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

• Published in: Journal of molecular modeling Vol. 27; no. 7; p. 207
• Main Authors: Brito, B. G. A., Verde, E. L., Hai, G.-Q., Cândido, L.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.07.2021; Springer Nature B.V
• Subjects: Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Clusters; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Lithium; Molecular Medicine; Original Paper; Theoretical and Computational Chemistry; VIII Symposium on Electronic Structure and Molecular Dynamics – VIII SeedMol; Quantum Monte Carlo; Lithium clusters; Electron correlation; Structural transition
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-021-04810-4

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.