Stratifiable Families of Extremals and Sufficient Conditions for Optimality in Optimal Control Problems

It is shown that, if a parametrized fämily of extremals F can be stratified in a way compatible with the flow map generated by F, then those trajectories of the family which realize the minimal values of the cost in F are indeed optimal in comparison with all trajectories which lie in the region R covered by the trajectories of F. It is not assumed that F is a field covering the state space injectively. As illustration, an optimal synthesis is constructed for a system where the flow of extremals exhibits a simple cusp singularity.     

A convergence for vector valued functions

We give a definition of gamma-convergence (epi-convergence) for the case of vector valued sequences of functions and prove some related properties analogous to the scalar case. We obtain one of the main variational theorems about convergence of ?-minimizers. In the convex case, we consider also variable domains and obtain stability of efficient points and minimal values.     

Local Hartree–Fock orbitals using a three‐level optimization strategy for the energy

Using the three‐level energy optimization procedure combined with a refined version of the least‐change strategy for the orbitals—where an explicit localization is performed at the valence basis level—it is shown how to more efficiently determine a set of local Hartree–Fock orbitals. Further, a core–valence separation of the least‐change occupied orbital space is introduced. Numerical results comparing valence basis localized orbitals and canonical molecular orbitals as starting guesses for the full basis localization are presented. The results show that the localization of the occupied orbitals may be performed at a small computational cost if valence basis localized orbitals are used as a starting guess. For the unoccupied space, about half the number of iterations are required if valence localized orbitals are used as a starting guess compared to a canonical set of unoccupied Hartree–Fock orbitals. Different local minima may be obtained when different starting guesses are used. However, the different minima all correspond to orbitals with approximately the same locality. © 2013 Wiley Periodicals, Inc.     

Li8Si8, Li10Si9, and Li12Si10: Assemblies of Lithium-Silicon Aromatic Units

We report the global minima structures of Li₈Si₈, Li₁₀Si₉, and Li₁₂Si₁₀ systems, in which silicon moieties maintain structural and chemical bonding characteristics similar to those of their building blocks: the aromatic clusters T_d−Li₄Si₄ and C_2v−Li₆Si₅. Electron counting rules, chemical bonding analysis, and magnetic response properties verify the silicon unit‘s aromaticity persistence. This study demonstrates the feasibility of assembling silicon-based nanostructures from aromatics clusters as building blocks.     

Active constraints,indefinite quadratic test problems,and complexity

The observation that at leasts constraints are active when the Hessian of the Lagrangian hass negative eigenvalues at a local minimizer is used to obtain two results: (i) a class of nearly concave quadratic minimization problem can be solved in polynomial time; (ii) a class of indefinite quadratic test problems can be constructed with a specified number of positive and negative eigenvalues and with a known global minimizer.The authors thank the reviewers for their constructive comments. The first author was supported by the National Science Foundation Grant DMS-85-20926 and by the Air Force Office of Scientific Research Grant AFOSR-ISSA-86-0091.     

More accurate breakdown voltage estimation for the new step-up test method in the gumbel distribution model

The estimation problems for the conventional step-up method (the observed breakdown voltages are not given at all) and the new step-up method (some of the observed breakdown voltages are given) are analyzed when the underlying probability distribution (of breakdown voltage level) is assumed to be gumbel distributions for minima and maxima. The new step-up test method has advantages compared to the conventional method: (1) the confidence intervals of the estimates become smaller and (2) the estimates can be obtained with higher probability. In some case of real step-up breakdown voltage test, a fit of the gumbel distribution to the data case is found to be superior to that of the normal distribution, which suggests the usefulness of the gumbel distribution for the underlying distribution in the step-up breakdown voltage test.     

Metastable states in homogeneous Ising models

Metastable states of homogeneous 2D and 3D Ising models are studied under free boundary conditions. The states are defined in terms of weak and strict local minima of the total interaction energy. The morphology of these minima is characterized locally and globally on square and cubic grids. Furthermore, in the 2D case, transition from any spin configuration that is not a strict minimum to a strict minimum is possible via non-energy-increasing single flips.     

Nonlinear complementarity as unconstrained optimization

Several methods for solving the nonlinear complementarity problem (NCP) are developed. These methods are generalizations of the recently proposed algorithms of Mangasarian and Solodov (Ref. 1) and are based on an unconstrianed minimization formulation of the nonlinear complementarity problem. It is shown that, under certain assumptions, any stationary point of the unconstrained objective function is already a solution of NCP. In particulr, these assumptions are satisfied by the mangasarian and Soolodov implicit Lagranian functioin. Furthermore, a special Newton-type method is suggested, and conditions for its local quadratic convergence are given. Finally, some preliminary numerical results are presented.The author would like to thank Dr. Oswald Knoth (Leipzig) for pointing out that the equivalence of Lemma 2.2. is not true for complementarity problems which have no solutions. He is also grateful to the anonymous referencees for their helpful comments.