The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN(N = 10–20) clusters

Davis, Jack B. A.; Shayeghi, Armin; Horswell, Sarah L.; Johnston, Roy L.

doi:10.1039/c5nr03774c

Cited by 79 publications

(83 citation statements)

References 44 publications

(73 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In each run, multiple BPGA instances are implemented, and in each instance, a set of processes are run in parallel and independently [47,48]. Initially, the pool population is formed by generating a number of random isomers [41]. The ten generated structures forming the initial pool are geometrically relaxed by local DFT energy minimization [47].…”

Section: Methodsmentioning

confidence: 99%

“…The Birmingham Parallel Genetic Algorithm (BPGA-DFT) approach [41,45] was applied to investigate (at the DFT level) the lowest energy structures of Au-Pd sub-nanometre clusters with total number of atoms N = 11-18, as well as pure Au N and Pd N clusters. BPGA-DFT is an open-source genetic algorithm [45], which is a parallel extension of the Birmingham Cluster Genetic Algorithm (BCGA), a genetic algorithm for locating the global minima of small metal clusters directly at the DFT level [46].…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

Self Cite

View full text Add to dashboard Cite

Abstract. To contribute to the discussion of the high activity and reactivity of Au-Pd system, we have adopted the BPGA-DFT approach to study the structural and energetic properties of medium-sized AuPd sub-nanometre clusters with 11-18 atoms. We have examined the structural behaviour and stability as a function of cluster size and composition. The study suggests 2D-3D crossover points for pure Au clusters at 14 and 16 atoms, whereas pure Pd clusters are all found to be 3D. For Au-Pd nanoalloys, the role of cluster size and the influence of doping were found to be extensive and non-monotonic in altering cluster structures. Various stability criteria (e.g. binding energies, second differences in energy, and mixing energies) are used to evaluate the energetics, structures, and tendency of segregation in sub-nanometre Au-Pd clusters. HOMO-LUMO gaps were calculated to give additional information on cluster stability and a systematic homotop search was used to evaluate the energies of the generated global minima of monosubstituted clusters and the preferred doping sites, as well as confirming the validity of the BPGA-DFT approach.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

2018

Self Cite

View full text Add to dashboard Cite

show abstract

“…We did not vary the spin multiplicity the cluster other to values other than 1 or 2. It is understood that spin multiplicity is an important consideration that ought to be taken into account for the calculation of magnetic properties of clusters . However, the scope of our manuscript has been limited to the structural stability rather than magnetic properties.…”

Section: Methodsmentioning

confidence: 99%

Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

Koh

Yoon

Lim

et al. 2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The structural and electronic properties of ternary Al x Ti y Ni z clusters, where x, y, and z are integers and x + y + z = 6, are investigated. Both Slater, Vosko, Wilks, and Nusair and B3LYP exchange-correlation (XC) functionals are employed in a two-stage density functional theory (DFT) calculations to generate these clusters. In the first stage, a minimum energy cluster structure is generated by an unbiased global search algorithm coupled with a DFT code using a light XC functional and small basis sets. In the second stage, the obtained cluster structure is further optimized by another round of global minimization search coupled with a DFT calculator using a heavier XC functional and more costly basis set. Electronic properties of the structures are illustrated in the form of a ternary diagram. Our DFT calculations find that the thermodynamic stability of the clusters increases with the increment in the number of constituent nickel atoms. These results provide a new insight to the structure, stability, chemical order, and electronic properties for the ternary alloy nanoclusters. K E Y W O R D SAl-Ti-Ni ternary alloy clusters, electronic structures, first-principles calculations, ground-state structures 1 | INTRODUCTION Atomic clusters are aggregates of atoms ranging from a few to thousands of atoms or molecules. Nanoclusters are atomic clusters with a diameter in the order of nanometers. They exhibit distinctly different electronic and structural behaviors compared with their larger size counterpart due to low dimensional and quantum confinement effects. [1] From the year 2000 onward, transition metal clusters had been intensively studied, both experimentally [2][3][4][5][6][7] and computationally. Nanoclusters, mainly binaries or ternaries, have attracted much attention due to their broad applications in catalysis, [32][33][34] magnetic-recording materials, [35] and biological applications, to name a few. For example, FeAlAu n (n = 1 − 6), [36] Fe-Co-Ni, [1,37,38] Fe-Co-Pd, [39] and Ag-Au-Pd [40] trimetallic clusters have been studied for their magnetic, electronic, and structural properties.In the search of the ground-state structures of ternary alloy clusters, one common practice is to generate them based on classical and semiclassical methods such as adoption of Gupta potential, Sutton-Chen potential, and others empirical potentials. These empirical or semiempirical results commonly show that the ground-state structures of the small clusters are in the shape of an icosahedron, whereas truncated octahedron and a truncated decahedral structure is favored by the large clusters. [2] Structural evolution of cluster can be explained and tackled by classical and semiclassical approaches, but these methods may fail if the electronic effects from valence electrons of the atoms have to be taken into account. [1,37,38] Using classical and semiclassical approaches in the search of ground-state configurations for transition metal clusters will produce unreliable results, due to the existence of localized d orbitals. ...

show abstract

“…The earliest global optimizations at the density functional theory (DFT) level of theory for gas phase and surface-supported clusters were carried out for Na Cl +1 − in 2004 35 and Ag 1~4,6,8,10 @MgO(100) in 2007, 36 respectively. Examples of global optimization algorithms used on a variety of systems (aperiodic or periodic) have been reported in the literature and include Li , 37 Ir , 38 Pt , 39 graphene-supported Pt , 40 MgOsupported AuPd, 41 TiCl 4 -capped MgCl 2 plate (Ziegler-Natta catalyst), 42 to name a few. Other general-purpose codes include PDECO, 43 GEGA, 37 GMIN, 44 TGMIN, 45 AUTOMATON, 46 etc.…”

Section: Introductionmentioning

confidence: 99%

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Zhang¹,

Glezakou²,

Rousseau³

et al. 2020

Preprint

View full text Add to dashboard Cite

Global optimization constitutes an important and fundamental problem in theoretical studies in many chemical fields, such as catalysis, materials or separations problems. In this paper, a novel algorithm has been developed for the global optimization of large systems including neat and ligated clusters in gas phase, and supported clusters in periodic boundary conditions. The method is based on an updated artificial bee colony (ABC) algorithm method, that allows for adaptive-learning during the search process. The new algorithm is tested against four classes of systems of diverse chemical nature: gas phase Au55, ligated Au82+, Au8 supported on graphene oxide and defected rutile, and a large cluster assembly [Co6Te8(PEt3)6][C60]𝑛, with sizes ranging between 1 to 3 nm and containing up to 1300 atoms. Reliable global minima (GMs) are obtained for all cases, either confirming published data or reporting new lower energy structures. The algorithm and interface to other codes in the form of an independent program, Northwest Potential Energy Search Engine (NWPEsSe), is freely available and it provides a powerful and efficient approach for global optimization of nanosized cluster systems.

show abstract

The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of Ir_N(N = 10–20) clusters

Cited by 79 publications

References 44 publications

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Contact Info

Product

Resources

About

The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of IrN(N = 10–20) clusters

Cited by 79 publications

References 44 publications

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters

Generation of ground‐state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two‐stage density functional theory global search approach

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Contact Info

Product

Resources

About

The Birmingham parallel genetic algorithm and its application to the direct DFT global optimisation of Ir_N(N = 10–20) clusters

Generation of ground‐state structures and electronic properties of ternary Al_xTi_yNi_z clusters (x + y + z = 6) with a two‐stage density functional theory global search approach