Improved real-space genetic algorithm for crystal structure and polymorph prediction

TY - JOUR

T1 - Improved real-space genetic algorithm for crystal structure and polymorph prediction

AU - Abraham, N. L.

AU - Probert, M. I. J.

N1 - © 2008 American Physical Society. This is an author produced version of a paper published in Physical Review B. Uploaded in accordance with the publisher's self-archiving policy.

PY - 2008/4/30

Y1 - 2008/4/30

N2 - Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhances structural diversity in the population at each generation. This is shown to improve the quality of results found for the theoretical prediction of simple model crystal structures. In particular, this method is demonstrated to find three new zero-temperature phases of the Dzugutov potential that have not been previously reported.

AB - Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhances structural diversity in the population at each generation. This is shown to improve the quality of results found for the theoretical prediction of simple model crystal structures. In particular, this method is demonstrated to find three new zero-temperature phases of the Dzugutov potential that have not been previously reported.

KW - PHASE

UR - http://www.scopus.com/inward/record.url?scp=43049106458&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.77.134117

DO - 10.1103/PhysRevB.77.134117

M3 - Article

SN - 1098-0121

VL - 77

SP - 1

EP - 6

JO - Physical Review B

JF - Physical Review B

IS - 13

M1 - 134117

ER -