Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations. (C) 2016 AIP Publishing LLC.

Effect of Microtopography, Slope Length and Gradient, and Vegetative Cover on Overland Flow Through Simulation

Overland flow on a hillslope is significantly influenced by its microtopography, slope length and gradient, and vegetative cover. A 1D kinematic wave model in conjunction with a revised form of the Green-Ampt infiltration equation was employed to evaluate the effect of these surface conditions. The effect of these conditions was treated through the resistance parameter in the kinematic wave model. The resistance in this paper was considered to be made up of grain resistance, form resistance, and wave resistance. It was found that irregular slopes with microtopography eroded more easily than did regular slopes. The effect of the slope gradient on flow velocity and flow shear stress could be negative or positive. With increasing slope gradient, the flow velocity and shear stress first increased to a peak value, then decreased again, suggesting that there exists a critical slope gradient for flow velocity and shear stress. The vegetative cover was found to protect soil from erosion primarily by enhancing erosion-resisting capacity rather than by decreasing the eroding capability of overland flow.

Uplift resistance of buried pipelines at low cover-diameter ratios

Reliable estimates for the maximum available uplift resistance from the backfill soil are essential to prevent upheaval buckling of buried pipelines. The current design code DNV RP F110 does not offer guidance on how to predict the uplift resistance when the cover:pipe diameter (H/D) ratio is less than 2. Hence the current industry practice is to discount the shear contribution from uplift resitance for design scenarios with H/D ratios less than 1. The necessity of this extra conservatism is assessed through a series of full-scale and centrifuge tests, 21 in total, at the Schofield Centre, University of Cambridge. Backfill types include saturated loose sand, saturated dense sand and dry gravel. Data revealed that the Vertical Slip Surface Model remains applicable for design scenarios in loose sand, dense sand and gravel with H/D ratios less than 1, and that there is no evidence that the contribution from shear should be ignored at these low H/D ratios. For uplift events in gravel, the shear component seems reliable if the cover is more than 1-2 times the average particle size (D50), and more research effort is currenty being carried out to verify this conclusion. Strain analysis from the Particle Image Velocimetry (PIV) technique proves that the Vertical Slip Surface Model is a good representation of the true uplift deformation mechanism in loose sand at H/D ratios between 0.5 and 3.5. At very low H/D ratios (H/D < 0.5), the deformation mechanism is more wedge-like, but the increased contribution from soil weight is likely to be compensated by the reduced shear contributions. Hence the design equation based on the Vertical Slip Surface Model still produces good estimates for the maximum available uplift resistance. The evolution of shear strain field from PIV analysis provides useful insight into how uplift resistance is mobilized as the uplift event progresses. Copyright 2010, Offshore Technology Conference.

A backward particle interpretation of Feynman-Kac formulae

We design a particle interpretation of Feynman-Kac measures on path spaces based on a backward Markovian representation combined with a traditional mean field particle interpretation of the flow of their final time marginals. In contrast to traditional genealogical tree based models, these new particle algorithms can be used to compute normalized additive functionals "on-the-fly" as well as their limiting occupation measures with a given precision degree that does not depend on the final time horizon. We provide uniform convergence results with respect to the time horizon parameter as well as functional central limit theorems and exponential concentration estimates. Our results have important consequences for online parameter estimation for non-linear non-Gaussian state-space models. We show how the forward filtering backward smoothing estimates of additive functionals can be computed using a forward only recursion.

A field model interpretation of crack initiation and growth behavior in ferroelectric ceramics: change of poling direction and boundary condition

Strain energy density expressions are obtained from a field model that can qualitatively exhibit how the electrical and mechanical disturbances would affect the crack growth behavior in ferroelectric ceramics. Simplification is achieved by considering only three material constants to account for elastic, piezoelectric and dielectric effects. Cross interaction of electric field (or displacement) with mechanical stress (or strain) is identified with the piezoelectric effect; it occurs only when the pole is aligned normal to the crack. Switching of the pole axis by 90degrees and 180degrees is examined for possible connection with domain switching. Opposing crack growth behavior can be obtained when the specification of mechanical stress sigma(infinity) and electric field E-infinity or (sigma(infinity), E-infinity) is replaced by strain e and electric displacement D-infinity or (epsilon(infinity), D-infinity). Mixed conditions (sigma(infinity),D-infinity) and (epsilon(infinity),E-infinity) are also considered. In general, crack growth is found to be larger when compared to that without the application of electric disturbances. This includes both the electric field and displacement. For the eight possible boundary conditions, crack growth retardation is identified only with (E-y(infinity),sigma(y)(infinity)) for negative E-y(infinity) and (D-y(infinity), epsilon(y)(infinity)) for positive D-y(infinity) while the mechanical conditions sigma(y)(infinity) or epsilon(y)infinity are not changed. Suitable combinations of the elastic, piezoelectric and dielectric material constants could also be made to suppress crack growth. (C) 2002 Published by Elsevier Science Ltd.

Theoretical interpretation on ion heating experiments in reverse field pinch devices

A new set of equations for the energies of the mean magnetic field and the mean plasma velocity is derived taking the dynamo effects into account, by which the anomalous phenomenon, T(i) > T(e), observed in some reversed field pinches (RFP's) is successfully explained.

Influence of suspended particles and particle cover over the density interface

The effect of the particle cover over the density interface between two layers of fluids and of the suspended solid particles in the upper turbulcnt layer on the turbulent entrainment has been studied experimentally. The entrainment distance D is a function of the time of power: D=kt, where =0.200-0.130p. For suspended particles in the upper layer and pure 2-layer fluid is equal to 0.200, but the value of k for the suspended particles is smaller than that for the pure 2-layer fluid. The non-dimensional entrainment velocity is E=KRiln, where n=1.50+0.93 p. It is shown that the particle cover over the interface changes the power of Ril in the entrainment and hinders the turbulent entrainment. The variation rule of E for the suspended particles is the same as that for the pure 2-layer fluid, but the K value of the former is smaller than that of the latter. The turbulent mixing mechanism has been discussed.

Adam Smith on labour and value: challenging the standard interpretation

This paper was presented at the Seminars of the Department of Foundations of Economic Analysis I, University of the Basque Country in September 2004.

Least Squares Estimation Principle and its Geometrical Interpretation

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