Papers – TechConnect Briefs

Latency Minimization for Permutations Using Distributed Technology

Kent, R.D., McAven, L.F., Schlesinger, M., University of Windsor, CA

Distributed processing is a new concept considered as a solution to the cost problem relating to scaling parallel machines. Any problem given to a distributed system of n-processors can be better solved by a single [...]

Hopping and Correlation Effects in Atomic Clusters and Networks

Kulik, I.O., Bilkent University, TR

Exact solution for hopping and correlation effects in atomic clusters and mesoscopic/nanoscopic networks is outlined. The program translates the Hamiltonian operator of the cluster written in terms of second-quantized creation and annihilation operators, to sparse [...]

The Distributive Calculation of Unitary Group Recoupling Coefficients

Kent, R.D., McAven, L.F., Schlesinger, M., University of Windsor, CA

Symmetries, through group theory, can provide exact information about complex systems. However approximations are often made, for example density functionals are used in quantum chemistry, because it is impractical to obtain group coefficients. Coefficients for [...]

Virtual Nanofabrication of Electronic Materials

Pozhar, L.A., University of Surrey, UK

A rigorous statistical mechanical theory of inhomogeneous fluids and molecular dynamics simulations are used to predict characteristic features of transport processes and the corresponding transport coefficients for a number of model nanoscale systems in terms [...]

Continuum Solvation Model for ab initio Molecular Dynamics Simulations

Fattebert, J-L., Gygi, F., Lawrence Livermore National Laboratory, US

In electronic structure calculations, a polarizable solvent can be represented as a continuous homogeneous dielectric. In most models, the value of the dielectric presents a discontinuity at the solute-solvent interface. For first principles pseudopotential DFT [...]

Managing the Distribution of Recursively Calculating Matrix Elements

Kent, R.D., McAven, L.F., Schlesinger, M., University of Windsor, CA

Interaction stregths and material properties are represented mathematically by matrix elements. The calculation of matrix elements is therefore critical in the interpretation and modelling of physical systems. Part of the matrix elements can be factored [...]

MonteCarlo Simulations of Carbon-based Structures Based on Extended Brenner Potential

Fasolino, A., Petukhov, A.V., Research Institute for Materials, Institute of Theoretical Physics, University of Nijmegen, NL

Extended grand-canonical off-lattice Monte Carlo simulations of the (100) and (111) diamond surfaces have shown that the Brenner potential is extremely accurate in describing the structural properties at surfaces, supporting the recent predictions of new [...]

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N-methylacetamide

Chaban, G.M., Gerber, R.B., Gregurick, S.K., University of Maryland, US

The second-order M•oller-Plesset ab initio electronic structure method is used to compute points for the anharmonic mode-coupled potential energy surface of N-methylacetamide (NMA) in the transct configuration, including all degrees of freedom. The vibrational states [...]

Atomistic Modelling of Radiation Damage in Zircon

Dove, M.T., Salje, E.K.H., Trachenko, K., University of Cambridge, UK

We report the results of simulation of radiation damage in zircon structure using molecular dynamics technique. We detect, quantify and visualise the phases of damage production process, including ballistic and thermal spike phase. The simulation [...]

Kinetic and Numerical Approaches to Nucleation and Growth During a First Order Phase Transition

ten Bosch, A., Zhukhovitskii, D.I., CNRS, FR

Novel nanostructures are created during first order phase transitions. Embryos of the new phase are formed by aggregation of particles which diffuse in the local field. Two model independent approaches to nucleation are described : [...]