Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo

Shin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle

DMC VMC metals and alloys Monte Carlo QMCPACK Variational Monte Carlo simulation Quantum Monte Carlo Zirconium dioxide Diffusion Monte Carlo Density functional theory Hafnium dioxide

Organizations

CPSFM

Year

2018

Source Name

pub_39_shin_zirconia

Contacts

Olle Heinonen (heinonen@anl.gov)

DOI

10.18126/M2D635 View on Datacite

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Dataset for "Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo" Hyeondeok Shin, Anouar Benali, Ye Luo, Emily Crabb, Alejandro Lopez-Bezanilla, Laura E. Ratcliff, Andrea M. Jokisaari, and Olle Heinonen