PT Journal
AU Ancilotto, F
   Barranco, M
   Navarro, J
   Pi, M
TI A Density Functional Approach to Para-hydrogen at Zero Temperature
SO Journal of Low Temperature Physics
JI J. Low Temp. Phys.
PY 2016
BP 26
EP 38
VL 185
IS 1-2
DI 10.1007/s10909-016-1481-4
LA English
DE Solid and liquid bulk para-hydrogen; Small para-hydrogen clusters; Density functional theory
AB 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 .
ER