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Structure prediction for multicomponent materials using biminima.


Type

Article

Change log

Authors

Schebarchov, D 
Wales, DJ 

Abstract

The potential energy surface of a heteroparticle system will contain points that are local minima in both coordinate space and permutation space for the different species. We introduce the term biminima to describe these special points, and we formulate a deterministic scheme for finding them. Our search algorithm generates a converging sequence of particle-identity swaps, each accompanied by a number of local geometry relaxations. For selected binary atomic clusters of size N = N(A) + N(B) ≤ 98, convergence to a biminimum on average takes 3 N(A)N(B) relaxations, and the number of biminima grows with the preference for mixing. The new framework unifies continuous and combinatorial optimization, providing a powerful tool for structure prediction and rational design of multicomponent materials.

Description

Keywords

0306 Physical Chemistry (incl. Structural)

Journal Title

Phys Rev Lett

Conference Name

Journal ISSN

0031-9007
1079-7114

Volume Title

113

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J010847/1)
This work was nancially supported by EPSRC grant EP/J010847/1 and the ERC.