Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method

Niesse, J. A.; Mayne, Howard R.

doi:10.1002/(sici)1096-987x(19970715)18:9<1233::aid-jcc11>3.0.co;2-6

Cited by 110 publications

(77 citation statements)

References 35 publications

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“…Structure optimization of water clusters has been addressed in the past by a variety of approaches, including basin hopping [54,75,76], evolutionary algorithms [72,81,84,85], reaction coordinate analysis [77], graph invariants [126], the pivot method [82], Gaussian density annealing [68], and a diffusion equation scheme [127]. Kazimirski and Buch developed recently a computational scheme, geared specifically to the water cluster problem; the aim was to locate and characterize low energy structures for relatively large sizes (n ¼ 48, 123, and 293) [23,128].…”

Section: Calculations Of Low Energy Structures and Spectra Of Water Cmentioning

confidence: 99%

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Buch

Bauerecker²,

Devlin³

et al. 2004

International Reviews in Physical Chemistry

223

294

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2004) Solid water clusters in the size range of tens-thousands of H 2 O: a combined computational/spectroscopic outlook, A joint computational and experimental effort was directed towards the understanding of large solid water clusters. The computations included structure optimizations and calculations of OH stretch spectra for select sizes in the range n ¼ 20-931. The measurements focused predominantly on OH stretch spectroscopy as a function of mean cluster size. FTIR spectra are discussed for the size range of tens to hundreds-of-thousands of molecules. Photofragment spectroscopy in molecular beams is shown to be a sensitive probe of the outer cluster surfaces. The crucial element of the different experimental approaches is the control and the estimation of the mean cluster sizes. The combined experimental and computational results are consistent with the physical picture of quasispherical nanocrystals with disordered reconstructed surface layers. The surface reconstruction can be viewed as the outcome of recombination of surface dangling atoms, to increase the number of hydrogen bonds. The hydrogen bonds within the mostly crystalline subsurface layer are stretched by the interaction with the disordered component. The emergence of the (strained) crystal core occurs at a size of a few hundred H 2 O. Smaller clusters are described as compactamorphous.

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Section: Calculations Of Low Energy Structures and Spectra Of Water Cmentioning

confidence: 99%

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Buch

Bauerecker²,

Devlin³

et al. 2004

International Reviews in Physical Chemistry

223

294

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“…51,[143][144][145][146][147][148] Assuming rigid molecules, several intermolecular potentials, such as the transferable intermolecular potentials (TIP) 25 and simple point charge/extended (SPC/E) model, 26 have been used in the GA global optimization of water clusters. 51,[143][144][145] In an earlier work by Niesse and Mayne, 143 the water clusters up to (H 2 O) 13 were globally optimized using a modified GA approach. The transferable intermolecular potentials 3 point (TIP3P) 25 11Ϫ13 water clusters.…”

Section: Water Clustersmentioning

confidence: 99%

Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

Zhao¹,

Xie²

2004

Jnl of Comp & Theo Nano

100

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“…Cluster systems ranging from Lennard-Jones cluster, Morse cluster and metallic clusters modelled by Gupta potential have been studied, and work of several leading research groups needs a mention. The work of Deaven et al [57,58], Pullan et al [59][60][61], Niesse and Mayne [62][63][64], Johnston et al [65], Michaelian et al [66][67][68], Chaudhury et al [69,70] and Hartke et al [71][72][73][74] deserve special attention.…”

Section: Introductionmentioning

confidence: 99%

Structure, electronic properties and vibrational spectra of (MgF₂)_nclusters through a combination of genetic algorithm and DFT-based approach

Neogi

Chaudhury

2015

Molecular Physics

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To cite this article: Soumya Ganguly Neogi & Pinaki Chaudhury (2015): Structure, electronic properties and vibrational spectra of (MgF 2 ) n clusters through a combination of genetic algorithm and DFT-based approach, Molecular Physics,In this article, we look at the option of using a stochastic optimisation technique, namely genetic algorithm (GA) in association with density functional theory (DFT) to find out the global minimum structures of (MgF 2 ) n clusters with the range of n being between 2 and 10. To confirm whether the structures are indeed the acceptable ones, we go on to evaluate several properties like IR spectroscopic modes, vertical excitation energy, cluster formation energy, vertical ionisation potential and the HOMO-LUMO gap. We stress on the fact that an initial estimation of structure using GA, on two empirical potentials (with and without inclusion of polarisation), leads to a very quick convergence to structures which are quite close to the structures obtained from quantum chemical calculations done from the outset, such as using a DFT calculation. The general structural trend of these systems to form three-dimensional networks is also clear from our study. The lowest energy isomers of these clusters show preference for four-membered Mg 2 F 2 and six-membered Mg 3 F 3 rings. In the IR spectra of (MgF 2 ) n clusters, a blueshift of the Mg-F symmetric stretch and a redshift of asymmetric Mg-F stretching as n increases are obtained.

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Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method

Cited by 110 publications

References 35 publications

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

Structure, electronic properties and vibrational spectra of (MgF₂)_nclusters through a combination of genetic algorithm and DFT-based approach

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Global optimization of atomic and molecular clusters using the space-fixed modified genetic algorithm method

Cited by 110 publications

References 35 publications

Solid water clusters in the size range of tens–thousands of H2O: a combined computational/spectroscopic outlook

Solid water clusters in the size range of tens–thousands of H2O: a combined computational/spectroscopic outlook

Genetic Algorithms for the Geometry Optimization of Atomic and Molecular Clusters

Structure, electronic properties and vibrational spectra of (MgF2)nclusters through a combination of genetic algorithm and DFT-based approach

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Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Solid water clusters in the size range of tens–thousands of H₂O: a combined computational/spectroscopic outlook

Structure, electronic properties and vibrational spectra of (MgF₂)_nclusters through a combination of genetic algorithm and DFT-based approach