On the use of big‐bang method to generate low‐energy structures of atomic clusters modeled with pair potentials of different ranges

Marques, Jorge M. C.; Pais, Alberto A. C. C.; Abreu, Paulo E.

doi:10.1002/jcc.21987

Cited by 17 publications

(10 citation statements)

References 70 publications

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“…Although we focus our attention on the LJ potential, our results seem to hold for other potentials as well. In particular, we tested our procedure for the Morse potential, [18,19] which by means of a single parameter q determines the range of the interaction, and thus adds flexibility to the model. It is given by…”

Section: Seeds and The Size Of The Initial Boxmentioning

confidence: 99%

“…In fact, it seems to be transferable, and to this effect we will also provide results obtained, by means of our strategy, for another wellestablished potential: the one due to Morse. [18,19] Moreover, the procedure is not restricted to classical potentials, to which we limit ourselves for the time being, but we have obtained some preliminary results for small clusters using it in combination with ab initio calculations.…”

Section: Introductionmentioning

confidence: 99%

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A strategy to find minimal energy nanocluster structures

et al. 2013

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An unbiased strategy to search for the global and local minimal energy structures of free standing nanoclusters is presented. Our objectives are twofold: to find a diverse set of low lying local minima, as well as the global minimum. To do so, we use massively the fast inertial relaxation engine algorithm as an efficient local minimizer. This procedure turns out to be quite efficient to reach the global minimum, and also most of the local minima. We test the method with the Lennard-Jones (LJ) potential, for which an abundant literature does exist, and obtain novel results, which include a new local minimum for LJ13 , 10 new local minima for LJ14 , and thousands of new local minima for 15≤N≤65. Insights on how to choose the initial configurations, analyzing the effectiveness of the method in reaching low-energy structures, including the global minimum, are developed as a function of the number of atoms of the cluster. Also, a novel characterization of the potential energy surface, analyzing properties of the local minima basins, is provided. The procedure constitutes a promising tool to generate a diverse set of cluster conformations, both two- and three-dimensional, that can be used as an input for refinement by means of ab initio methods.

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Section: Seeds and The Size Of The Initial Boxmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A strategy to find minimal energy nanocluster structures

et al. 2013

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“…[15,16] and references therein). Clearly, EAs are among the best methods for global geometry optimization of clusters, and they are known to over perform random search algorithms, like the so-called big-bang method [17], as we have shown in a recent work [18,19].…”

Section: Introductionmentioning

confidence: 99%

New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol

Llanio-Trujillo

Marques

Pereira

2013

Computational and Theoretical Chemistry

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This investigation uses a recent methodology, essentially based on our evolutionary algorithm (EA) to get new insights about the energetics and structure of the first solvation shells of lithium ion in polar solvents that form important hydrogen bonds. We employed the EA to search for the low-energy structures of the Li + (H 2 O) n and Li + (CH 3 OH) n clusters (with n 6 20) as modeled by commonly used rigid nonpolarizable force-field potentials. Particular emphasis is given to the characterization of the putative global minima; for Li + (H 2 O) 17 , the EA discovered a new global minimum with five water molecules directly coordinating the ion. Smaller-size clusters were, then, re-optimized by employing electronicstructure methods, namely, DFT (with the B3LYP functional and both the 6-31+G ⁄ and 6-311+G ⁄⁄ basis sets) and MP2 (with the aug-cc-pVDZ basis set). In the case of Li + (H 2 O) n , the ab initio global minimum structures are similar to those obtained with the EA up to n = 10. However, for n = 17, the structure of the global minimum discovered by the EA is different from the lowest-energy cluster obtained after re-optimization at the MP2/augcc-pVDZ level of theory. Such energy reorder may be attributed to the water-water interaction. As for the Li + (CH 3 OH) n clusters, the re-optimization process leads more often to a reorder in the energy of the minimum structures. Thus, forfluxional clusters like the Li + (CH 3 OH) n ones that show a huge number of stationary configurations within a small energy window, it is mandatory to carefully choose various structures, besides the global minimum, to be re-optimized at the ab initio or DFT levels. Due to the difficulty on choosing adequate departing structures by the usually employed chemical intuition, we noticed that some low-energy minima (including the global one) of even small Li + (CH 3 OH) n clusters were missed in literature. We showcase this problem in the Li + (CH 3 OH) 6 cluster, whose vibrational frequencies in the CO stretching region and corresponding infrared intensities were calculated at the DFT level of theory and compared with previously reported results.

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“…Optimization algorithms, such as GA [16,23], the basin-hopping Monte Carlo algorithm [24,25], and adaptive immune optimization algorithm (AIOA) [15,26,27] have been developed for the optimization of binary clusters. Recently, the efficiency of the bigbang method for the optimization of atomic clusters was analyzed in detail for Morse pair potentials with different parameters ranges [28]. For geometry optimization of bimetallic clusters, Lai et al [29] proposed an efficient heuristic algorithm composed of three ingredients: a monotonic basin-hopping method with guided perturbation (MBH-GP), a surface optimization method, and an iterated local search (ILS) method, where MBH-GP and surface optimization method are used to optimize the geometric structure of a cluster, and the ILS method is used to search the optimal homotop for a fixed geometric structure.…”

Section: Introductionmentioning

confidence: 99%

Structural transitions in mixed ternary noble gas clusters

Sun

Gao

et al. 2013

J Mol Model

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The properties of noble gas systems can be greatly extended by heterogeneous mixtures of elements. The geometrical structures and energies of mixed Ar-Kr-Xe clusters were investigated using ternary Lennard-Jones (TLJ) potential. For the Ar19Kr n Xe19, Ar19Kr19Xe n , and Ar n Kr19Xe19 (n = 0-17) clusters investigated, the results show that only two minimum energy configurations exist, i.e., polytetrahedron and six-fold pancake. The inner core of all these clusters is composed mainly of Ar atoms, and Kr and Xe atoms are distributed on the surface with well mixed pattern for polytetrahedral and segregate pattern for six-fold pancake configurations. The relative stability property of Ar-Kr-Xe clusters with a certain composition is discussed. Moreover, the role of heterogeneity on the strain was investigated, and reduced strain energies in Ar-Kr-Xe clusters were studied to find possible ways of reducing strain. The results showed that the strain energies were affected mainly by Ar-Ar, Ar-Kr, and Xe-Xe bonds.

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On the use of big‐bang method to generate low‐energy structures of atomic clusters modeled with pair potentials of different ranges

Cited by 17 publications

References 70 publications

A strategy to find minimal energy nanocluster structures

A strategy to find minimal energy nanocluster structures

New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol

Structural transitions in mixed ternary noble gas clusters

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