Gaussian-based O(N4) G0W0 codes for molecules and periodic systems implemented in PySCF
Reference:
All-electron Gaussian-based G0W0 for Valence and Core Excitation Energies of Periodic Systems, T. Zhu and G. K.-L. Chan, arXiv: 2007.03148 (2020)
Molecules:
- gw_ac.py: molecular G0W0 code using analytic continuation scheme
- gw_cd.py: molecular G0W0 code using contour deformation scheme
- ugw_ac.py: molecular spin-unrestricted G0W0 code using analytic continuation scheme
Solids:
- krgw_ac.py: PBC G0W0 code using analytic continuation scheme
- krgw_cd.py: PBC G0W0 code using contour deformation scheme
- kugw_ac.py: PBC spin-unrestricted G0W0 code using analytic continuation scheme