The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium

Atomic natural orbital (ANO) basis sets for calcium may produce surprisingly poor atomic and molecular properties and energetics. The weaknesses in these basis sets may be traced primarily to deficiencies within the sets of d functions which are incapable of effectively correlating the 3s and 3p electrons. Examples are given which show that addition of tight d functions to the ANO basis is required to achieve qualitatively correct energetics and structures for conventionally bonded calcium compounds.     

Potts Model on Infinite Graphs and the Limit of Chromatic Polynomials

 Given an infinite graph 𝔾 quasi-transitive and amenable with maximum degree Δ, we show that reduced ground state degeneracy per site W _r (𝔾, q) of the q-state antiferromagnetic Potts model at zero temperature on 𝔾 is analytic in the variable 1/q, whenever |2Δe ³ /q|<1. This result proves, in an even stronger formulation, a conjecture originally sketched in [12] and explicitly formulated in [16 and 19], based on which a sufficient condition for W _r (𝔾, q) to be analytic at 1/q=0 is that 𝔾 is a regular lattice. Received: 16 January 2002 / Accepted: 17 October 2002 Published online: 18 February 2003 RID="*" ID="*" Partially supported by CNPq (Brazil) RID="**" ID="**" Partially supported by CNR, G.N.F.M. (Italy) Communicated by H. Spohn     

Asymptotic behavior of general M-estimates for regression and scale with random carriers

Summary Let (xini, y _i be a sequence of independent identically distributed random variables, where x _i R ^p and y _i R, and let R ^p be an unknown vector such that y _i =x _i +u _i (^*), where u _i is independent of x _i and has distribution function F(u/), where >0 is an unknown parameter. This paper deals with a general class of M-estimates of regression and scale, ( ^*,^*), defined as solutions of the system: , where r= (y _i –x _i ^1*/)^*, with R ^p ×RR and RR. This class contains estimators of (, ) proposed by Huber, Mallows and Krasker and Welsch. The consistency and asymptotic normality of the general M-estimators are proved assuming general regularity conditions on and and assuming the joint distribution of (x _i , y _i ) to fulfill the model (^*) only approximately.     

In situ 2-D piezoelectric wafer active sensors arrays for guided wave damage detection

This paper presented development work of an in situ method for damage detection in thin-wall structures using embedded two-dimensional ultrasonic phased arrays. Piezoelectric wafer active sensors were used to generate and receive guided Lamb waves propagating in the plate-like structure. The development of a generic beamforming algorithm that does not require parallel ray assumption through using full wave propagation paths is described. A virtual beam steering method and device, the embedded ultrasonic structural radar, was implemented as a signal post-processing procedure. Several two-dimensional configurations were investigated and compared with beamforming simulation. Finally, rectangular shape arrays were developed for verifying the generic formulas and omnidirectionality. The rectangular arrays yield good directionality within the 360° full range and are able to detect damage anywhere in the entire plate.     

Prescriptions for gravitational initial data as judged by a simple radiating model

Several methods of prescribing initial data for gravitational and matter fields, which are intended to eliminate extraneous radiation that is not produced by the matter source, are analysed in a simple exactly soluble radiating model. The model consists of an harmonic oscillator coupled to a scalar field along future light cones of Minkowski space time. In particular we analyze the asymptotic regime of the oscillator and find it is characterized essentially by two distinct decay modes. They differ in the way they behave both in the limit of small coupling constant and in a certain Newtonian limit. As a criterion to select initial data for the field with no extra radiation, we require that these initial data sets should put the oscillator from the start into the asymptotic regime. The underlying hypothesis here is that initial transients result from excitation of the oscillator by incoming radiation. We then see that the requirement of a uniform Newtonian limit leads to unique data for the scalar field for each arbitrary data set for the oscillator. We further find that this unique data set indeed satisfies our criterion.     

Squeezed states and uncertainty relations since 1991

A brief review of the history of ten workshops/conferences on “Squeezed States and Uncertainty Relations” and main achievements in the related fields of quantum physics for the period from 1991 to 2007 are presented.     

Stable radially symmetric and azimuthally modulated vortex solitons supported by localized gain

We discover that a spatially localized gain supports stable vortex solitons in media with cubic nonlinearity and two-photon absorption. The interplay between nonlinear losses and gain in amplifying rings results in the suppression of otherwise ubiquitous azimuthal modulation instabilities of radially symmetric vortex solitons. We find that the topology of the gain profile imposes restrictions on the maximal possible charge of vortex solitons. Symmetry breaking occurs at high gain levels, resulting in the formation of necklace vortex solitons composed of asymmetric bright spots.     

Wide dynamic range detection of bidirectional flow in Doppler optical coherence tomography using a two-dimensional Kasai estimator

We demonstrate extended axial flow velocity detection range in a time-domain Doppler optical coherence tomography (DOCT) system using a modified Kasai velocity estimator with computations in both the axial and transverse directions. For a DOCT system with an 8 kHz rapid-scanning optical delay line, bidirectional flow experiments showed a maximum detectable speed of >56 cm/s using the axial Kasai estimator without the occurrence of aliasing, while the transverse Kasai estimator preserved the approximately 7 microm/s minimum detectable velocity to slow flow. By using a combination of transverse Kasai and axial Kasai estimators, the velocity detection dynamic range was over 100 dB. Through a fiber-optic endoscopic catheter, in vivoM-mode transesophageal imaging of the pulsatile blood flow in rat aorta was demonstrated, for what is for the first time to our knowledge, with measured peak systolic blood flow velocity of >1 m/s, while maintaining good sensitivity to detect aortic wall motion at <2 mm/s, using this 2D Kasai technique.