Quantum Monte Carlo study of large spin-polarized tritium clusters

TL;DR

This study uses quantum Monte Carlo methods to analyze the ground state energy and structure of large spin-polarized tritium clusters, providing insights into their bulk properties and surface tension.

Contribution

It presents the first large-scale quantum Monte Carlo calculations of spin-polarized tritium clusters up to 320 atoms, including estimates of bulk density and surface tension.

Findings

Results agree with previous studies for smaller clusters.

Estimated liquid equilibrium density matches bulk T$ ightarrow$ results.

Determined cluster radii and surface tension from simulations.

Abstract

This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320 atoms. All calculations have been performed with variational and diffusi on Monte Carlo methods, using an accurate {\it ab initio} interatomic potential. Our results for $N \le q 40$ are in good agreement with results obtained by other groups. Using a liquid-drop expression for t he energy per particle, we estimate the liquid equilibrium density, which is in good agreement with our recently obtained results for bulk T$\downarrow$. In addition, the calculations of the energy for larg e clusters have allowed for an estimation of the surface tension. From the mean-square radius of the dr op, determined using unbiased estimators, we determine the dependence of the radii on the size of the c luster and extract the unit radius of the T$\downarrow$ liquid.