%0 Journal Article
%T A Density Functional Approach to Para-hydrogen at Zero Temperature
%A Ancilotto, F.
%A Barranco, M.
%A Navarro, J.
%A Pi, M.
%J Journal of Low Temperature Physics
%D 2016
%V 185
%N 1-2
%I Springer/Plenum Publishers
%@ 0022-2291
%G English
%F Ancilotto_etal2016
%O WOS:000382142000003
%O exported from refbase (https://references.ific.uv.es/refbase/show.php?record=2814), last updated on Fri, 07 Oct 2016 09:57:32 +0000
%X We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used it to study the structure and energetics of small para-hydrogen clusters made of up to molecules. We compare our results for liquid clusters with diffusion Monte Carlo (DMC) calculations and find a fair agreement between them. In particular, the transition found within DMC between hollow-core structures for small N values and center-filled structures at higher N values is reproduced. The present DF approach yields results for (pH) clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for .
%K Solid and liquid bulk para-hydrogen
%K Small para-hydrogen clusters
%K Density functional theory
%R 10.1007/s10909-016-1481-4
%U https://doi.org/10.1007/s10909-016-1481-4
%P 26-38