Calculation data for paper "Efficient Full-frequency GW Calculations using a Lanczos Method"
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下载链接：
https://zenodo.org/records/10627764
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资源简介：
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)
创建时间：
2024-02-07
