Calculation of diatomic molecules with the lctoc method. Excited states of some homonuclear molecules and ions

Calculations are performed, using a basis of two-center functions described previously, for excited states of the following three-and four-electron compounds: H₂ ^–, He₂ ⁺, He₂, Li₂ ⁺². High efficiency is demonstrated for the frozen ionic core approximation and the nonorthogonal orbital method in such calculations. For four-electron systems the practical feasibility of the frozen hybrid core approximation is demonstrated.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 53–56, August, 1987.     

Isometric Isomorphisms Between Banach Algebras Related to a Certain Class of Clifford Topological Semigroups

In the present paper it is shown that if S₁ and S₂ are two Clifford topological semigroups satisfying certain conditions and T is an isometric isomorphism of LUC(S₁*) onto LUC(S₂*), then T maps S₁ topologically isomorphically onto S₂. Furthermore, T maps M ^l _n(S₁) (M(S₁), respectively) isometrically isomorphically onto M ^l _n(S₂) (M(S₂), respectively). Indeed, we have obtained a generalization of a well-known result of Ghahramani, Lau and Losert for locally compact groups to a more general setting of Clifford topological semigroups.     

Seminorms and Continuity Modules for Functions Defined on a Segment

We describe in detail fundamental properties of continuity modules of various orders in the spaces L ^p of functions defined on a finite segment. We establish some general estimates of seminorms in terms of continuity modules with the best known constants. An example of application of these results to the best approximations is considered. Bibliography: 32 titles.     

Selective photorefractive scattering in LiNbO<Subscript>3</Subscript>:Rh crystals

Photorefractive scattering occurs in rhodium-doped lithium niobate crystals irradiated by coherent light. The photorefractive scattering has both wide-angle and selective components. The results of experimental investigation of selective photorefractive scattering in LiNbO₃:Rh crystals and calculation of the spatial structure of scattering are reported. The selective scattering is regarded as a kind of a frequency-degenerate fourwave vector interaction.     

Experiences in Expert Systems

This paper describes some work carried out in the Scientific Research and Development Branch (SRDB) of the Home Office, intended to contribute to an overall aim of building up internal expertise in the field of expert systems. This was done by carrying out a number of pilot and demonstrator projects, two of which are described in some detail. The plan, which proved successful, was to build as far as possible on the relevant skills already possessed by an OR group in the branch. The lessons learned from these are summarized in the hope that they will be of use to other groups who wish to become involved in this important area.     

Convex Hamiltonian energy surfaces and their periodic trajectories

In this paper we introduce symplectic invariants for convex Hamiltonian energy surfaces and their periodic trajectories and show that these quentities satisfy several nontrivial relations. In particular we show that they can be used to prove multiplicity results for the number of periodic trajectories.This paper represents results obtained while holding a visiting position at the Courant Institute for Mathematical Sciences, New YorkResearch partially supported by NSF Grant No. DMS-8603149 and a Rutgers University Research Council Grant     

Construction algorithms for polynomial lattice rules for multivariate integration

We introduce a new construction algorithm for digital nets for integration in certain weighted tensor product Hilbert spaces. The first weighted Hilbert space we consider is based on Walsh functions. Dick and Pillichshammer calculated the worst-case error for integration using digital nets for this space. Here we extend this result to a special construction method for digital nets based on polynomials over finite fields. This result allows us to find polynomials which yield a small worst-case error by computer search. We prove an upper bound on the worst-case error for digital nets obtained by such a search algorithm which shows that the convergence rate is best possible and that strong tractability holds under some condition on the weights.

We extend the results for the weighted Hilbert space based on Walsh functions to weighted Sobolev spaces. In this case we use randomly digitally shifted digital nets. The construction principle is the same as before, only the worst-case error is slightly different. Again digital nets obtained from our search algorithm yield a worst-case error achieving the optimal rate of convergence and as before strong tractability holds under some condition on the weights. These results show that such a construction of digital nets yields the until now best known results of this kind and that our construction methods are comparable to the construction methods known for lattice rules.

We conclude the article with numerical results comparing the expected worst-case error for randomly digitally shifted digital nets with those for randomly shifted lattice rules.