An evolutionary algorithm for global minimum search of binary atomic clusters

Marques, Jorge M. C.; Pereira, Francisco B.

doi:10.1016/j.cplett.2009.11.059

Cited by 70 publications

(71 citation statements)

References 32 publications

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“…Cassioli et al [14] confirmed a lot of the global minima with the population-based BH method and found 95 new minima. Marques and Pereira [15] proposed an evolutionary algorithm to search for global minima of the BLJ clusters and applied it to the BLJ clusters with 10 to 50 atoms. A new minimum was located for BLJ 38 for s = 1.05 (E 38 /ε = -177.260697).…”

Section: Introductionmentioning

confidence: 99%

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Takeuchi

2014

Computational and Theoretical Chemistry

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Global-minimum geometries of binary Lennard-Jones clusters (BLJ N where N is the number of atoms) are previously elucidated when the size ratio of the large B atom to the small A atom is 1.05 to 1.3. In the present study, BLJ clusters for larger size ratios (1.4 to 2.0) are investigated to clarify the structural features. The heuristic method combined with geometrical perturbations and atom-type conversion is developed to search for the global minima of the BLJ clusters. In the lowest-energy geometries of the BLJ clusters (N ≤ 50), A and B atoms form cores and outer shells, respectively. The existence of fairly large sized atoms induces complicated structural growth sequence patterns (including icosahedron, triangular orthobicupola, cuboctahedron, etc.). New global minima of BLJ 59 for s = 1.15, BLJ 68 for s = 1.15 and BLJ 70 for s = 1.2 are also reported.

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Section: Introductionmentioning

confidence: 99%

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Takeuchi

2014

Computational and Theoretical Chemistry

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“…The study was aimed at elucidating the effect of the size of the B atom (S B = 1.05, 1.1, 1.15, 1.2, 1.25, 1.3) on the global minima of the BLJ clusters with 5 to 100 atoms. Subsequently to this, Cassioli et al [3], Marques and Pereira [4], Kolossváry and Bowers [5], Sicher et al, [6], Tao et al [7], and Rondina and Da Silva [8] proposed different optimization algorithms to search for global minima of the BLJ clusters.…”

Section: Introductionmentioning

confidence: 99%

“…As mentioned before, the atomic composition of a heterocluster [2][3][4][5][6][7][8][9][10][11][12] makes the structure prediction complicated. Hence geometry optimizations of multicomponent clusters are still challenging.…”

Section: Introductionmentioning

confidence: 99%

“…The evaluation of eq (1) is performed with the relation of ߝ ൌ ߝ ൌ ߝ ൌ ߝ in the literature [2][3][4][5][6][7][8]. The size parameters, σ AA and σ BB , are set to be S A σ and S B σ, respectively, and the σ AB value is equal to (σ AA + σ BB )/2 according to the Lorentz rule.…”

Section: Introductionmentioning

confidence: 99%

“…Hence geometry optimizations of multicomponent clusters are still challenging. For one of the simplest multicomponent clusters, binary Lennard-Jones (BLJ) clusters, the putative global minima of the clusters with up to 100 atoms are reported in the literature [2][3][4][5][6][7][8]. The potential energy of the N-atom BLJ cluster (BLJ N ) is calculated using the interatomic potential V(i, j):…”

Section: Introductionmentioning

confidence: 99%

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Ternary and quaternary Lennard-Jones atomic clusters: The effects of atomic sizes on the compositions, geometries, and relative stability

Takeuchi

2015

Chemical Physics

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Supplementary data Table S1. The potential energies of the global minima (E N /) of the ternary Lennard-Jones clusters, the number of initial geometries (N ini ), the number of times that the global minimum was obtained (N hit ), the average number of local optimizations in the run (N ls ), and the numbers of the A, B, and C atoms (N A , N B , N C ) in the clusters. For the clusters with N = 5, the atom-type conversion operator yielded the putative global minimum many times and thus the interior and surface operators were not applied to them. For the clusters with N = 6 -7, the maximum numbers of atoms moved by the interior and surface operators were set at N -3 and N -4, respectively. Table S3. The global-minimum geometries of the ternary Lennard-Jones clusters. Table S4. The global-minimum geometries of the quaternary Lennard-Jones clusters.

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Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers

Rapetti

Roncaglia

Ferrando

2023

Advcd Theory and Sims

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New algorithms for the optimization of alloy nanoparticles (nanoalloys) are presented. The new algorithms are based on the concept of multiple basin‐hopping walkers running in parallel, each with its own specialized task—the flying walker, exploring the energy landscape at high temperatures to sample different geometric structures, and the landing and hiking walkers mainly refining the optimization of chemical ordering at low temperatures. These algorithms are referred to as flying‐landing (FL) and flying‐landing‐hiking (FLH). The algorithms are tested against several benchmarks (AuCu and AuRh clusters of 400 atoms and PtNi clusters of 38 and 55 atoms). In all cases, both FL and FLH are shown to perform very well compared to previous results in the literature. In addition, the algorithms are applied to the optimization of larger AgCu nanoparticles, with sizes up to 4000 atoms, in order to establish the behavior of the mixing energy and to compare full global optimization of shape and chemical ordering with optimization of chemical ordering alone at a fixed shape. In general, the results show that the simultaneous optimization of shape and chemical ordering is necessary in many cases, and that the FLH approach is especially efficient for that purpose.

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An evolutionary algorithm for global minimum search of binary atomic clusters

Cited by 70 publications

References 32 publications

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Binary Lennard-Jones atomic clusters: Structural features induced by large-sized atoms

Ternary and quaternary Lennard-Jones atomic clusters: The effects of atomic sizes on the compositions, geometries, and relative stability

Optimizing the Shape and Chemical Ordering of Nanoalloys with Specialized Walkers

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