Detail

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

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
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.