A study of genetic algorithm approaches to global geometry optimization of aromatic hydrocarbon microclusters

Abstract

Articles you may be interested inStructural optimization of molecular clusters with density functional theory combined with basin hopping J. Chem. Phys. 137, 134106 (2012); 10.1063/1.4755994The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV spectroscopy using a genetic algorithm approach J. Chem. Phys. 123, 044304 (2005); 10. 1063/1.1961615 Global optimization analysis of water clusters ( H 2 O ) n (11n13) through a genetic evolutionary approach Global geometry optimization of silicon clusters using the space-fixed genetic algorithm -, three-, and four-level systems using a genetic algorithm approachWe have carried out potential energy minimization calculations on benzene, naphthalene, and anthracene clusters using model potential energy functions. The primary purpose was to examine several techniques which use concepts from the field of genetic algorithms ͑GA͒. In particular, we compared the ''traditional GA'' in which the variables of the problem are coded into binary and genetic operations performed on these, and recent methods which use real-valued variables. Our primary technique, the ''space-fixed modified GA'' ͑SFMGA͒, also uses a conjugate gradient descent on the geometries generated by the GA. Our results show the convergence to the global minimum is greatly improved by the use of the descent minimization. In fact, it appears unlikely that the traditional GA's are useful for any but the very simplest clusters. We have also compared the SFMGA with simulated annealing ͑SA͒ and Wales and Doye's recent basin-hopping ͑BH͒ technique. We find our method to be superior to SA, and comparable to BH.

1:1 and 2:1 Charge‐Transfer Complexes between Aromatic Hydrocarbons and Dry Titanium Dioxide

“…[26] However, the force-field calculations predicted only the C dimer of D 2d symmetry. [27] The dimer PES obtained by interacting multipolar multicenter distributions on the monomers and the valence-bond-based structures gave three structurally different dimers (PD, T edge, and T point) for the neutral and four dimers (sandwich-staggered (SS), sandwich-eclipsed (SE), PD long axis, and PD short axis) for the cationic dimers. [21] The semiempirical AM1 method [26] was used to describe the ionization energies of the organic monomers and dimers for 1-5.…”

Structures and energies of ArnH2O (n = 1–26) clusters using a nonrigid potential surface: A molecular dynamics simulation

“…Several numerical methods, such as genetic algorithms [4,5], the basin hopping and the simulated annealing approaches [6,7], and molecular dynamics simulations [8,9], have been used for determining structures, growing mechanisms and global minima of potential surfaces. Also, different coordinates systems can be used for the search procedure in these methods [10,11].…”

Evolution of the potential energy surface with size for Lennard-Jones clusters

“…14 For the above reasons LJ 38 and LJ 75 provide relatively difficult test cases for any unbiased global optimization algorithm. It is only relatively recently that algorithms have begun to find the truncated octahedron, [15][16][17]38,[45][46][47][48][49][50] and only one unbiased method 17 and one method that involves seeding 38 have reported finding the Marks decahedron.…”