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Author  |
Ancilotto, F.; Barranco, M.; Navarro, J.; Pi, M. |
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Title |
A Density Functional Approach to Para-hydrogen at Zero Temperature |
Type |
Journal Article |
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Year |
2016 |
Publication |
Journal of Low Temperature Physics |
Abbreviated Journal |
J. Low Temp. Phys. |
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Volume |
185 |
Issue |
1-2 |
Pages |
26-38 |
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Keywords |
Solid and liquid bulk para-hydrogen; Small para-hydrogen clusters; Density functional theory |
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Abstract |
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 . |
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Address |
[Ancilotto, Francesco] Dipartimento Fis & Astron Galileo Galilei, Padua, Italy, Email: manuel@ecm.ub.edu |
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Publisher |
Springer/Plenum Publishers |
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Language |
English |
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Original Title |
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Series Volume |
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Edition |
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ISSN |
0022-2291 |
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Notes |
WOS:000382142000003 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
2814 |
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