Density functional theory for excited states

In this article, we justify the use of standard Kohn-Sham (KS ) band structure theory for the calculation of the low-energy spectrum of metals and the density of states. For the higher spectrum, one can start the KS excited-state calculations by using as the first-order approximation the spin orbitals of the ground state. We next deal with the problem of degenerate states by using the subspace theory minimum principle. © 1995 John Wiley & Sons, Inc.     

Photocontrolled mechanical phenomena in photochromic doped polymeric systems

This work examines volume changes at the sub-micron scale, induced photochemically in polymeric matrices doped with photochromic molecules. To achieve this, spiropyran is employed as a photochromic molecule embedded in polyethylmethacrylate-co-methylacrylate (PEMMA) matrices. Spiropyran can be reversibly interconverted to merocyanine, its coloured isomer, by irradiation at 248 nm and 532 nm, correspondingly. It is demonstrated that the interconversion between the two forms activates volume changes in the polymer matrix. To this end, off-axis reflection holographic interferometry is employed as a sensitive probe of the induced volume changes. This scheme provides a novel method for controlling sub-micron volume changes reversibly, as required in several microactuator designs. Received: 17 April 2002 / Accepted: 18 April 2002 / Published online: 10 September 2002 RID="*" ID="*"Corresponding author. Fax: +30-810/391-318, E-mail: nassia@iesl.forth.gr     

Making decisions in the absence of clear facts

Bennis and O’Toole [Bennis, W.G., O’Toole, J., 2005. How business schools lost their way. Harvard Business Review 83, 96–104] have recently argued that decision makers need guidance in ‘making decisions in the absence of clear facts’. As such, decision makers must be able to resourcefully use whatever limited information is available and advantageously portray its implications. Based on recently published theory which directly addresses this requirement, this paper demonstrates, through a practical example, how decision makers can make systemic decisions in situations characterized by extremely limited information and, furthermore, what form such decisions can take. Evidence is provided, therefore, that operational research can effectively address what appears to be a gap in management training.     

Non-homogeneous random walks on a semi-infinite strip

We study the asymptotic behaviour of Markov chains (_Xn,_ηn)$(X_n,{\eta }_n)$ on _Z+×S${\mathbb{Z}}_{+}\times S$, where _Z+${\mathbb{Z}}_{+}$ is the non-negative integers and S$S$ is a finite set. Neither coordinate is assumed to be Markov. We assume a moments bound on the jumps of _Xn$X_n$, and that, roughly speaking, _ηn${\eta }_n$ is close to being Markov when _Xn$X_n$ is large. This departure from much of the literature, which assumes that _ηn${\eta }_n$ is itself a Markov chain, enables us to probe precisely the recurrence phase transitions by assuming asymptotically zero drift for _Xn$X_n$ given _ηn${\eta }_n$. We give a recurrence classification in terms of increment moment parameters for _Xn$X_n$ and the stationary distribution for the large- X$X$ limit of _ηn${\eta }_n$. In the null case we also provide a weak convergence result, which demonstrates a form of asymptotic independence between _Xn$X_n$ (rescaled) and _ηn${\eta }_n$. Our results can be seen as generalizations of Lamperti’s results for non-homogeneous random walks on _Z+${\mathbb{Z}}_{+}$ (the case where S$S$ is a singleton). Motivation arises from modulated queues or processes with hidden variables where _ηn${\eta }_n$ tracks an internal state of the system.     

Singular finite elements for the sudden-expansion and the die-swell problems

The singular finite element method is used to solve the sudden-expansion and the die-swell problems in order to improve the accuracy of the solution in the vicinity of the singularity and to speed up the convergence. The method requires minor modifications to standard finite element schemes, and even coarse meshes give more accurate results than refined ordinary finite element meshes. Improved normal stress results for the sudden-expansion problem have been obtained for various Reynolds numbers up to 100 using the singular elements constructed for the creeping flow problem. In addition, the normal stresses at the walls appear to be insensitive to the singularity powers used in the construction of the singular basis functions. The die-swell problem is solved using the singular elements constructed for the stick–slip problem. The singular elements accelerate the convergence of the free surface dramatically.     

The Method of Fundamental Solutions for Stokes flows with a free surface

We investigate the use of the Method of Fundamental Solutions (MFS) for solving Stokes flow problems with a free surface. We apply the method to the creeping planar Newtonian extrudate-swell problem and study the effect of the surface tension on the free surface. The results are in good agreement with existing finite element and boundary element solutions. © 1998 John Wiley & Sons, Inc. Numer Methods Partial Differential Eq 14: 667–678, 1998     

Periodicity of equilibrium structures in a time dependent markov model under stochastic environment

The problem of periodicity for a non–homogeneous Markov model in a stochastic environment is studied. The stochastic concept is established through the notion of optional scenarios applied on the transition process. It is proved that the sequence of so–called aggregate structures follows a certain periodic pattern that can split into converging subsequences according to alternative policies. These limits are highly influenced by the different scenarios utilized in the model, but always lie on a convex region that also depends on the pool of alternatives.