A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction

By N. Abraham, Matt Probert. 2006

141 citations recorded by the source corpus.

A genetic algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions about unit cell size, shape, or symmetry, nor about the ionic configuration within the unit cell. This therefore enables true ab initio crystal structure and polymorph prediction. Our algorithm uses a real-space representation of the population members, and makes use of a periodic cut for the crossover operation. Results on large Lennard-Jones systems with fcc- and hcp-commensurate cells show robust convergence to the bulk structure from a random initial assignment and an ability to successfully discriminate between competing low enthalpy configurations. Results from an ab initio carbon polymorph search show the spontaneous emergence of both Lonsdaleite and graphite-like structures.

Subfields: Inorganic Chemistry, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d081e7b6f650518f2cbeca85c1d0ec6c801ae750

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In Inorganic Chemistry

In Materials Chemistry

Citations in the corpus

The high-throughput highway to computational materials design. (2013, background): “…criteria for stability and for the size and position of the bandgap, example, cluster expansion 2,45 with exhaustive evaluation or genetic search algorithms on fixed-lattice systems 46–48 , and evolutionary algorithms for off-lattice structures in mixtures with fixed stoichio-metries 30,43,49–52 .”
Crystal structure prediction from first principles. (2008, background): “One popular choice in addressing the first example uses operators based on a phenotype (that is, based on real ionic coordinates), as opposed to genotype (based on analogous genes”