Search results for "routing"
showing 10 items of 587 documents
Improving the QM/MM Description of Chemical Processes: A Dual Level Strategy To Explore the Potential Energy Surface in Very Large Systems.
2005
Potential energy surfaces are fundamental tools for the analysis of reaction mechanisms. The accuracy of these surfaces for reactions in very large systems is often limited by the size of the system even if hybrid quantum mechanics/molecular mechanics (QM/MM) strategies are employed. The large number of degrees of freedom of the system requires hundreds or even thousands of optimization steps to reach convergence. Reactions in condensed media (such as enzymes or solutions) are thus usually restricted to be analyzed using low level quantum mechanical methods, thus introducing a source of error in the description of the QM region. In this paper, an alternative method is proposed, coupled to t…
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
2006
Schemes for the analytic calculation of the diagonal Born-Oppenheimer correction (DBOC) are formulated and implemented for use with general single-reference configuration-interaction and coupled-cluster wave function models. Calculations are reported to demonstrate the convergence of the DBOC with respect to electron-correlation treatment and basis set as well as to investigate the size-consistency error in configuration-interaction calculations of the DBOC. The importance of electron-correlation contributions to the DBOC is illustrated in the computation of the corresponding corrections for the reaction energy and activation barrier of the F + H2 --FH + H reaction as well as of the atomiza…
Local minimizers and gamma-convergence for nonlocal perimeters in Carnot groups
2020
We prove the local minimality of halfspaces in Carnot groups for a class of nonlocal functionals usually addressed as nonlocal perimeters. Moreover, in a class of Carnot groups in which the De Giorgi's rectifiability Theorem holds, we provide a lower bound for the $\Gamma$-liminf of the rescaled energy in terms of the horizontal perimeter.
Analytic high-order Douglas–Kroll–Hess electric field gradients
2007
In this work we present a comprehensive study of analytical electric field gradients in hydrogen halides calculated within the high-order Douglas-Kroll-Hess (DKH) scalar-relativistic approach taking picture-change effects analytically into account. We demonstrate the technical feasibility and reliability of a high-order DKH unitary transformation for the property integrals. The convergence behavior of the DKH property expansion is discussed close to the basis set limit and conditions ensuring picture-change-corrected results are determined. Numerical results are presented, which show that the DKH property expansion converges rapidly toward the reference values provided by four-component met…
Optical Routing of Uniform Instances in Cayley Graphs
2001
Abstract Abstract We consider the problem of routing uniform communication instances in Cayley graphs. Such instances consist of all pairs of nodes whose distance is included in a specified set U. We give bounds on the load induced by these instances on the links and for the wavelength assignment problem as well. For some classes of Cayley graphs that have special symmetry property (rotational graphs), we are able to construct routings for uniform instances such that the load is the same for each link of the graph.
Klum@Gtap: Introducing Biophysical Aspects of Land-Use Decisions into a General Equilibrium Model: a Coupling Experiment
2006
In this paper the global agricultural land use model KLUM is coupled to an extended version of the computable general equilibrium model (CGE) GTAP in order to consistently assess the integrated impacts of climate change on global cropland allocation and its implication for economic development. The methodology is innovative as it introduces dynamic economic land-use decisions based also on the biophysical aspects of land into a state-of-the-art CGE; it further allows the projection of resulting changes in cropland patterns on a spatially more explicit level. A convergence test and illustrative future simulations underpin the robustness and potentials of the coupled system. Reference simulat…
KLUM@GTAP: Introducing Biophysical Aspects of Land-Use Decisions into a Computable General Equilibrium Model a Coupling Experiment
2008
In this paper, the global agricultural land use model Kleines Land Use Model is coupled to an extended version of the computable general equilibrium model (CGE) Global Trade Analysis Project in order to consistently assess the integrated impacts of climate change on global cropland allocation and its implication for economic development. The methodology is innovative as it introduces dynamic economic land-use decisions based also on the biophysical aspects of land into a state-of-the-art CGE; it further allows the projection of resulting changes in cropland patterns on a spatially more explicit level. A convergence test and illustrative future simulations underpin the robustness and potenti…
Achieving energy efficiency in data centers with a performance-guaranteed power aware routing
2017
Nowadays, data centers are designed to offer the highest performance in case of high traffic load and peak utilisation of the network. However, in a realistic data center environment, the peak capacity of the network is rarely reached and the average utilisation of devices varies between 5% and 25% which results into a huge loss of energy since most of the time links and servers are idle or under-utilized. The high impact of this wasted power on environmental effects, energy needs and electricity costs raised the concerns to seek for an efficient solution to make data centers more power effective while keeping the desired quality of service. In this paper, we propose a power-aware routing a…
Third-order iterative methods without using any Fréchet derivative
2003
AbstractA modification of classical third-order methods is proposed. The main advantage of these methods is they do not need to evaluate any Fréchet derivative. A convergence theorem in Banach spaces, just assuming the second divided difference is bounded and a punctual condition, is analyzed. Finally, some numerical results are presented.
Global convergence and rate of convergence of a method of centers
1994
We consider a method of centers for solving constrained optimization problems. We establish its global convergence and that it converges with a linear rate when the starting point of the algorithm is feasible as well as when the starting point is infeasible. We demonstrate the effect of the scaling on the rate of convergence. We extend afterwards, the stability result of [5] to the infeasible case anf finally, we give an application to semi-infinite optimization problems.