`Molecular geometry optimization with a genetic algorithm`

D.M. Deaven and K.M. Ho

Physical Review Letters **75**, p288 (1995).

**Abstract**: We present a method for reliably
determining the lowest energy structure of an atomic cluster in an
arbitrary model potential. The method is based on a genetic
algorithm, which operates on a population of candidate structures
to produce new candidates with lower energies. Our method dramatically
outperforms simulated annealing, which we demonstrate by applying
the genetic algorithm to a tight-binding model potential for carbon.
With this potential, the algorithm efficiently finds fullerene
cluster structures up to `C_60` starting from random atomic
coordinates. (PDF)

`Structural optimization of Lennard-Jones clusters by a genetic
algorithm`

D.M. Deaven, N. Tit, J.R. Morris and K.M. Ho

Chemical Physics Letters **256**, p195 (1996).

**Abstract**: We use a newly-developed genetic
algorithm to determine the lowest energy atomic configurations of
2 -- 100 atoms in the Lennard-Jones potential. Our method, which
contains no bias to specific symmetries, yields structures which
are identical to or are lower in energy than all previously published
structures.
(PDF)

`Genetic Algorithm Energy Minimization for Point Charges on a
Sphere`

J.R. Morris, D.M. Deaven and K.M. Ho

Physical Review B **XXX**, pXXX (1996).

**Abstract**: We demonstrate that a new approach
for optimizing atomic structures is very effective for attacking
the Thomson problem of finding the lowest energy configuration of
`N` point charges on a unit sphere. Our approach uses a
genetic algorithm, combined with a `cut and paste' scheme of
mating, that effciently explores the different low energy structures.
Not only have we reproduced the known results for 10<`N`<132,
this approach has allowed us to extend the calculation for all
`N` < 200. This has allowed us to identify series of
`magic' numbers, where the lowest energy structures are particularly
stable. Most of these structures are icosahedral, but we also find
new low-energy structures that deviate from icosahedral symmetry.
(PDF)

deaven@deaven.net |