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GW

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

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Gaussian-based G0W0 codes for molecules and periodic systems in PySCF

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