Current-carrying and superconducting systems can be treated within density-functional theory if suitable additional density variables ~the current density and the superconducting order parameter, respectively! are included in the density-functional formalism. Here we show that the corresponding conjugate potentials ~vector and pair potentials, respectively! are not uniquely determined by the de...

The adsorption of ethylene molecule on neutral, anionic and cationic gold clusters consisting of up to 10 atoms has been investigated using density-functional theory. It is demonstrated that C2H4 can be adsorbed on small gold clusters in two different configurations, corresponding to the πand di-σ -bonded species. Adsorption in the π-bonded mode dominates over the di-σ mode over all considered ...

We have studied the ZrO2~111!/Ni~111! interface using the ultrasoft pseudopotential formalism within density functional theory. We find that ZrO2(111) adheres relatively strongly at the monolayer level but thicker ceramic films interact weakly with the Ni-substrate. We argue that the cohesion changes character from dominantly image charge interactions for thick ceramic films to more covalent fo...

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Image segmentation is a complex task, since it involves the manipulation of different kind of objects such as functions, domains in R and curves. In this work we propose a two-dimensional image segmentation method, using the Mumford and Shah’s one dimensional technique, performing vertical and horizontal sweeps. This is in contrast to the technique that involves the generalization of the Mumfor...

Grids the collection of heterogeneous computers spread across the globe present a new paradigm for the large scale problems in variety of fields. We discuss two representative cases in the area of condensed matter physics outlining the widespread applications of the Grids. Both the problems involve calculations based on commonly used Density Functional Theory and hence can be considered to be o...