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HomeTopicsInformatics, Modeling & Simulation

Topic: Informatics, Modeling & Simulation

Convergence Acceleration Techniques

Jentschura U.D., Aksenov S.V., Mohr P.J., Savageau M.A., Soff G., Universität Freiburg, DE
This work describes numerical methods which are useful in many areas: examples include statistical modelling (bioinformatics, computational biology), theoretical physics, and even pure mathematics. The methods are primarily useful for the acceleration of slowly convergent [...]

ABC: A double-conversion compiler/solver for nanoscopic calculus

Kulik I.O., Bilkent University, TR
The progress and demand of nanoscience, nanotechnology and molecular electronics is ultimately related to the progress and the perspectives of computational science. We report on the development of a new computing device which was termed [...]

Converging Technologies (NBIC)

Bainbridge W.S., National Science Foundation, US
The convergence of nanotechnology, biotechnology, information technology and cognitive science can greatly improve human performance over the next ten to twenty years. The chief areas of application include: expanding human cognition and communication, improving human [...]

Coarse-Grained Molecular Dynamics for Nano-Design

Rudd R.E., Lawrence Livermore National Laboratory, US
The design of nanoscale mechanical systems poses a novel set of challenges for modeling and simulation. The need for an accurate model of the nanoscale components is clear. This can be of the form of [...]

A Numerical Model of Viscoelastic Flows in Microchannels

Trebotich D., Colella P., Miller G., Liepmann D., Lawrence Livermore National Laboratory, US
We present a numerical method to model non-Newtonian, viscoelastic flow at the microscale. The equations of motion are the incompressible Navier-Stokes equations coupled with the Oldroyd-B constitutive equation. This constitutive equation is chosen to model [...]

Evolving Molecular Force Field Parameters for Si and Ge

Globus A., Ricks E., Menon M., Srivastava D., CSC at NASA Ames, US
A genetic algorithm (GA) has been developed to fit parameters for multi-species reactive inter-atomic force field functions. While GA has successfully parameterized force fields in the past [Hunger, Beyreuther, Huttner, Allinger, Radelof, Zsolnai (1998), Hunger, [...]

Nonlinear Dynamical Aspects of Atomic Scale Friction

Conley W.G., Raman A., Krousgrill C.M., Purdue Univerrsity, US
This work presents a detailed computational and analytical investigation of Tomlinsons model for atomic scale dry friction [1]. The model (Figure 1) describes a prototypical mechanism of energy dissipation from an atom dragged across a [...]

Fast Methods for Biomolecule Charge Optimization

Bardhan J.P., Lee J-H., Kuo S.S., Altman M.D., Tidor B., White J.K., Massachusetts Institute of Technology, US
We report a Hessian-implicit optimization method for linearly constrained quadratic programs. Our research focuses on the energetics of protein-protein interactions, and this method was developed to quickly solve the charge optimization problem: given a ligand [...]

A Novel Grid Adaptation Procedure for Stationary 2D Device Simulation

Schmithusen B., Gartner K., Fichtner W., Integrated Systems Laboratory, ETHZ, CH
A novel anisotropic grid adaptation procedure for the stationary 2D drift-diffusion model in semiconductor device simulation is presented. The adaptation approach is based on the principle of equidistributing local dissipation rate errors and suitable for [...]

Computational Methods and Numerics

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