All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems.

  title={All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems.},
  author={T. Zhu and G. Chan},
  journal={Journal of chemical theory and computation},
  • T. Zhu, G. Chan
  • Published 2021
  • Medicine, Physics, Materials Science
  • Journal of chemical theory and computation
  • We describe an all-electron G0W0 implementation for periodic systems with k-point sampling implemented in a crystalline Gaussian basis. Our full-frequency G0W0 method relies on efficient Gaussian density fitting integrals and includes both analytic continuation and contour deformation schemes. Due to the compactness of Gaussian bases, no virtual state truncation is required as is seen in many plane-wave formulations. Finite size corrections are included by taking the q → 0 limit of the Coulomb… CONTINUE READING
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