; Lisy, V.

2015-01-01

The review deals with a generalization of the Rouse and Zimm bead-spring models of the dynamics of flexible polymers in dilute solutions. As distinct from these popular theories, the memory in the polymer motion is taken into account. The memory naturally arises as a consequence of the fluid and bead inertia within the linearized Navier-Stokes hydrodynamics. We begin with a generalization of the classical theory of the Brownian motion, which forms the basis of any theory of the polymer dynamics. The random force driving the Brownian particles is not the white one as in the Langevin theory, but “colored”, i.e., statistically correlated in time, and the friction force on the particles depends on the history of their motion. An efficient method of solving the resulting generalized Langevin equations is presented and applied to the solution of the equations of motion of polymer beads. The memory effects lead to several peculiarities in the time correlation functions used to describe the dynamics of polymer chains. So, the mean square displacement of the polymer coils contains algebraic long-time tails and at short times it is ballistic. It is shown how these features reveal in the experimentally observable quantities, such as the dynamic structure factors of the scattering or the viscosity of polymer solutions. A phenomenological theory is also presented that describes the dependence of these quantities on the polymer concentration in solution. (author)

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

Science.gov (United States)

Cartar, William; Mørk, Jesper; Hughes, Stephen

2017-08-01

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

Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory

DEFF Research Database (Denmark)

Fromager, Emmanuel; Jensen, Hans Jørgen Aagaard

2011-01-01

Range-separated density-functional theory combines wave function theory for the long-range part of the two-electron interaction with density-functional theory for the short-range part. When describing the long-range interaction with non-variational methods, such as perturbation or coupled......-cluster theories, self-consistency effects are introduced in the density functional part, which for an exact solution requires iterations. They are generally assumed to be small but no detailed study has been performed so far. Here, the authors analyze self-consistency when using Møller-Plesset-type (MP......) perturbation theory for the long range interaction. The lowest-order self-consistency corrections to the wave function and the energy, that enter the perturbation expansions at the second and fourth order, respectively, are both expressed in terms of the one-electron reduced density matrix. The computational...

Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.

Science.gov (United States)

Martínez, Enrique; Cawkwell, Marc J; Voter, Arthur F; Niklasson, Anders M N

2015-04-21

Extended Lagrangian Born-Oppenheimer molecular dynamics is developed and analyzed for applications in canonical (NVT) simulations. Three different approaches are considered: the Nosé and Andersen thermostats and Langevin dynamics. We have tested the temperature distribution under different conditions of self-consistent field (SCF) convergence and time step and compared the results to analytical predictions. We find that the simulations based on the extended Lagrangian Born-Oppenheimer framework provide accurate canonical distributions even under approximate SCF convergence, often requiring only a single diagonalization per time step, whereas regular Born-Oppenheimer formulations exhibit unphysical fluctuations unless a sufficiently high degree of convergence is reached at each time step. The thermostated extended Lagrangian framework thus offers an accurate approach to sample processes in the canonical ensemble at a fraction of the computational cost of regular Born-Oppenheimer molecular dynamics simulations.

Observers' focus of attention in the simulation of self-perception.

Science.gov (United States)

Wegner, D M; Finstuen, K

1977-01-01

This research was designed to assess the effects of a manipulation of observers' focus of attention--from a focus on the actor to a focus on the actor's situation--upon observers' attributions of attitude to an actor in a simulation of a forced-compliance cognitive dissonance experiment. Observers induced through empathy instructions to focus attention on the actor's situation inferred less actor attitude positivity than did observers given no specific observational set. In addition, situation-focused observers inferred that the actor's attitude was directly related to reward magnitude, whereas actor-focused observers inferred that the actor's attitude was inversely related to reward magnitude. An extension of self-perception theory, offered as an interpretation of these and other results, suggested that motivation attribution made by actors and observers in dissonance and simulation studies are dependent on focus of attention. The attributions made by actor-focused observers simulate those of objectively self-aware actors and are based upon perceived intrinsic motivation; the attributions of situation-focused observers simulate those of subjectively self-aware actors and are based upon perceived extrinsic motivation.

Bounds and self-consistent estimates for elastic constants of polycrystals composed of orthorhombics or crystals with higher symmetries.

Science.gov (United States)

Berryman, James G

2011-04-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

Conservation laws and self-consistent sources for a super-CKdV equation hierarchy

International Nuclear Information System (INIS)

Li Li

2011-01-01

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.

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.

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics.

Science.gov (United States)

Kovalenko, Andriy; Gusarov, Sergey

2018-01-31

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science. Multiscale methods framework yields dramatically improved accuracy, efficiency, and applicability by coupling models and methods on different scales. This field benefits many areas of research and applications by providing fundamental understanding and predictions. It could also play a particular role in commercialization by guiding new developments and by allowing quick evaluation of prospective research projects. We employ molecular theory of solvation which allows us to accurately introduce the effect of the environment on complex nano-, macro-, and biomolecular systems. The uniqueness of this method is that it can be naturally coupled with the whole range of computational chemistry approaches, including QM, MM, and coarse graining.

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

International Nuclear Information System (INIS)

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

1982-01-01

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

A self-consistent model for thermodynamics of multicomponent solid solutions

International Nuclear Information System (INIS)

Svoboda, J.; Fischer, F.D.

2016-01-01

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

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

Science.gov (United States)

Lehtomäki, Jouko; Lopez-Acevedo, Olga

2017-12-01

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

Pseudoscalars and vector mesons in a unitary and self-consistently broken SU(6)sub(W) scheme

International Nuclear Information System (INIS)

Roos, Mats; Toernqvist, Nils.

1979-01-01

We estimate hadronic self-energy effects to 'bare' pseudoscalar (P) and vector (V) meson states to the P→PV→P, P→VV→P, V→PP→V, V→PV→V and V→VV→V loops. We simulate higher order diagrams by consistently requiring external and internal particles to have the same mass. We find good agreement with all the experimental masses (except msub(π)), widths, and mixing angles. The 'bare' P and V states are heavy (approximately 1.26 GeV) and degenerate up to a small msub(s) - msub(u) quark mass difference term. The 'bare' coupling constants for the PPV, PVV and VVV vertices obey exact OZI rule and almost exact SU(6)sub(W) symmetry. We use a common cut-off of ksub(c.m.)approximately equal to 0.7 GeV/c corresponding to a harmonic oscillator radius of approximately equal to 0.7 fm for all SU(6)sub(W) related thresholds except for the pion. (author)

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.

A new mixed self-consistent field procedure

Science.gov (United States)

Alvarez-Ibarra, A.; Köster, A. M.

2015-10-01

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

Hybrid framework for the simulation of stochastic chemical kinetics

International Nuclear Information System (INIS)

Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

2016-01-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

Hybrid framework for the simulation of stochastic chemical kinetics

Science.gov (United States)

Duncan, Andrew; Erban, Radek; Zygalakis, Konstantinos

2016-12-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the "fast" reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

Hybrid framework for the simulation of stochastic chemical kinetics

Energy Technology Data Exchange (ETDEWEB)

Duncan, Andrew, E-mail: a.duncan@imperial.ac.uk [Department of Mathematics, Imperial College, South Kensington Campus, London, SW7 2AZ (United Kingdom); Erban, Radek, E-mail: erban@maths.ox.ac.uk [Mathematical Institute, University of Oxford, Radcliffe Observatory Quarter, Woodstock Road, Oxford, OX2 6GG (United Kingdom); Zygalakis, Konstantinos, E-mail: k.zygalakis@ed.ac.uk [School of Mathematics, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh, EH9 3FD (United Kingdom)

2016-12-01

Stochasticity plays a fundamental role in various biochemical processes, such as cell regulatory networks and enzyme cascades. Isothermal, well-mixed systems can be modelled as Markov processes, typically simulated using the Gillespie Stochastic Simulation Algorithm (SSA) [25]. While easy to implement and exact, the computational cost of using the Gillespie SSA to simulate such systems can become prohibitive as the frequency of reaction events increases. This has motivated numerous coarse-grained schemes, where the “fast” reactions are approximated either using Langevin dynamics or deterministically. While such approaches provide a good approximation when all reactants are abundant, the approximation breaks down when one or more species exist only in small concentrations and the fluctuations arising from the discrete nature of the reactions become significant. This is particularly problematic when using such methods to compute statistics of extinction times for chemical species, as well as simulating non-equilibrium systems such as cell-cycle models in which a single species can cycle between abundance and scarcity. In this paper, a hybrid jump-diffusion model for simulating well-mixed stochastic kinetics is derived. It acts as a bridge between the Gillespie SSA and the chemical Langevin equation. For low reactant reactions the underlying behaviour is purely discrete, while purely diffusive when the concentrations of all species are large, with the two different behaviours coexisting in the intermediate region. A bound on the weak error in the classical large volume scaling limit is obtained, and three different numerical discretisations of the jump-diffusion model are described. The benefits of such a formalism are illustrated using computational examples.

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

OpenAIRE

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

2014-01-01

Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a f...

Self-consistent particle distribution of a bunched beam in RF field

CERN Document Server

Batygin, Y K

2002-01-01

An analytical solution for the self-consistent particle equilibrium distribution in an RF field with transverse focusing is found. The solution is attained in the approximation of a high brightness beam. The distribution function in phase space is determined as a stationary function of the energy integral. Equipartitioning of the beam distribution between degrees of freedom follows directly from the choice of the stationary distribution function. Analytical expressions for r-z equilibrium beam profile and maximum beam current in RF field are obtained.

Self-consistent, relativistic, ferromagnetic band structure of gadolinium

International Nuclear Information System (INIS)

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

1977-01-01

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

Solving Non-Isospectral mKdV Equation and Sine-Gordon Equation Hierarchies with Self-Consistent Sources via Inverse Scattering Transform

International Nuclear Information System (INIS)

Li Qi; Zhang Dajun; Chen Dengyuan

2010-01-01

N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources and the hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse scattering transform. (general)

Hamiltonian and potentials in derivative pricing models: exact results and lattice simulations

Science.gov (United States)

Baaquie, Belal E.; Corianò, Claudio; Srikant, Marakani

2004-03-01

The pricing of options, warrants and other derivative securities is one of the great success of financial economics. These financial products can be modeled and simulated using quantum mechanical instruments based on a Hamiltonian formulation. We show here some applications of these methods for various potentials, which we have simulated via lattice Langevin and Monte Carlo algorithms, to the pricing of options. We focus on barrier or path dependent options, showing in some detail the computational strategies involved.

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

Energy Technology Data Exchange (ETDEWEB)

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

2013-11-15

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

Towards self-consistent plasma modelisation in presence of neoclassical tearing mode and sawteeth: effects on transport coefficients

Science.gov (United States)

Basiuk, V.; Huynh, P.; Merle, A.; Nowak, S.; Sauter, O.; Contributors, JET; the EUROfusion-IM Team

2017-12-01

The neoclassical tearing modes (NTM) increase the effective heat and particle radial transport inside the plasma, leading to a flattening of the electron and ion temperature and density profiles at a given location depending on the safety factor q rational surface (Hegna and Callen 1997 Phys. Plasmas 4 2940). In burning plasma such as in ITER, this NTM-induced increased transport could reduce significantly the fusion performance and even lead to a disruption. Validating models describing the NTM-induced transport in present experiment is thus important to help quantifying this effect on future devices. In this work, we apply an NTM model to an integrated simulation of current, heat and particle transport on JET discharges using the European transport simulator. In this model, the heat and particle radial transport coefficients are modified by a Gaussian function locally centered at the NTM position and characterized by a full width proportional to the island size through a constant parameter adapted to obtain the best simulations of experimental profiles. In the simulation, the NTM model is turned on at the same time as the mode is triggered in the experiment. The island evolution is itself determined by the modified Rutherford equation, using self-consistent plasma parameters determined by the transport evolution. The achieved simulation reproduces the experimental measurements within the error bars, before and during the NTM. A small discrepancy is observed on the radial location of the island due to a shift of the position of the computed q = 3/2 surface compared to the experimental one. To explain such small shift (up to about 12% with respect to the position observed from the experimental electron temperature profiles), sensitivity studies of the NTM location as a function of the initialization parameters are presented. First results validate both the transport model and the transport modification calculated by the NTM model.

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

Science.gov (United States)

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

2016-11-28

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

Microcanonical and hybrid simulations of lattice quantum chromodynamics with dynamical fermions

International Nuclear Information System (INIS)

Sinclair, D.K.

1986-10-01

Lattice QCD is simulated using Microcanonical and Hybrid (Micro-canonical/Langevin) methods to facilitate the inclusion of dynamical fermions (quarks). We report on simulations with 4 flavors of light dynamical quarks on a 10 3 x 6 lattice to study the finite temperature deconfinement/chiral transition which should be observable in relativistic heavy ion collisions, as a function of quark mass. A first order transition is observed at large mass, weakens at intermediate mass and strengthens for very small quark mass

Inelastic X-ray scattering on liquid benzene analyzed using a generalized Langevin equation

Science.gov (United States)

Yoshida, Koji; Fukuyama, Nami; Yamaguchi, Toshio; Hosokawa, Shinya; Uchiyama, Hiroshi; Tsutsui, Satoshi; Baron, Alfred Q. R.

2017-07-01

The dynamic structure factor, S(Q,ω), of liquid benzene was measured by meV-resolved inelastic X-ray scattering (IXS) and analyzed using a generalized Langevin model with a memory function including fast, μ-relaxation and slow, structural, α-relaxation. The model well reproduced the experimental S(Q,ω) of liquid benzene. The dispersion relation of the collective excitation energy yields the high-frequency sound velocity for liquid benzene as related to the α-relaxation. The ratio of the high-frequency to the adiabatic sound velocity is approximately 1.5, larger to that of carbon tetrachloride and smaller than those of methanol and water, reflecting the nature of intermolecular interactions.

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

NARCIS (Netherlands)

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

2007-01-01

The persistence length of a wormlike micelle composed of ionic surfactants CnEmXk in an aqueous solvent is predicted by means of the self-consistent-field theory where CnEm is the conventional nonionic surfactant and X-k is an additional sequence of k weakly charged (pH-dependent) segments. By

Numerical study of Langevin equation in twisted Eguchi-Kawai model: distribution of eigenvalues of the plaquette matrix

International Nuclear Information System (INIS)

Migdal, A.A.; Polikarpov, M.I.; Veselov, A.I.; Yurov, V.P.

1983-01-01

The Langevin equation for the lattice theory with arbitrary gauge group is derived. The four-dimensional twisted Eguchi-Kawai model is investigated numerically. The results for the plaquette energy agree with those of the known Monte Carlo calculations. The new result is the distribution of eigenvalues of the plaquette matrix. In the strong coupling phase this distribution is smooth, whereas in the weak coupling phase a gap is clearly seen

Adaptive complementary fuzzy self-recurrent wavelet neural network controller for the electric load simulator system

Directory of Open Access Journals (Sweden)

Wang Chao

2016-03-01

Full Text Available Due to the complexities existing in the electric load simulator, this article develops a high-performance nonlinear adaptive controller to improve the torque tracking performance of the electric load simulator, which mainly consists of an adaptive fuzzy self-recurrent wavelet neural network controller with variable structure (VSFSWC and a complementary controller. The VSFSWC is clearly and easily used for real-time systems and greatly improves the convergence rate and control precision. The complementary controller is designed to eliminate the effect of the approximation error between the proposed neural network controller and the ideal feedback controller without chattering phenomena. Moreover, adaptive learning laws are derived to guarantee the system stability in the sense of the Lyapunov theory. Finally, the hardware-in-the-loop simulations are carried out to verify the feasibility and effectiveness of the proposed algorithms in different working styles.

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

International Nuclear Information System (INIS)

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

2005-01-01

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

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

Science.gov (United States)

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

2012-06-01

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

Self-diffusion in monodisperse three-dimensional magnetic fluids by molecular dynamics simulations

Energy Technology Data Exchange (ETDEWEB)

Dobroserdova, A.B. [Ural Federal University, Lenin Av. 51, Ekaterinburg (Russian Federation); Kantorovich, S.S., E-mail: alla.dobroserdova@urfu.ru [Ural Federal University, Lenin Av. 51, Ekaterinburg (Russian Federation); University of Vienna, Sensengasse 8, Vienna (Austria)

2017-06-01

In the present work we study the self-diffusion behaviour in the three-dimensional monodisperse magnetic fluids using the Molecular Dynamics Simulation and Density Functional Theory. The peculiarity of computer simulation is to study two different systems: dipolar and soft sphere ones. In the theoretical method, it is important to choose the approximation for the main structures, which are chains. We compare the theoretical results and the computer simulation data for the self-diffusion coefficient as a function of the particle volume fraction and magnetic dipole-dipole interaction parameter and find the qualitative and quantitative agreement to be good. - Highlights: • The paper deals with the study of the self-diffusion in monodisperse three-dimensional magnetic fluids. • The theoretical approach contains the free energy density functional minimization. • Computer simulations are performed by the molecular dynamics method. • We have a good qualitative and quantitative agreement between the theoretical results and computer simulation data.

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.

Temperature control in molecular dynamic simulations of non-equilibrium processes

International Nuclear Information System (INIS)

Toton, Dawid; Lorenz, Christian D; Rompotis, Nikolaos; Martsinovich, Natalia; Kantorovich, Lev

2010-01-01

Thermostats are often used in various condensed matter problems, e.g. when a biological molecule undergoes a transformation in a solution, a crystal surface is irradiated with energetic particles, a crack propagates in a solid upon applied stress, two surfaces slide with respect to each other, an excited local phonon dissipates its energy into a crystal bulk, and so on. In all of these problems, as well as in many others, there is an energy transfer between different local parts of the entire system kept at a constant temperature. Very often, when modelling such processes using molecular dynamics simulations, thermostatting is done using strictly equilibrium approaches serving to describe the NVT ensemble. In this paper we critically discuss the applicability of such approaches to non-equilibrium problems, including those mentioned above, and stress that the correct temperature control can only be achieved if the method is based on the generalized Langevin equation (GLE). Specifically, we emphasize that a meaningful compromise between computational efficiency and a physically appropriate implementation of the NVT thermostat can be achieved, at least for solid state and surface problems, if the so-called stochastic boundary conditions (SBC), recently derived from the GLE (Kantorovich and Rompotis 2008 Phys. Rev. B 78 094305), are used. For SBC, the Langevin thermostat is only applied to the outer part of the simulated fragment of the entire system which borders the surrounding environment (not considered explicitly) serving as a heat bath. This point is illustrated by comparing the performance of the SBC and some of the equilibrium thermostats in two problems: (i) irradiation of the Si(001) surface with an energetic CaF 2 molecule using an ab initio density functional theory based method, and (ii) the tribology of two amorphous SiO 2 surfaces coated with self-assembled monolayers of methyl-terminated hydrocarbon alkoxylsilane molecules using a classical atomistic

Quantum qubit measurement by a quantum point contact with a quantum Langevin equation approach

International Nuclear Information System (INIS)

Dong, Bing; Lei, X.L.; Horing, N.J.M.; Cui, H.L.

2007-01-01

We employ a microscopic quantum Heisenberg-Langevin equation approach to establish a set of quantum Bloch equations for a two-level system (coupled quantum dots) capacitively coupled to a quantum point contact (QPC). The resulting Bloch equations facilitate our analysis of qubit relaxation and decoherence in coupled quantum dots induced by measurement processes at arbitrary bias-voltage and temperature. We also examine the noise spectrum of the meter output current for a symmetric qubit. These results help resolve a recent debate about a quantum oscillation peak in the noise spectrum. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Self-Consistent Scheme for Spike-Train Power Spectra in Heterogeneous Sparse Networks.

Science.gov (United States)

Pena, Rodrigo F O; Vellmer, Sebastian; Bernardi, Davide; Roque, Antonio C; Lindner, Benjamin

2018-01-01

Recurrent networks of spiking neurons can be in an asynchronous state characterized by low or absent cross-correlations and spike statistics which resemble those of cortical neurons. Although spatial correlations are negligible in this state, neurons can show pronounced temporal correlations in their spike trains that can be quantified by the autocorrelation function or the spike-train power spectrum. Depending on cellular and network parameters, correlations display diverse patterns (ranging from simple refractory-period effects and stochastic oscillations to slow fluctuations) and it is generally not well-understood how these dependencies come about. Previous work has explored how the single-cell correlations in a homogeneous network (excitatory and inhibitory integrate-and-fire neurons with nearly balanced mean recurrent input) can be determined numerically from an iterative single-neuron simulation. Such a scheme is based on the fact that every neuron is driven by the network noise (i.e., the input currents from all its presynaptic partners) but also contributes to the network noise, leading to a self-consistency condition for the input and output spectra. Here we first extend this scheme to homogeneous networks with strong recurrent inhibition and a synaptic filter, in which instabilities of the previous scheme are avoided by an averaging procedure. We then extend the scheme to heterogeneous networks in which (i) different neural subpopulations (e.g., excitatory and inhibitory neurons) have different cellular or connectivity parameters; (ii) the number and strength of the input connections are random (Erdős-Rényi topology) and thus different among neurons. In all heterogeneous cases, neurons are lumped in different classes each of which is represented by a single neuron in the iterative scheme; in addition, we make a Gaussian approximation of the input current to the neuron. These approximations seem to be justified over a broad range of parameters as

Self-Consistent Scheme for Spike-Train Power Spectra in Heterogeneous Sparse Networks

Directory of Open Access Journals (Sweden)

Rodrigo F. O. Pena

2018-03-01

Full Text Available Recurrent networks of spiking neurons can be in an asynchronous state characterized by low or absent cross-correlations and spike statistics which resemble those of cortical neurons. Although spatial correlations are negligible in this state, neurons can show pronounced temporal correlations in their spike trains that can be quantified by the autocorrelation function or the spike-train power spectrum. Depending on cellular and network parameters, correlations display diverse patterns (ranging from simple refractory-period effects and stochastic oscillations to slow fluctuations and it is generally not well-understood how these dependencies come about. Previous work has explored how the single-cell correlations in a homogeneous network (excitatory and inhibitory integrate-and-fire neurons with nearly balanced mean recurrent input can be determined numerically from an iterative single-neuron simulation. Such a scheme is based on the fact that every neuron is driven by the network noise (i.e., the input currents from all its presynaptic partners but also contributes to the network noise, leading to a self-consistency condition for the input and output spectra. Here we first extend this scheme to homogeneous networks with strong recurrent inhibition and a synaptic filter, in which instabilities of the previous scheme are avoided by an averaging procedure. We then extend the scheme to heterogeneous networks in which (i different neural subpopulations (e.g., excitatory and inhibitory neurons have different cellular or connectivity parameters; (ii the number and strength of the input connections are random (Erdős-Rényi topology and thus different among neurons. In all heterogeneous cases, neurons are lumped in different classes each of which is represented by a single neuron in the iterative scheme; in addition, we make a Gaussian approximation of the input current to the neuron. These approximations seem to be justified over a broad range of

Bounds and self-consistent estimates for elastic constants of granular polycrystals composed of orthorhombics or crystal with higher symmetries

Energy Technology Data Exchange (ETDEWEB)

Berryman, J. G.

2011-02-01

Methods for computing Hashin-Shtrikman bounds and related self-consistent estimates of elastic constants for polycrystals composed of crystals having orthorhombic symmetry have been known for about three decades. However, these methods are underutilized, perhaps because of some perceived difficulties with implementing the necessary computational procedures. Several simplifications of these techniques are introduced, thereby reducing the overall computational burden, as well as the complications inherent in mapping out the Hashin-Shtrikman bounding curves. The self-consistent estimates of the effective elastic constants are very robust, involving a quickly converging iteration procedure. Once these self-consistent values are known, they may then be used to speed up the computations of the Hashin-Shtrikman bounds themselves. It is shown furthermore that the resulting orthorhombic polycrystal code can be used as well to compute both bounds and self-consistent estimates for polycrystals of higher-symmetry tetragonal, hexagonal, and cubic (but not trigonal) materials. The self-consistent results found this way are shown to be the same as those obtained using the earlier methods, specifically those methods designed specially for each individual symmetry type. But the Hashin-Shtrikman bounds found using the orthorhombic code are either the same or (more typically) tighter than those found previously for these special cases (i.e., tetragonal, hexagonal, and cubic). The improvement in the Hashin-Shtrikman bounds is presumably due to the additional degrees of freedom introduced into the available search space.

Self consistent field theory of virus assembly

Science.gov (United States)

Li, Siyu; Orland, Henri; Zandi, Roya

2018-04-01

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

Pathological behavior of the open-shell restricted self-consistent-field equations

International Nuclear Information System (INIS)

Moscardo, F.; Alvarez-Collado, J.R.

1979-01-01

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

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.

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.

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

DEFF Research Database (Denmark)

Toscano, Giuseppe; Straubel, Jakob; Kwiatkowski, Alexander

2015-01-01

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

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

Science.gov (United States)

Bolemon, Jay S.; Etzold, David J.

1974-01-01

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

Psychometric testing on the NLN Student Satisfaction and Self-Confidence in Learning, Simulation Design Scale, and Educational Practices Questionnaire using a sample of pre-licensure novice nurses.

Science.gov (United States)

Franklin, Ashley E; Burns, Paulette; Lee, Christopher S

2014-10-01

In 2006, the National League for Nursing published three measures related to novice nurses' beliefs about self-confidence, scenario design, and educational practices associated with simulation. Despite the extensive use of these measures, little is known about their reliability and validity. The psychometric properties of the Student Satisfaction and Self-Confidence in Learning Scale, Simulation Design Scale, and Educational Practices Questionnaire were studied among a sample of 2200 surveys completed by novice nurses from a liberal arts university in the southern United States. Psychometric tests included item analysis, confirmatory and exploratory factor analyses in randomly-split subsamples, concordant and discordant validity, and internal consistency. All three measures have sufficient reliability and validity to be used in education research. There is room for improvement in content validity with the Student Satisfaction and Self-Confidence in Learning and Simulation Design Scale. This work provides robust evidence to ensure that judgments made about self-confidence after simulation, simulation design and educational practices are valid and reliable. Copyright © 2014 Elsevier Ltd. All rights reserved.

Simulation study of self-sustainment mechanism in reversed-field pinch configuration

International Nuclear Information System (INIS)

Kusano, Kanya; Sato, Tetsuya.

1989-09-01

3D magnetohydrodynamic (MHD) simulations are carried out in order to reveal the fundamental mechanism of the self-sustainment process in the reversed-field pinch plasma. It is confirmed that the RFP configuration is sustained in a cyclic process, where the MHD relaxation phase and the resistive diffusion phase appear cyclically and alternatively. In the MHD relaxation process, the RFP plasma approaches a Taylor's minimum energy state, but it departs from there in the diffusion process. In other words, since MHD relaxation processes periodically release excess magnetic energy accumulated in the resistive diffusion phase, RFP plasma can stay in the neighborhood of the minimum energy state. The mechanism of this cyclic process is disclosed. Namely, when at least two ideal kink (m = 1) modes becomes unstable, MHD relaxation can take place. This is because the MHD relaxation progresses through nonlinear reconnection of the m = 0 mode, which is driven by nonlinear coupling between the unstable kink modes. Therefore, self-sustainment processes can be achieved by the nonlinear effects of essentially the m = 0 and 1 modes. The quantitative dependence of the relaxation-diffusion cycle on the aspect ratio of the device is considered along with its dependence on the magnetic Reynolds, number. These results are consistent with recent experiments and indicate that a coherent oscillation, which is often observed in experiments, is necessary for self-sustainment. The influence of self-sustainment processes on particle confinement is briefly discussed. (author)

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

International Nuclear Information System (INIS)

Campagnoli, G.; Tosatti, E.

1981-04-01

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

Self-consistent Hartree-Fock RPA calculations in 208Pb

Science.gov (United States)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

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

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

Science.gov (United States)

Zhu, Ying; Herbert, John M.

2018-01-01

The "real time" formulation of time-dependent density functional theory (TDDFT) involves integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states) and for systems where the density of states is large. Integration of the TDKS equation is complicated by the time-dependent nature of the effective Hamiltonian, and we introduce several predictor/corrector algorithms to propagate the density matrix, one of which can be viewed as a self-consistent extension of the widely used modified-midpoint algorithm. The predictor/corrector algorithms facilitate larger time steps and are shown to be more efficient despite requiring more than one Fock build per time step, and furthermore can be used to detect a divergent simulation on-the-fly, which can then be halted or else the time step modified.

Self-consistent method for quantifying indium content from X-ray spectra of thick compound semiconductor specimens in a transmission electron microscope.

Science.gov (United States)

Walther, T; Wang, X

2016-05-01

Based on Monte Carlo simulations of X-ray generation by fast electrons we calculate curves of effective sensitivity factors for analytical transmission electron microscopy based energy-dispersive X-ray spectroscopy including absorption and fluorescence effects, as a function of Ga K/L ratio for different indium and gallium containing compound semiconductors. For the case of InGaN alloy thin films we show that experimental spectra can thus be quantified without the need to measure specimen thickness or density, yielding self-consistent values for quantification with Ga K and Ga L lines. The effect of uncertainties in the detector efficiency are also shown to be reduced. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

Self-Consistent Study of Conjugated Aromatic Molecular Transistors

International Nuclear Information System (INIS)

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

2010-01-01

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

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

Science.gov (United States)

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

2014-01-01

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

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

International Nuclear Information System (INIS)

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

2002-01-01

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