A Genetic Algorithm for molecular structure optimization

Nature article
Ames Laboratory
Fastest Real Application award at Supercomputing '95
Atomistic models of materials provide accurate total energies. Practical applications, however, often require extremely long time scale simulations. Structural optimization of an atomic cluster requires a simulated annealing run whose length scales exponentially with the number of atoms in the cluster. Here, the 60 atom carbon buckyball is formed from random coordinates in our computer simulation.

How we do it

C20 intermediate structures C20 low energy structures
At left, we show some of the structures our algorithm generates for twenty carbon atoms. At right, the lowest energy structure is found only when mutations are added.

David Deaven deaven@deaven.net