Repository logo
 

Quasi-combinatorial energy landscapes for nanoalloy structure optimisation.


Change log

Authors

Schebarchov, D 
Wales, DJ 

Abstract

We formulate nanoalloy structure prediction as a mixed-variable optimisation problem, where the homotops can be associated with an effective, quasi-combinatorial energy landscape in permutation space. We survey this effective landscape for a representative set of binary systems modelled by the Gupta potential. In segregating systems with small lattice mismatch, we find that homotops have a relatively straightforward landscape with few local optima - a scenario well-suited for local (combinatorial) optimisation techniques that scale quadratically with system size. Combining these techniques with multiple local-neighbourhood structures yields a search for multiminima, and we demonstrate that generalised basin-hopping with a metropolis acceptance criterion in the space of multiminima can then be effective for global optimisation of binary and ternary nanoalloys.

Description

Keywords

0801 Artificial Intelligence and Image Processing

Journal Title

Phys Chem Chem Phys

Conference Name

Journal ISSN

1463-9076
1463-9084

Volume Title

17

Publisher

Royal Society of Chemistry (RSC)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J010847/1)
This work was financially supported by EPSRC Grant No. EP/J010847/1 and the ERC.