Crystal structure prediction via evolutionary algorithm

Who (supervisor): Niloofar Zarifi (John Tse)
Venue: PEGASUS Student Summer Seminar, Aug 23, 2012.
 Abstract: The ability to predict the structure of a solid presents a challenge to the chemistry, physics, and material science communities. The difficulty of crystal prediction comes from the complexity of the potential energy landscape of a solid, which depends on many variables like unit cell parameters. Moreover, it may not be known how many atoms comprise the primitive unit cell. Particle swarm optimization and genetic algorithm are two powerful techniques to structure determination. These two methods are extremely successful to predict stable or metastable structures at given extreme condition.

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