Atomistic modelling of nanostructures via the Bozzolo-Ferrante-Smith quantum approximate method

摘要

Ideally, computational modelling techniques for nanoscopic physics would be able to perform free of limitations on the type and number of elements, while providing comparable accuracy when dealing with bulk or surface problems. Computational efficiency is also desirable, if not mandatory, for properly dealing with the complexity of typical nanostructured systems. A quantum approximate technique, the Bozzolo-Ferrante-Smith method for alloys, which attempts to meet these demands, is introduced for calculation of the energetics of nanostructures. The versatility of the technique is demonstrated through analysis of diverse systems, including multiphase precipitation in a five-element Ni-Al-Ti-Cr-Cu alloy and the formation of mixed composition Co-Cu islands on a metallic Cu(111) substrate.