相关论文: New Tetrahedral Global Minimum for the 98-atom Len…

We describe a global optimization technique using `basin-hopping' in which the potential energy surface is transformed into a collection of interpenetrating staircases. This method has been designed to exploit the features which recent work…

We present a new theoretical framework for modelling the fusion process of Lennard-Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we…

Theoretical design of global optimization algorithms can profitably utilize recent statistical mechanical treatments of potential energy surfaces (PES's). Here we analyze the basin-hopping algorithm to explain its success in locating the…

We apply a recently introduced method for global optimization to determine the ground state energy and configuration for model metallic clusters. The global minimum for a given N-atom cluster is found by following the damped dynamics of the…

We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…

We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions and interaction energies and present a publicly accessible database…

Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…

Recently, Locatelli and Schoen proposed a transformation of the potential energy that aids the global optimization of Lennard-Jones clusters with non-icosahedral global minima. These cases are particularly difficult to optimize because the…

The 38-atom Lennard-Jones cluster has a paradigmatic double-funnel energy landscape. One funnel ends in the global minimum, a face-centred-cubic (fcc) truncated octahedron. At the bottom of the other funnel is the second lowest energy…

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…

We locate putative global minima for (C_60)_N clusters modelled by the potential of Pacheco and Prates-Ramalho up to N=105. These minima are based on icosahedral packing up to N=15, but above this size the lowest-energy structures are…

The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the…

We apply the conformational space annealing (CSA) method to the Lennard-Jones clusters and find all known lowest energy configurations up to 201 atoms, without using extra information of the problem such as the structures of the known…

We have attempted to find the global minima of clusters containing between 20 and 80 atoms bound by the Morse potential as a function of the range of the interatomic force. The effect of decreasing the range is to destabilize strained…

40 is a magic number for tetrahedral symmetry predicted in both nuclear physics and the electronic jellium model. We show that Au40 could be such a a magic cluster from density functional theory-based basin hopping for global minimization.…

Good a-priori bounds on the smallest pairwise distance $r_{\rm{{min}}}(\mbox{LJ}_N^{\rm{gmin}})$ for a three-dimensional (3D) Lennard-Jones $N$-body cluster of globally minimal energy can significantly reduce the computational search space…

It has previously been proven that finding the globally minimum energy configuration of an atomic cluster belongs in the class of NP-hard problems. However, this proof is limited only to homonuclear clusters. This paper presents a new proof…

Although the existence of 13-atom icosahedral clusters in one-component close-packed undercooled liquids was predicted more than half a century ago by Frank, the existence of such icosahedral clusters is less clear in liquid alloys. We…

Using numerical arguments we find that for $N$ = 306 a tetrahedral configuration ($T_h$) and for N=542 a dihedral configuration ($D_5$) are likely the global energy minimum for Thomson's problem of minimizing the energy of $N$ unit charges…

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…