GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands

Jäger, Marc; Johnston, Roy L.

doi:10.1039/c9nr02031d

Cited by 32 publications

(32 citation statements)

References 72 publications

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“…They have gained broad applications in engineering and industry. For GO of clusters, the most useful ones include GA [129–139], artificial bee colony (ABC) [106, 119, 140], differential evolution (DE) [141–144], Kick algorithm [145–148], particle swarming [149–153], and so on.…”

Section: Methodsmentioning

confidence: 99%

Global optimization of chemical cluster structures: Methods, applications, and challenges

Zhang

Glezakou

2020

Int J of Quantum Chemistry

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Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state‐of‐the‐art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

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Section: Methodsmentioning

confidence: 99%

Global optimization of chemical cluster structures: Methods, applications, and challenges

Zhang

Glezakou

2020

Int J of Quantum Chemistry

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“…Structural candidates of Cd x Se y + clusters with x=3, 4 and y=3, 4 are obtained by employing a genetic algorithm GA as described elsewhere [26,28,30] . All energetically lowest‐lying isomers are locally re‐optimised using NWChem v6.6 [31] at the PBE0/cc‐pVTZ‐PP [22,24–25] and B3LYP/cc‐pVTZ‐PP [23–25] level of theory with the respective effective core potential (ECP).…”

Section: Methods Sectionmentioning

confidence: 99%

From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption

Jäger

2020

ChemPhysChem

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A combined experimental and quantum‐chemical study of the structure and optoelectronic properties of isolated non‐stoichiometric Cd x Se y + clusters with x=3, 4 and y=3, 4 is presented. The consistency of optical response calculations with the measured absorption spectra reveals that the theoretically predicted lowest energy structural isomers have been formed in the molecular beam experiments. The Se‐rich nanocluster Cd 3 Se 4 + contains a Se 2 − unit which is responsible for the enhanced light absorption in the visible spectral range. In contrast, the radical electron of the Cd‐rich species Cd 4 Se 3 + is localized at a Cd + centre which is attached to a six‐membered Cd 3 Se 3 ring. The excess Cd atom is partly responsible for an intense optical absorption in the near ultraviolet. The variation of the geometry and the optical behaviour in dependence of the stoichiometry is discussed with respect to the photocatalytic properties of CdSe nanoparticles

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“…Lowest energy structures of Cd x Se y + clusters are obtained via unbiased global optimization (GO) by employing our genetic algorithm (GA) 20 as described elsewhere 6,7 . All energetically lowest‐lying isomers are locally reoptimized using NWChem v6.6 21 at the PBE0/cc‐pVTZ‐PP 22–24 and B3LYP/cc‐pVTZ‐PP 24–26 level of theory with the corresponding effective core potentials, since in a benchmark as well as in latest joined experimental and theoretical studies both xc functional/basis set combinations have pointed out to provide a very good description for Cd x Se y + clusters 6,7 .…”

Section: Methodsmentioning

confidence: 99%

Variation of the optical properties with size and composition of small, isolated Cd_xSe_y⁺ clusters

Jäger

2020

J Comput Chem

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Global energy minimum structures and optoelectronic properties are presented for isolated CdxSey+ clusters with x + y ≤ 26. The compositional‐ and size‐dependent variation of optical, electronic and geometric properties is systematically studied within the framework of ground state and time‐dependent density functional theory. The applied methods are justified by benchmarks with experimental data. It is shown that the optical gap can be tuned by more than 2 eV by only changing the composition for a fixed number of atoms. The stoichiometric species reveal an unexpected size‐dependent behavior in comparison to larger colloidal CdSe quantum dots, that is, a redshift of the optical gap was observed with decreasing cluster size in contrast to predictions by quantum‐size effects. This unexpected result is discussed in detail taking the positive charge of the clusters into account.

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GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands

Abstract: We present a versatile parallelised genetic algorithm, which is able to perform global optimisation from first principles for pure and mixed free clusters in the gas phase, supported on surfaces or in the presence of one or several atomic or molecular species (ligands or adsorbates).

Cited by 32 publications

References 72 publications

Global optimization of chemical cluster structures: Methods, applications, and challenges

Global optimization of chemical cluster structures: Methods, applications, and challenges

From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption

Variation of the optical properties with size and composition of small, isolated Cd_xSe_y⁺ clusters

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GIGA: a versatile genetic algorithm for free and supported clusters and nanoparticles in the presence of ligands

Abstract: We present a versatile parallelised genetic algorithm, which is able to perform global optimisation from first principles for pure and mixed free clusters in the gas phase, supported on surfaces or in the presence of one or several atomic or molecular species (ligands or adsorbates).

Cited by 32 publications

References 72 publications

Global optimization of chemical cluster structures: Methods, applications, and challenges

Global optimization of chemical cluster structures: Methods, applications, and challenges

From Cd‐Rich to Se‐Rich – The Manipulation of CdSe Nanocluster Structure and Optical Absorption

Variation of the optical properties with size and composition of small, isolated CdxSey+ clusters

Contact Info

Product

Resources

About

Variation of the optical properties with size and composition of small, isolated Cd_xSe_y⁺ clusters