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Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations


The ground-state structural transition in small lithium clusters Lin (n = 4 − 6) is analyzed based on the many-body expansion of the interaction energy using the total energy calculated by the fixed-node diffusion Monte Carlo (FN-DMC) simulations. The results show that the transition from 2D to 3D structure occurs through an intricate competition of attractive and repulsive interaction energies. As the structure dimensionality increases from 2D to 3D, the electron-correlation contribution to the interaction energy in the isomer of the ground-state structure is always the largest.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

Code availability

The calculations have been carried out using Gaussian03 and Casino code.


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The authors acknowledge computational resources from LaMCAD/UFG, and the National Laboratory for Scientific Computing (LNCC/MCTI, Brazil) for providing HPC resources of the SDumont supercomputer.


This research receive founds from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Fundação de Amparo à Pesquisa do Estado de Goiás (FAPEG).

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B. G. A. Brito and E. L. Verde: formal analysis, investigation, methodology, writing original draft, visualization. G.-Q. Hai and L. Cândido: conceptualization, methodology, validation, writing, review and editing, project administration, and funding acquisition.

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Correspondence to L. Cândido.

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This paper belongs to the Topical Collection VIII Symposium on Electronic Structure and Molecular Dynamics – VIII SeedMol

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Brito, B.G.A., Verde, E.L., Hai, GQ. et al. Probing the ground-state structural transition in small lithium clusters by quantum Monte Carlo simulations. J Mol Model 27, 207 (2021).

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  • Lithium clusters
  • Structural transition
  • Electron correlation
  • Quantum Monte Carlo