Calculation data for paper "Efficient Full-frequency GW Calculations using a Lanczos Method"

This dataset contains the calculation data (including input and output files). Descriptions of the contents in each directory are described briefly as follow: GW100/:input/output files of calculations for GW100 molecules (different polynomial degrees are used)."compare-labeled.dat" is the comparison between reference method and Lanczos GW method. Si-NC/Si_nanocrystal_novacancy:GW calculations of pristine silicon nanoclusters (structures are relaxed with PBE) Si-NC/Si_nanocrystal_vacancy:GW calculations of Si vacancy in silicon nanoclusters Si-NC/Si_nanocrystal_timing_other_runs:benchmark LanczosGW with silicon clusters of various sizes periodic_system_test/:a proof-of-principles implementation (using python `lanczos_gw_periodic.ipynb`) for periodic system (bulk silicon)