RESUMEN
Low-temperature STM measurements combined with density functional theory calculations are employed to study the adsorption of gold on alumina/NiAl(110). The binding of Au monomers involves breaking of an oxide Al-O bond below the adatom and stabilizing the hence undercoordinated O ion by forming a new bond to an Al atom in the NiAl. The adsorption implies negative charging of the adatom. The linear arrangement of favorable binding sites induces the self-organization of Au atoms into chains. For every ad-chain, the number of transfer electrons from the support is determined by analyzing the node structure of the corresponding highest occupied molecular orbital.
RESUMEN
We present an automatic, spatially local data distribution and load balancing scheme applicable to many-body problems running on parallel architectures. The particle distribution is based on spatial decomposition of the simulation cell. A one-dimensional Hilbert curve is mapped onto the three-dimensional real space cell, which reduces the dimensionality of the problem and provides a way to assign different spatially local parts of the cell to each processor. The scheme is independent of the number of processors. It can be used for both ordered and disordered structures and does not depend on the dimensionality or shape of the system. Details of implementation in the linear-scaling density functional code CONQUEST, as well as several case studies of systems of various complexity, containing up to 55 755 particles, are given.