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Quantum Monte Carlo study of large spin-polarized tritium clusters

Author
Be¿li¿, I.; Vranje¿, L.; Boronat, J.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2009
Volume
131
Number
24
First page
1
Last page
6
DOI
https://doi.org/10.1063/1.3275520 Open in new window
Repository
http://hdl.handle.net/2117/10804 Open in new window
URL
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000131000024244506000001&idtype=cvips&prog=normal&doi=10.1063/1.3275520 Open in new window
Abstract
This work expands recent investigations in the field of spin-polarized tritium T↓ clusters. We report the results for the ground-state energy and structural properties of large T↓ clusters consisting of up to 320 atoms. All calculations have been performed with variational and diffusion Monte Carlo methods, using an accurate ab initio interatomic potential. Our results for N 40 are in good agreement with results obtained by other groups. Using a liquid-drop expression for the energy per pa...
Citation
Bešlić, I.; Vranješ, L.; Boronat, J. Quantum Monte Carlo study of large spin-polarized tritium clusters. "Journal of chemical physics", 2009, vol. 131, núm. 24, p. 1-6.
Keywords
Ab initio calculations, Ground states, Liquid structure, Liquid theory, Molecular clusters, Monte Carlo methods, Potential energy functions, Spin polarised atomic hydrogen, Surface tension, Tritium
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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