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We investigate different approaches to derive the proper Floquet-based quantum–classical Liouville equation (F-QCLE) for laser-driven electron-nuclear dynamics. The first approach projects the operator form of the standard QCLE onto the diabatic Floquet basis and then transforms to the adiabatic representation. The second approach directly projects the QCLE onto the Floquet adiabatic basis. Both approaches yield a form that is similar to the usual QCLE with two modifications: (1) The electronic degrees of freedom are expanded to infinite dimension and (2) the nuclear motion follows Floquet quasi-energy surfaces. However, the second approach includes an additional cross derivative force due to the dual dependence on time and nuclear motion of the Floquet adiabatic states. Our analysis and numerical tests indicate that this cross derivative force is a fictitious artifact, suggesting that one cannot safely exchange the order of Floquet state projection with adiabatic transformation. Our results are in accord with similar findings by Izmaylov et al., [J. Chem. Phys. 140, 084104 (2014)] who found that transforming to the adiabatic representation must always be the last operation applied, although now we have extended this result to a time-dependent Hamiltonian. This paper and the proper derivation of the F-QCLE should lay the basis for further improvements of Floquet surface hopping. [ABSTRACT FROM AUTHOR]

In a previous paper, a calculation system for a high-accuracy, high-speed calculation of a one-dimensional (1D) Poisson equation based on the interpolation finite difference method was shown. Spatial high-order finite difference (FD) schemes, including a usual second-order accurate centered space FD scheme, are instantaneously derived on the equally spaced/unequally spaced grid points based on the definition of the Lagrange polynomial function. The upper limit of the higher order FD scheme is not theoretically limited but is studied up to the tenth order, following the previous paper. In the numerical analyses of the 1D Poisson equation published in the previous paper, the FD scheme setting method, SAPI (m), m = 2, 4, ..., 10, was defined. Due to specifying the value of m, the setting of FD schemes is uniquely defined. This concept is extended to the numerical analysis of two-dimensional Poisson equations. In this paper, we focus on Poiseuille flows passing through arbitrary cross sections as numerical calculation examples. Over regular and irregular domains, three types of FD methods—(i) forward time explicit method, (ii) time marching successive displacement method, and (iii) alternative direction implicit method—are formulated, and their characteristics of convergence and numerical calculation errors are investigated. The numerical calculation system of the 2D Poisson equation formulated in this paper enables high-accuracy and high-speed calculation by the high-order difference in an arbitrary domain. Especially in the alternative direction implicit method using the band diagonal matrix algorithm, convergence is remarkably accelerated, and high-speed calculation becomes possible. [ABSTRACT FROM AUTHOR]

The importance of molecular electrostatic interactions in aqueous solution has motivated extensive research into physical models and numerical methods for their estimation. The computational costs associated with simulations that include many explicit water molecules have driven the development of implicit-solvent models, with generalized-Born (GB) models among the most popular of these. In this paper, we analyze a boundary-integral equation interpretation for the Coulomb-field approximation (CFA), which plays a central role in most GB models. This interpretation offers new insights into the nature of the CFA, which traditionally has been assessed using only a single point charge in the solute. The boundary-integral interpretation of the CFA allows the use of multiple point charges, or even continuous charge distributions, leading naturally to methods that eliminate the interpolation inaccuracies associated with the Still equation. This approach, which we call boundary-integral-based electrostatic estimation by the CFA (BIBEE/CFA), is most accurate when the molecular charge distribution generates a smooth normal displacement field at the solute-solvent boundary, and CFA-based GB methods perform similarly. Conversely, both methods are least accurate for charge distributions that give rise to rapidly varying or highly localized normal displacement fields. Supporting this analysis are comparisons of the reaction-potential matrices calculated using GB methods and boundary-element-method (BEM) simulations. An approximation similar to BIBEE/CFA exhibits complementary behavior, with superior accuracy for charge distributions that generate rapidly varying normal fields and poorer accuracy for distributions that produce smooth fields. This approximation, BIBEE by preconditioning (BIBEE/P), essentially generates initial guesses for preconditioned Krylov-subspace iterative BEMs. Thus, iterative refinement of the BIBEE/P results recovers the BEM solution; excellent agreement is obtained in only a few iterations. The boundary-integral-equation framework may also provide a means to derive rigorous results explaining how the empirical correction terms in many modern GB models significantly improve accuracy despite their simple analytical forms. [ABSTRACT FROM AUTHOR]

The nonparametric estimation of the distribution of relaxation-time approach is not as frequently used in the analysis of dispersed response of dielectric or conductive materials as are other immittance data analysis methods based on parametric curve fitting techniques. Nevertheless, such distributions can yield important information about the physical processes present in measured material. In this paper, we apply two quite different numerical inversion methods to estimate the distribution of relaxation times for glassy Li0.5La0.5TiO3 dielectric frequency-response data at 225 K. Both methods yield unique distributions that agree very closely with the actual exact one accurately calculated from the corrected bulk-dispersion Kohlrausch model established independently by means of parametric data fit using the corrected modulus formalism method. The obtained distributions are also greatly superior to those estimated using approximate function equations given in the literature. [ABSTRACT FROM AUTHOR]

Current constant pressure molecular-dynamics (MD) algorithms are not consistent with the recent reformulation of the isothermal-isobaric (NpT) ensemble. The NpT ensemble partition function requires the use of a “shell” molecule to identify uniquely the volume of the system, thereby avoiding the redundant counting of configurations [e.g., G. J. M. Koper and H. Reiss, J. Phys. Chem. 100, 422 (1996); D. S. Corti, Phys. Rev. E, 64, 016128 (2001)]. So far, only the NpT Monte Carlo method has been updated to allow the system volume to be defined by a shell particle [D. S. Corti, Mol. Phys. 100, 1887 (2002)]. A shell particle has yet to be incorporated into MD simulations. The proper modification of the NpT MD algorithm is therefore the subject of this paper. Unlike Andersen’s method [H. C. Andersen, J. Chem. Phys. 72, 2384 (1980)] where a piston of unknown mass serves to control the response time of volume fluctuations, the newly proposed equations of motion impose a constant external pressure via the introduction of a shell particle of known mass. Hence, the system itself sets the time scales for pressure and volume fluctuations. The new algorithm is subject to a number of fundamentally rigorous tests to ensure that the equations of motion sample phase space correctly. We also show that the Hoover NpT algorithm [W. G. Hoover, Phys. Rev. A. 31, 1695 (1985); 34, 2499 (1986)] does sample phase correctly, but only when periodic boundary conditions are employed. [ABSTRACT FROM AUTHOR]

We suggest a practical solution to dealing with the three-body interactions in the transcorrelated variational Monte Carlo method (TC-VMC). In the TC-VMC method, which was suggested in our previous paper [N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003)], the Jastrow–Slater-type wave function is efficiently optimized through a self-consistent procedure by minimizing the variance of the local energy. The three-body terms in the transcorrelated self-consistent-field equation, which have been simply ignored in our previous works, are efficiently calculated by the Monte Carlo numerical integration. We found that our treatment for the three-body interactions is successful for atoms from Li to Ne. [ABSTRACT FROM AUTHOR]

This paper is devoted to a specific difficulty related to the electronic nonadiabatic coupling terms (NACT), namely, how to determine correctly their signs. It is well known that correct NACTs, including their signs, are crucial for any numerical treatment of the nuclear Schrödinger equation [see, i.e., A. Kuppermaan and R. Abrol, Adv. Chem. Phys. 124, 283 (2003)]. In most cases the derivation of the correct sign of the nonadiabatic coupling matrix (NACM) is done employing various continuity procedures. However, there are cases where these procedures do not suffice and for these cases we suggest to apply an additional procedure based on a mathematical lemma which asserts that the exponentiated line integral which yields the D matrix is invariant with respect to the initial point of the integration [M. Baer, J. Phys. Chem. A 104, 3181 (2000)]. In the numerical study we apply this lemma to determine the signs of the 3×3 NACM elements for the three excited states of the {H2,O} system (some of these NACTs are presented here for the first time). It turns out that the ab initio treatment yields results from which one can form eight different 3×3 NACMs. However the application of this lemma (which does not require any significant additional numerical effort) reduces this number to two. The final selection is done by an enhanced numerical study which requires more accurate calculations. [ABSTRACT FROM AUTHOR]

Among the methods of the numerical analysis of the physical phenomena of the continuum, the finite difference method (FDM) is the first examined method and has been established as a full numerical calculation system over the regular domain. However, there is a general perception that generality in numerical calculations cannot be expected over complex irregular domains. As using the FDM, the development of computational methods that are applicable over any irregular domain is considered to be a very important contemporary problem. In the FDM, there is a marked characteristic that the theory developed by the (spatial) one-dimensional (1D) problem is naturally applied to the 2D and 3D problems. The calculation method is called the interpolation FDM (IFDM). In this paper, attention is paid to 1D Laplace and Poisson equations, and the whole image of the IFDM using the algebraic polynomial interpolation method (APIM), the IFDM-APIM, is described. Based on the Lagrange interpolation function, the spatial difference schemes from 2nd order to 10th order including odd order are calculated and defined instantaneously over equally/unequally spaced grid points, then, high-order accurate and high-speed computations become possible. [ABSTRACT FROM AUTHOR]

We present results from numerical analysis of the equations derived in the Gaussian self-consistent method for kinetics at the collapse transition of a homopolymer in dilute solution. The kinetic laws are obtained with and without hydrodynamics for different quench depths and viscosities of the solvent. Some of our earlier analytical estimates are confirmed, and new ones generated. Thus the first kinetic stage for small quenches is described by a power law decrease in time of the squared radius of gyration with the universal exponent αi=9/11 (7/11) with (without) hydrodynamics. We find the scaling laws of the characteristic time of the coarsening stage, τm∼Nγm, and the final relaxation time, τf∼Nγf, as a function of the degree of polymerization N. These exponents are equal to γm=3/2, γf=1 in the regime of strong hydrodynamic interaction, and γm=2, γf=5/3 without hydrodynamics. We regard this paper as the completion of our work on the collapse kinetics of a bead and spring model of a homopolymer, but discuss the possibility of studying more complex systems. © 1996 American Institute of Physics. [ABSTRACT FROM AUTHOR]

This paper numerically investigates the influence of a uniform magnetic field on the droplet formation process at a microfluidic flow focusing configuration. The mathematical model was formulated by considering the balance of forces such as interfacial tension, magnetic force, and viscous stress across the liquid/liquid interface. A linearly magnetizable fluid was assumed. The magnetic force acts as a body force where the magnetic permeability jumps across the interface. The governing equations were solved with finite volume method on a Cartesian fixed staggered grid. The evolution of the interface was captured by the particle level set method. The code was validated with the equilibrium steady state of a ferrofluid droplet exposed to a uniform magnetic field. The evolution of the droplet formation in a flow focusing configuration was discussed. The paper mainly analyzes the effects of magnetic Bond number and the susceptibility on the velocity field and the droplet size. The droplet size increased with increasing magnetic strength and susceptibility. [ABSTRACT FROM AUTHOR]

The paper considers the neuron model of Hindmarsh–Rose and studies in detail the system dynamics which controls the transition between the spiking and bursting regimes. In particular, such a passage occurs in a chaotic region and different explanations have been given in the literature to represent the process, generally based on a slow-fast decomposition of the neuron model. This paper proposes a novel view of the chaotic spiking-bursting transition exploiting the whole system dynamics and putting in evidence the essential role played in the phenomenon by the manifolds of the equilibrium point. An analytical approximation is developed for the related crucial elements and a subsequent numerical analysis signifies the properness of the suggested conjecture. [ABSTRACT FROM AUTHOR]

In this paper acoustic agglomeration of aerosols is studied in its simplest form, using a time-averaged form of the coalescence equations. An acoustic coagulation kernel is introduced that neglects all nonlinear effects, as well as particle interactions. Based on this model, it is shown that an acoustic frequency exists that optimizes the coalescence process. This optimum frequency does not have a unique value for all distributions, but for size distributions that are not too wide, it is given by ω[SUBopt] =1/τ*, where τ* is the relaxation time of a particle having a diameter corresponding to the mode count diameter of the initial size distribution function. The paper also includes the result of a numerical integration of the coalescence equations for typical aerosol distributions; which show their evolution under the influence of a sound wave. [ABSTRACT FROM AUTHOR]

In this paper, we prove that the modified Camassa–Holm equation is Painlevé integrable. We also study the orbital stability problem of negative solitary waves for this integrable equation. It is shown that the negative solitary waves are stable for arbitrary wave speed of propagation. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the existence of weak solutions of the coupled time-dependent Ginzburg-Landau equations and establish the global existence of weak solutions to the equations by Galerkin method and compactness theory. [ABSTRACT FROM AUTHOR]

In this paper, the synchronization behavior of the Hindmarsh–Rose neuron model over Newman–Watts networks is investigated. The uniform synchronizing coupling strength is determined through both numerically solving the network’s differential equations and the master-stability-function method. As the average degree is increased, the gap between the global synchronizing coupling strength, i.e., the one obtained through the numerical analysis, and the strength necessary for the local stability of the synchronization manifold, i.e., the one obtained through the master-stability-function approach, increases. We also find that this gap is independent of network size, at least in a class of networks considered in this work. Limiting the analysis to the master-stability-function formalism for large networks, we find that in those networks with size much larger than the average degree, the synchronizing coupling strength has a power-law relation with the shortcut probability of the Newman–Watts network. The synchronization behavior of the network of nonidentical Hindmarsh–Rose neurons is investigated by numerically solving the equations and tracking the average synchronization error. The synchronization of identical Hindmarsh–Rose neurons coupled over clustered Newman–Watts networks, networks with dense intercluster connections but sparsely in intracluster linkage, is also addressed. It is found that the synchronizing coupling strength is influenced mainly by the probability of intercluster connections with a power-law relation. We also investigate the complementary role of chemical coupling in providing complete synchronization through electrical connections. [ABSTRACT FROM AUTHOR]

This paper studies low-regularity solutions of the periodic Fornberg–Whitham equation with initial value. The existence and the uniqueness of solutions are proved. The results are illustrated by considering the periodic peakons of the periodic Fornberg–Whitham equation. [ABSTRACT FROM AUTHOR]

In this paper, we derive a new ten-point multisymplectic scheme for the regularized long-wave equation from its Bridges’ multisymplectic form. The new scheme is an explicit scheme in the sense that it does not need iteration. We discuss some properties of the new scheme. The performance and the efficiency of the new scheme are illustrated by solving several test examples. The obtained results are presented and compared with previous methods. Numerical results indicate that the multisymplectic scheme cannot only obtain satisfied solutions for the regularized long-wave equation but also keep three invariants of motion which are evaluated to determine the conservation properties of the algorithm very well. [ABSTRACT FROM AUTHOR]

The well-known diffraction grating equation can be represented by a simple and useful graph that makes the analysis of the diffraction orders produced by a grating easier. This paper explains the construction of the graph and how to use it with an example. [ABSTRACT FROM AUTHOR]

Microscopic models with anomalous diffusion, which include the Comb model and its generalization for the finite width of the backbone, have been considered in this paper. The physical mechanisms of the subdiffusion random walks have been established. The first comes from the permanent return of the diffusing particle to the initial point of the diffusion due to “effective reducing” of the dimensionality of the considered system to the quasi-one-dimensional system. This physical mechanism has been obtained in the Comb model and in the model with a strip. The second mechanism of the subdiffusion is connected with random capture on the traps of diffusing particles and their ensuing random release from the traps. It has been shown that these different mechanisms of subdiffusion have been described by the different generalized diffusion equations of fractional order. The solutions of these different equations have been obtained, and the physical sense of the fractional order generalized equations has been discussed. [ABSTRACT FROM AUTHOR]

In this paper, a theoretical model is described and demonstrated that serves as a useful tool for understanding K-shell radiating Z-pinch plasma behavior. Such understanding requires a self-consistent solution to the complete nonlocal thermodynamic equilibrium kinetics and radiation transport in order to realistically model opacity effects and the high-temperature state of the plasma. For this purpose, we have incorporated into the MACH2 two-dimensional magnetohydrodynamic (MHD) code [R. E. Peterkin et al., J. Comput. Phys. 140, 148 (1998)] an equation of state, called the tabular collisional radiative equilibrium (TCRE) model [J. W. Thornhill et al., Phys. Plasmas 8, 3480 (2001)], that provides reasonable approximations to the plasma’s opacity state. MACH2 with TCRE is applied toward analyzing the multidimensional implosion behavior that occurred in Decade Quad (DQ) [D. Price et al., Proceedings of the 12th IEEE Pulsed Power Conference, Monterey, CA, edited by C. Stallings and H. Kirbie (IEEE, New York, 1999), p. 489] argon gas puff experiments that employed a 12 cm diameter nozzle with and without a central gas jet on axis. Typical peak drive currents and implosion times in these experiments were ∼6 MA and ∼230 ns. By using Planar Laser Induced Fluorescence measured initial density profiles as input to the calculations, the effect these profiles have on the ability of the pinch to efficiently produce K-shell emission can be analyzed with this combined radiation-MHD model. The calculated results are in agreement with the experimental result that the DQ central-jet configuration is superior to the no-central-jet experiment in terms of producing more K-shell emission. These theoretical results support the contention that the improved operation of the central-jet nozzle is due to the better suppression of instabilities and the higher-density K-shell radiating conditions that the central-jet configuration promotes. When we applied the model toward projecting argon K-shell yield behavior for Sandia National Laboratories’ ZR machine (∼25 MA peak drive currents, ∼100 ns implosion times) [D. McDaniel et al., Proceedings of the 5th International Conference on Dense Z-Pinches, Albuquerque, NM, 2002, edited by J. Davis, C. Deeney, and N. R. Pereira (American Institute of Physics, New York, 2002), Vol. 651, p. 23] for experiments that utilize the 12 cm diameter central-jet nozzle configuration, it predicts over 1 MJ of K-shell emission is attainable. [ABSTRACT FROM AUTHOR]

The direct description of chemical reactions by the Boltzmann equation still involves some difficulties in the kinetic theory. In this paper, we describe diatomic molecular dissociation due to transitions of vibrational quantum states resulting from inelastic collisions. These can be described by the Wang Chang-Uhlenbeck (WCU) equation. To avoid direct evaluation of the strong nonlinear collision kernel of the WCU equation, we used a kinetic equation. For accurate description of the dissociation process, we describe improvements we made to the conventional inelastic collision model (the so-called Morse model). Combining this inelastic collision model with the gas mixture model by Oguchi, we formulated a model for representing diatomic molecular dissociations. We validated this model by simulating a hypersonic shock layer with diatomic molecular dissociation. [ABSTRACT FROM AUTHOR]

When continuous systems are discretized, their solutions depend on the time step chosen a priori. Such solutions are not necessarily spurious in the sense that they can still correspond to a solution of the differential equations but with a displacement in the parameter space. Consequently, it is of great interest to obtain discrete equations which are robust even when the discretization time step is large. In this paper, different discretizations of the Lorenz system are discussed versus the values of the discretization time step. It is shown that the sets of difference equations proposed are more robust versus increases of the time step than conventional discretizations built with standard schemes such as the forward Euler, backward Euler, or centered finite difference schemes. The nonstandard schemes used here are Mickens’ scheme and Monaco and Normand-Cyrot’s scheme. [ABSTRACT FROM AUTHOR]

In this paper we examine the accuracy and efficiency of reconstructing the vibroacoustic quantities generated by a vibrating structure in half-space by using hybrid near-field acoustic holography (NAH) and modified Helmholtz equation least squares (HELS) formulations. In hybrid NAH, we combine modified HELS with an inverse boundary element method (IBEM) to reconstruct a vibroacoustic field. The main advantage of this approach is that the majority of the input data can be regenerated but not measured, thus the efficiency is greatly enhanced. In modified HELS, we expand the field acoustic pressure in terms of outgoing and incoming spherical waves and specify the corresponding expansion coefficients by solving a system of equations obtained by matching the assumed-form solution to the measured acoustic pressure. Here the system of equations is ill conditioned and Tikhonov regularization is implemented through singular value decomposition (SVD) and the generalized cross-validation (GCV) method. Numerical examples of a dilating and oscillating spheres and finite cylinder are demonstrated. Test results show that hybrid NAH can yield a more accurate reconstruction than does a modified HELS, but a modified HELS is more efficient than is hybrid NAH [Work supported by NSF]. 2005 Acoustical Society of America. [ABSTRACT FROM AUTHOR]

While the standard Bhatnagar–Gross–Krook (BGK) model leads to the wrong Prandtl number, the BGK model with velocity dependent collision frequency as well as the ellipsoidal statistical BGK (ES-BGK) model can be adjusted to give its proper value of 2/3. In this paper, the BGK model with velocity dependent collision frequency is considered in some detail. The corresponding thermal conductivity and viscosity are computed from the Chapman–Enskog method, and several velocity-dependent collision frequencies are introduced which all give the proper Prandtl number. The models are tested for Couette flow, and the results are compared to solutions obtained with the ES-BGK model, and the direct simulation Monte Carlo method. The simulations rely on a numerical scheme that ensures positivity of solutions, conservation of moments, and dissipation of entropy. The advantages and disadvantages of the various BGK models are discussed. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]

This paper investigates the shock formation distance in a bounded sound beam of finite amplitude by solving the Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation using frequency-domain numerical method. Simulation results reveal that, besides the nonlinearity and absorption, the diffraction is another important factor that affects the shock formation of a bounded sound beam. More detailed discussions of the shock formation in a bounded sound beam, such as the waveform of sound pressure and the spatial distribution of shock formation, are also presented and compared for different parameters. [ABSTRACT FROM AUTHOR]

This paper investigates the first order image charge effects of circular conducting pipe on an intense off-axis continuous charged particle beam propagating through an alternating-gradient focusing channel. The equations of motion for the centroid and envelopes of slightly off-axis beam are derived and used to determine the equilibrium and stability conditions for the beam transport. The envelope oscillation frequencies of the mismatched beam are obtained by the smooth approximation method and by numerical evaluation of the linearly perturbed envelope equations. Depending on the beam intensity and focusing parameters, it is found that the frequency of the out-of-phase mode of envelope oscillation is reduced due to the presence of the conducting wall. Detailed numerical results for off-axis beam transport in a quadrupole lattice are presented and the stable regimes in the parameter space are determined numerically. It is observed that the unstable region for the envelope evolution with image charge effects depends on beam intensity and external focusing strength and increases with the off centering of the beam. [ABSTRACT FROM AUTHOR]

This paper reports the design and analysis of a type of piezoresistive pressure sensor for micro-pressure measurement with a cross beam-membrane (CBM) structure. This new silicon substrate-based sensor has the advantages of a miniature structure and high sensitivity, linearity, and accuracy. By using the finite element method to analyze the stress distribution of the new structure and subsequently deducing the relationship between structural dimensions and mechanical performances, equations used to determine the CBM structure are established. Based on the CBM model and our stress and deflections equations, sensor fabrication is then performed on the silicon wafer via a process including anisotropy chemical etching and inductively coupled plasma. The structure's merits, such as linearity, sensitivity, and repeatability, have been investigated under the pressure of 5 kPa. Our results show that the precision of these equations is ±0.19%FS, indicating that this new small-sized structure offers easy preparation, high sensitivity, and high accuracy for micro-pressure measurement. [ABSTRACT FROM AUTHOR]