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Dataset for "Assessing the accuracy of compound formation energies with quantum Monte Carlo"
Issacs, Eric B.; Shin, Hyeondeok; Annaberdiyev, Abdulgani; Wolverton, Chris; Mitas, Lubos; Benali, Anouar; Heinonen, Olle
simulation
DFT
QMCPack
QMC
Monte Carlo
Organizations
MDF Open
Year
2022
Source Name
vpt2_cui_qmc
License
CC-BY 4.0
Contacts
hshin@anl.gov
DOI
10.18126/359i-7w2p
View on Datacite
Get the Data
Dataset for formation energies of VPt2 and CuI using DFT (PBE, SCAN, PBE0, and PBE0-SO) and QMC(DMC). All files are input and output files are in the Quantum espresso and DIRAC code format and QMCPACK format.