Data for "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids"

Malone, Fionn D.; Benali, Anouar; Morales, Miguel A.; Caffarel, Michel; Kent, Paul R. C.; Shulenburger, Luke

QMCPack QMC Selected CI AFQMC DMC

Organizations

MDF Open

Year

2020

Source Name

afqmcdmcsci

License

CC-BY 4.0

Contacts

Anouar Benali

DOI

10.18126/bbh5-icx2 View on Datacite

Get the Data

Dataset for Paper titled: "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids" containing Input and outputfiles for AFQMC and DMC using the QMCPACK code as well as trial wavefunctions and FCIDUMP Files. Output files for the Selected CI runs are provided in the Quantum Package Format. Pyscf files for Input and output are available allowing to generate the sCI inputs.