engleski

Quantum Monte Carlo simulation of large spinpolarised tritium clusters

This work expands recent investigations in the field of clusters of spin-polarised tritium (spT). We report results for the ground-state energy and structural properties of large spT clusters consisting of a maximum of 320 atoms. All calculations have been performed with the variational and diffusion Monte Carlo methods, using an accurate ab initio interatomic potential. Our results for N <= 40 are in good agreement with results obtained by other groups. Using a liquid-drop expression for the energy per particle we estimate the equilibrium density, which is in good agreement with our recently obtained results for bulk spT. In addition, the calculations of the energy for large clusters have allowed for an accurate estimation of its surface tension. From the mean-square radius of the drop, determined using unbiased estimators, we determine the dependance of the unit radii on the size of the cluster and extract the unit radius of the spT liquid. 1. D. Blume, B. D. Esry, C. H. Greene, N. N. Klausen, G. J. Hanna, Phys. Rev. Lett. 89, 163402 (2002). I. Bešlić, L. Vranješ Markić and J. Boronat, J. Chem. Phys. 128, 064302 (2008).

spin-polarized tritium; diffusion Monte Carlo; cluster; energy; surface tension

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