A Density Functional Approach to Para-hydrogen at Zero Temperature
| Autor: | Martí Pi, Francesco Ancilotto, Jesús Navarro, Manuel Barranco |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Solid and liquid bulk para-hydrogen
Equation of state Quantum Monte Carlo 02 engineering and technology [object Object] Spin isomers of hydrogen 01 natural sciences Molecular physics Small para-hydrogen clusters Metastability Atomic and Molecular Physics 0103 physical sciences Molecule General Materials Science 010306 general physics Physics 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics Density functional theory Diffusion Monte Carlo Atomic physics Zero temperature and Optics 0210 nano-technology |
| Zdroj: | Journal of low temperature physics 185 (2016): 26–38. doi:10.1007/s10909-016-1481-4 info:cnr-pdr/source/autori:Ancilotto F.; Barranco M.; Navarro J.; Pi M./titolo:A Density Functional Approach to Para-hydrogen at Zero Temperature/doi:10.1007%2Fs10909-016-1481-4/rivista:Journal of low temperature physics/anno:2016/pagina_da:26/pagina_a:38/intervallo_pagine:26–38/volume:185 |
| DOI: | 10.1007/s10909-016-1481-4 |
| Popis: | 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 $$N=40$$ 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 $$_2$$ ) $$_N$$ clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for $$N \ge 15$$ . |
| Databáze: | OpenAIRE |
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