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Brito, B. G. A.; Verde, E. L.; Hai, G.-Q.; Cândido, L.
Journal of molecular modeling, 07/2021, Letnik: 27, Številka: 7Journal Article
The ground-state structural transition in small lithium clusters Li n ( 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.
