TY  - JOUR
AU  - Ancilotto, F.
AU  - Barranco, M.
AU  - Navarro, J.
AU  - Pi, M.
PY  - 2016
DA  - 2016//
TI  - A Density Functional Approach to Para-hydrogen at Zero Temperature
T2  - J. Low Temp. Phys.
JO  - Journal of Low Temperature Physics
SP  - 26
EP  - 38
VL  - 185
IS  - 1-2
PB  - Springer/Plenum Publishers
KW  - Solid and liquid bulk para-hydrogen
KW  - Small para-hydrogen clusters
KW  - 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 .
SN  - 0022-2291
UR  - https://doi.org/10.1007/s10909-016-1481-4
DO  - 10.1007/s10909-016-1481-4
LA  - English
N1  - WOS:000382142000003
ID  - Ancilotto_etal2016
ER  -