Theory of relaxed density matrices: Application to second-order response properties

The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc.     

Synthesis and Reactions of Some New Pyrrolylfuro[2,3‐d]Pyrimidines and Pyrrolopyrazinofuropyrimidines

5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities.     

AGE method simulations of a turbulent far‐wake compared to spectral DNS

Turbulent flow simulation methods based on finite differences are attractive for their simplicity, flexibility and efficiency, but not always for accuracy or stability. This paper demonstrates that a good compromise is possible with the advected grid explicit (AGE) method. Starting from the same initial field as a previous spectral DNS, AGE method simulations of a planar turbulent wake were carried out as DNS, and then at three levels of reduced resolution. The latter cases were in a sense large‐eddy simulations (LES), although no specific sub‐grid‐scale model was used. Results for the two DNS methods, including variances and power spectra, were very similar, but the AGE simulation required much less computational effort. Small‐scale information was lost in the reduced resolution runs, but large‐scale mean and instantaneous properties were reproduced quite well, with further large reductions in computational effort. Quality of results becomes more sensitive to the value chosen for one of the AGE method parameters as resolution is reduced, from which it is inferred that the numerical stability procedure controlled by the parameter is acting in part as a sub‐grid‐scale model. Copyright © 2002 John Wiley & Sons, Ltd.     

Some remarks to multivariate regression model

Some remarks to problems of point and interval estimation, testing and problems of outliers are presented in the case of multivariate regression model. This work was supported by the Council of Czech Government J14/98:153100011.     

An interior–exterior Schwarz algorithm and its convergenceUn algorithme de Schwarz intérieur–extérieur et sa convergence

In this work we study the solution of Laplace's equation in a domain with holes by an iteration consisting of splitting the problem in an exterior one, around the holes, plus an interior problem in the unholed domain. We show the existence of a decomposition of the solution when the exterior problem is represented by means of a single-layer protential. Also, for the three-dimensional case and with some adjustments for the two-dimensional case, we prove convergence of the method by writing the iteration as a Jacobi iteration for an operator equation and studying the spectrum of the iteration operator. To cite this article: R. Celorrio et al., C. R. Acad. Sci. Paris, Ser. I 334 (2002) 923–926.     

Aberrations theory of a time dependent magnetic field lens

We analyze new forms of aberrations affecting a time dependent magnetic field lens recently proposed. The lens consist of an axially symmetric ellipsoidal solenoid producing a spatially uniform but time pulsating homogeneous field. The dynamics of electrons emitted by some object and injected into this coil shows that this system is capable of focusing a parallel beam or produce images free of geometrical aberrations. The cardinal elements of this lens change periodically in positions and therefore to obtain a stationary image it is necessary to employ a chopped electron beam. Two forms of aberrations originate from the finite duration of the electron pulse and the energy dispersion of the incoming beam (chromatic aberration). Their image degradation effects are quite similar and result from recording different axially displaced images at some fixed stationary plane. We show how, by adjusting the parameters characterizing the magnetic pulse and introducing small apertures that increase the depth of focus, their effects can be reduced or in some cases eliminated. Other forms of instrumental aberrations characteristic of this time dependent magnetic field lens are briefly discussed.     

Magnetic properties of oxygenated carbon nitride films from RF-discharge in an acetylene, nitrogen, and oxygen mixture environments

Properties of oxygenated carbon nitride films have attracted the attention of physics researchers due to their magnetic and physical properties, as well as for their usefulness in the industry. The free radicals were investigated using electron paramagnetic resonance applied in the study of spin concentration due to the different mechanism of preparation of carbon nitride films by RF-discharge with different kinds of plasma. Unpaired spin concentrations, in the order of 10²⁰ per cm³, were measured and their time recombination dependency was important in those films. The films were grown by plasma enhanced chemical vapor deposition using mixtures of hydrocarbons, N₂ and O₂ in different proportions.