Papers:
Managing the Distribution of Recursively Calculating Matrix Elements
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 [...]
Continuum Solvation Model for ab initio Molecular Dynamics Simulations
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 [...]
Virtual Nanofabrication of Electronic Materials
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 [...]
The Distributive Calculation of Unitary Group Recoupling Coefficients
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 [...]
Hopping and Correlation Effects in Atomic Clusters and Networks
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 [...]
Latency Minimization for Permutations Using Distributed Technology
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 [...]
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9