Optimal algorithms for page migration in dynamic networks

We present an extension of a classical data management subproblem, the page migration. The problem is investigated in dynamic networks, where costs of communication between different nodes may change with time. We construct asymptotically optimal online algorithms for this problem, both in deterministic and randomized scenarios.     

RP-HPLC determination of lipophilicity in series of quinoline derivatives

In the present paper we describe results on the synthesis and lipophilicity determination of a series of biologically active compounds based on their heterocyclic structure. For synthesis of styrylquinoline-based compounds we applied microwave irradiation and solid phase techniques. The correlation between RP-HPLC retention parameter log k (the logarithm of retention factor k) and log P data calculated in various ways is discussed, as well as, the relationships between the lipophilicity and the chemical structure of the studied compounds.      

The Love's problem for hyperbolic thermoelasticity

In our paper we investigated the initial-boundary value problem for elastic layer situated on half space of another elastic medium. In this medium the thermomechanical interactions were taken into consideration. The system of equations with initial-boundary conditions describes the phenomenon of wave propagation with finite speed. In our problem there are two surfaces ie. free surface and contact surface between layer and half space. On the free surface are setting boundary conditions for normal and tangent surface force. We consider two types of contact between layer and half-space: rigid contact and slip contact. The initial-boundary value problem was solved by using integral transformations and Cagniard-de Hoope methods. From the solution of this problem follows that in layer and half space exist some kind of thermoelastic waves. We investigated moreover the conditions which should be fullfiled for propagation of Rayleigh and Love's type waves on the contact surface between layers and half space. The results obtained in our investigation were used in technical applications especially engineering design and diagnostics of roads and airfields. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On the relation between correlation dimension,approximate entropy and sample entropy parameters,and a fast algorithm for their calculation

We explore the relation between correlation dimension, approximate entropy and sample entropy parameters, which are commonly used in nonlinear systems analysis. Using theoretical considerations we identify the points which are shared by all these complexity algorithms and show explicitly that the above parameters are intimately connected and mutually interdependent. A new geometrical interpretation of sample entropy and correlation dimension is provided and the consequences for the interpretation of sample entropy, its relative consistency and some of the algorithms for parameter selection for this quantity are discussed. To get an exact algorithmic relation between the three parameters we construct a very fast algorithm for simultaneous calculations of the above, which uses the full time series as the source of templates, rather than the usual 10%. This algorithm can be used in medical applications of complexity theory, as it can calculate all three parameters for a realistic recording of 10⁴${10}^4$ points within minutes with the use of an average notebook computer.     

Higher-order adaptive finite-element methods for orbital-free density functional theory

In the present work, we study various numerical aspects of higher-order finite-element discretizations of the non-linear saddle-point formulation of orbital-free density-functional theory. We first investigate the robustness of viable solution schemes by analyzing the solvability conditions of the discrete problem. We find that a staggered solution procedure where the potential fields are computed consistently for every trial electron-density is a robust solution procedure for higher-order finite-element discretizations. We next study the convergence properties of higher-order finite-element discretizations of orbital-free density functional theory by considering benchmark problems that include calculations involving both pseudopotential as well as Coulomb singular potential fields. Our numerical studies suggest close to optimal rates of convergence on all benchmark problems for various orders of finite-element approximations considered in the present study. We finally investigate the computational efficiency afforded by various higher-order finite-element discretizations, which constitutes the main aspect of the present work, by measuring the CPU time for the solution of discrete equations on benchmark problems that include large Aluminum clusters. In these studies, we use mesh coarse-graining rates that are derived from error estimates and an a priori knowledge of the asymptotic solution of the far-field electronic fields. Our studies reveal a significant 100–1000 fold computational savings afforded by the use of higher-order finite-element discretization, alongside providing the desired chemical accuracy. We consider this study as a step towards developing a robust and computationally efficient discretization of electronic structure calculations using the finite-element basis.