If you use this dataset please add this citation to your publication:
Shin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle, "Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo," 2018, http://dx.doi.org/doi:10.18126/M2D635
Title: Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo
Authors: Shin, Hyeondeok
Benali, Anouar
Luo, Ye
Crabb, Emily
Lopez-Bezanilla, Alejandro
Ratcliff, Laura E.
Jokisaari, Andrea M.
Heinonen, Olle
Keywords: QMCPACK
Monte Carlo
Diffusion Monte Carlo
DMC
Variational Monte Carlo
VMC
Quantum Monte Carlo
Hafnium dioxide
Zirconium dioxide
Density functional theory
Issue Date: 21-Jun-2018
Publisher: Materials Data Facility
URI: http://dx.doi.org/doi:10.18126/M2D635
Appears in Collections:MDF Open



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