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81.
J. Hyslop 《Theoretical chemistry accounts》1973,31(3):189-194
An account is given of the use of Gaussian quadrature product formulae in the evaluation of certain six-dimensional, two-centre integrals involving one-electron Green's functions. These integrals occur in a new molecular variational principle recently proposed by Hall, Hyslop and Rees [1] from which an approximate energy may be derived which can be shown to be at least as good as that obtained from the Rayleigh-Ritz principle. Reductions in computing time are realized by removing certain singularities using a subtraction technique and also by using an empirically determined Richardson-type extrapolation formula.This paper was presented during the session on numerical integration methods for molecules of the 1970 Quantum Theory Conference in Nottingham. It has been revised in the light of the interesting discussion which followed. 相似文献
82.
Hejun WANG 《数学年刊B辑(英文版)》2024,45(2):179-192
This paper concerns the even Lp Gaussian Minkowski problem in n-dimensional
Euclidean space R
n
. The existence of the solution to the even Lp Guassian Minkowski
problem for p > n is obtained. 相似文献
83.
We prove the Cramér theorem forK-invariant Gaussian measures on irreducible symmetric spacesX=G/K withG semisimple noncompact. To do this we use a kind of Abel transform ofK-invariant measures onX.This research is supported by KBN Grant. 相似文献
84.
Michel Weber 《Journal of Theoretical Probability》1996,9(1):105-112
Let (Y,,,T) be an ergodic dynamical system. LetA be an nonempty subset ofL
2() such that
, whereA=sup{||sȒt||2
,s, tA} andN(A, u) is the smallest number ofL
2()-open balls of radiusu, centered inA, enough to coverA. Let
. We prove as a consequence of a more general result, thatC(A) is aGB subset ofL
2(). 相似文献
85.
B. Kaminski 《Proceedings of the American Mathematical Society》1996,124(5):1533-1537
It is shown that if an abelian countable group is such that is a finite group and every aperiodic positive entropy action of on a Lebesgue probability space has a countable Haar spectrum in the subspace , where denotes the Pinsker -
algebra of , then every aperiodic positive entropy action of on has the same property. A positive answer to the question of J.P. Thouvenot is obtained as a corollary.
algebra of , then every aperiodic positive entropy action of on has the same property. A positive answer to the question of J.P. Thouvenot is obtained as a corollary.
86.
The effect of geometry modifications of13C chemical shifts has been investigated in a small subset of molecules using both LO-INDO and Gaussian 70 (4–31) calculations. The Gaussian calculations, while known to give poor absolute shifts, compare well to the reparameterized semi-empirical INDO determinations in calculated shift changes. In virtually all cases the signs of the shift changes were found to be opposite to that of the changes in the calculated electronic energy. 相似文献
87.
88.
《Surface and interface analysis : SIA》2004,36(10):1373-1383
An error analysis for numerically evaluating random uncertainties in x‐ray photoelectron spectroscopy has been implemented in version 2003 of the spectra treatment and analysis software UNIFIT in order to improve the understanding of the statistical basis and the reliability of the model parameters for photoelectron spectra. The theoretical basis as well as two approaches to obtain error limits of the fit parameters have been considered. Several test spectra have been analysed and discussed. A representative example has been chosen to demonstrate the relevance of the error estimation for practical surface analysis. Suggestions for the minimization of errors in the peak‐fitting procedures are presented. Copyright © 2004 John Wiley & Sons, Ltd. 相似文献
89.
The approximation of electron densities 总被引:1,自引:0,他引:1
This paper discusses the approximate representation of the electron density produced by an ab initio calculation. A linear combination of Gaussians is fitted to the density by minimizing a functional which is the consequent error in field-energy. The practical implementation of the procedure, following a Gaussian 80 calculation, is described and some of the complications are analysed. 相似文献
90.
Y. Yavin 《Journal of Optimization Theory and Applications》1984,44(1):159-179
Consider the random motion in the plane of a pointM, whose velocityv=(v
1,v
2) is perturbed by an 2-valued Gaussian white noise. Only noisy nonlinear observations taken on the point location (state) are available toM. The velocityv is of the formv(y)=
u
(u
1,u
2)
y
(du), wherey denotes the value of the observed signal,U is the range of the velocity, and, for eachy,
y
is a probability measure on (U). Using the available observations, the pointM wishes to steer itself into a given target set by choosing a randomized strategy ={
y
:y 2}. Sufficient conditions on weak optimal randomized strategies are derived. An algorithm for computing weak suboptimal randomized strategies is suggested, and the strategies are computed for a variety of cases.This work was partially supported by a grant from Control Data. 相似文献