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First-principles modeling of three-body interactions in highly compressed solid helium

Author
Cazorla, C.; Boronat, J.
Type of activity
Journal article
Journal
Physical review B: condensed matter and materials physics
Date of publication
2015-12-31
Volume
92
First page
224113
DOI
https://doi.org/10.1103/PhysRevB.92.224113 Open in new window
Repository
http://hdl.handle.net/2117/83684 Open in new window
Abstract
We present a set of three-body interaction models based on the Slater-Kirkwood (SK) potential that are suitable for the study of the energy, structural, and elastic properties of solid He4 at high pressure. Our effective three-body potentials are obtained from the fit to total energies and atomic forces computed with the van der Waals density functional theory method due to Grimme, and represent an improvement with respect to previously reported three-body interaction models. In particular, we s...
Citation
Cazorla, C., Boronat, J. First-principles modeling of three-body interactions in highly compressed solid helium. "Physical Review B - Condensed Matter and Materials Physics", 31 Desembre 2015, vol. 92.
Keywords
Atomic interactions, He, SK, Slater-Kirkwood, Solid helium, Three-body potentials
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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