Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters

Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters.

The Birmingham cluster genetic algorithm is a package that performs global optimisations for homo- and bimetallic clusters based on either first principles methods or empirical potentials. Here, we present a new parallel implementation of the code which employs a pool strategy in order to eliminate sequential steps and significantly improve performance. The new approach meets all requirements o...

Global optimization of small bimetallic Pd-Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level.

The global optimisation of small bimetallic PdCo binary nanoalloys are systematically investigated using the Birmingham Cluster Genetic Algorithm (BCGA). The effect of size and composition on the structures, stability, magnetic and electronic properties including the binding energies, second finite difference energies and mixing energies of Pd-Co binary nanoalloys are discussed. A detailed anal...

nanoalloy clusters

Ab-Initio Protein Tertiary Structure Prediction Using Genetic Algorithm

Proteins are vital components of all living cells and play a critical role in almost all biological processes. Protein structure identification is a significant challenging problem in computational biology. The Protein's three-dimensional (i.e., tertiary) molecular structure reflects its proper function. Therefore, the identification of protein structure is a significant step towards understand...

Global Optimisation of Molecular Clusters

All results presented here use the scaled Lennard-Jones potential such that the pair well depth and equilibrium distance are both unity V LJ (r) = 1 r 12 − 2 r 6. (1) Thus all energies are given in units of the pair well depth, , and lengths are given in terms of the equilibrium distance σ. This means that for a dimer the potential and the separation are both one. Clusters of this type exhibit ...