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First-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure

Author
Cazorla, C.; Boronat, J.
Type of activity
Journal article
Journal
Physical review B: condensed matter and materials physics
Date of publication
2015-01-07
Volume
91
Number
2
First page
1
Last page
9
DOI
https://doi.org/10.1103/PhysRevB.91.024103 Open in new window
Project funding
Fluidos y sólidos cuánticos fuertemente correlacionados
Repository
http://hdl.handle.net/2117/26453 Open in new window
URL
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.024103 Open in new window
Abstract
We present a first-principles computational study of solid He-4 at T = 0 K and pressures up to similar to 160 GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom in this material, and the diffusion Monte Carlo (DMC) method to solve the Schrodinger equation describing the behavior of the quantum nuclei. For this, we construct an analytical interaction function based on the pairwise Aziz potential that cl...
Citation
Cazorla, C.; Boronat, J. First-principles modeling of quantum nuclear effects and atomic interactions in solid He-4 at high pressure. "Physical review B: condensed matter and materials physics", 07 Gener 2015, vol. 91, núm. 2, p. 1-9.
Keywords
Augmented-wave method, Dense helium, Equation-of-state, Ground-state, Megabar pressures, Molecular-hydrogen, Monte-Carlo algorithms, Single-crystal, Temperature, X-Ray-diffraction
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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