Correlated electron dynamics with time-dependent quantum Monte Carlo: three-dimensional helium

Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By solving concurrently sets of up to 20,000 coupled 3D time-dependent Schro?dinger equations for the guide waves and corresponding sets of first order equations of motion for the Monte Carlo walkers we obtain ground state energies in close agreement with the exact values. The combined use of spherical coordinates and B-splines along the radial coordinate proves to be especially accurate and efficient for such calculations. Our results for the dipole response and the ionization of an atom with un-correlated electrons are in good agreement with the predictions of the conventional time-dependent Hartree-Fock method while the calculations with correlated electrons show enhanced ionization that is due to the electron-electron repulsion.     

Alkatrienyl Sulfoxides and Sulfones,VIII: Diels–Alder Reaction of 3‐Methylpenta‐1,2,4‐trienyl Phenyl Sulfoxide with Maleic Anhydride

Regio‐and stereo‐selective Diels–Alder reaction of 3‐methylpenta‐1,2,4‐trienyl phenyl sulfoxide with maleic anhydride in the absence or presence of a Lewis acid as catalyst with formation of sulfinyl‐substituted benzofuran or norbornene cycloadducts, respectively, is described.     

Investigation of the magnetic properties of the Fe2-xCrxCaO4 system

Conclusions Due to the fact that the iron ions in two neighbouring elementary cells along the c-axis are in symmetry positions in relation to the oxygen anion (through which the interaction with other iron ions is achieved), the stronger 120° and 130° interactions could be considered as interactions not by zigzag-formed chains, but by the folded planes with c-axis as a generant, i.e., the quasi-twodimensional magnetic properties are evinced in Cr_xFe_2–xCaO₄.     

On the Material Invariant Formulation of Maxwell’s Displacement Current

Maxwell accounted for the apparent elastic behavior of the electromagnetic field by augmenting Ampere’s law with the so-called displacement current, in much the same way that he treated the viscoelasticity of gases. Maxwell’s original constitutive relations for both electrodynamics and fluid dynamics were not material invariant. In the theory of viscoelastic fluids, the situation was later corrected by Oldroyd, who introduced the upper-convective derivative. Assuming that the electromagnetic field should follow the general requirements for a material field, we show that if the upper convected derivative is used in place of the partial time derivative in the displacement current term, Maxwell’s electrodynamics becomes material invariant. Note, that the material invariance of Faraday’s law is automatically established if the Lorentz force is admitted as an integral part of the model. The new formulation ensures that the equation for conservation of charge is also material invariant in vacuo. The viscoelastic medium whose apparent manifestation are the known phenomena of electrodynamics is called here the metacontinuum.     

一个除数为2m(2n±1)的快速除法

本文提出了一个除数为常数2^m(2ⁿ±1)形式的除法的快速算法。该算法可非常简单的直接由硬件和软件实现。AP-601高速向量计算机无冲突访问存贮系统的素数模地址变换的硬件实现,便是该算法的成功应用。文中不仅给出了算法的数学基础,也给出了某些性能指标。     

Propagation of an attosecond X-ray pulse in an atomic-scale waveguide

The guiding of an attosecond (as) X-ray pulse in a two-dimensional atomic structure is analyzed. The results obtained from a simple model show that an atomic-scale waveguide which consists of a barium monoxide lattice where five rows of atoms have been removed can successfully guide pulses with duration 20 as and wavelength 10 Å. This is attributed to an improved total external reflection in the discrete atomic structure. When the carrier frequency is higher than the plasma frequency, the guide causes minor distortions in the pulse profile. For lower frequencies, the X-ray pulse is significantly affected by the guide dispersion. These results indicate that nano- and sub-nanostructures can be designed for transportation and processing of coherent attosecond-duration electromagnetic pulses, which is important for the newly emerging field of X-ray photonics.     

The drop size in membrane emulsification determined from the balance of capillary and hydrodynamic forces

Here, we investigate experimentally and theoretically the factors that determine the size of the emulsion droplets produced by membrane emulsification in "batch regime" (without applied crossflow). Hydrophilic glass membranes of pore diameters between 1 and 10 mum have been used to obtain oil-in-water emulsions. The working surfactant concentrations are high enough to prevent drop coalescence. Under such conditions, the size of the formed drops does not depend on the surfactant type and concentration, on the interfacial tension, or on the increase of viscosity of the inner (oil) phase. The drops are monodisperse when the working transmembrane pressure is slightly above the critical pressure for drop breakup. At higher pressures, the size distribution becomes bimodal: a superposition of a "normal" peak of monodisperse drops and an "anomalous" peak of polydisperse drops is observed. The theoretical model assumes that, at the moment of breakup, the hydrodynamic ejection force acting on the drop is equal to the critical capillary force that corresponds to the stability-instability transition in the drop shape. The derived equations are applied to predict the mean size of the obtained drops in regimes of constant flow rate and constant transmembrane pressure. Agreement between theory and experiment is established for the latter regime, which corresponds to our experimental conditions. The transition from unimodal to bimodal drop size distribution upon increase of the transmembrane pressure can be interpreted in terms of the transition from "dripping" to "jetting" mechanisms of drop detachment.     

Dynamic correlations with time-dependent quantum Monte Carlo

In this paper, we solve quantum many-body problem by propagating ensembles of trajectories and guiding waves in physical space. We introduce the "effective potential" correction within the recently proposed time-dependent quantum Monte Carlo methodology to incorporate the nonlocal quantum correlation effects between the electrons. The associated correlation length is calculated by adaptive kernel density estimation over the walker distribution. The general formalism is developed and tested on one-dimensional helium atom in laser field of different intensities and carrier frequencies. Good agreement with exact results for the atomic ionization is obtained.     

The influence of thermal relaxation on the oscillatory properties of two-gradient convection in a vertical slot

We study the effects of the Maxwell–Cattaneo (MC) law of heat conduction on the flow of a Newtonian fluid in a vertical slot subject to both vertical and horizontal temperature gradients. Working in one spatial dimension (1D), we employ a spectral expansion involving Rayleigh’s beam functions as the basis set, which are especially well-suited to the fourth order boundary value problem (b.v.p.) considered here, and the stability of the resulting dynamical system for the Galerkin coefficients is investigated. It is shown that the absolute value of the (negative) real parts of the eigenvalues are reduced, while the absolute values of the imaginary parts are somewhat increased, under the MC law. This means that the presence of the time derivative of the heat flux increases the order of the system, thus leading to more oscillatory regimes in comparison with the usual Fourier case. Moreover, no eigenvalues with positive real parts were found, which means that in this particular situation, the inclusion of thermal relaxation does not lead to destabilization of the motion.