Implementation and performance of the frequency-dependent G W method within the PAW framework

Algorithmic details and results of fully frequency-dependent ${G}_{0}{W}_{0}$ calculations are presented. The implementation relies on the spectral representation of the involved matrices and their Hilbert or Kramers-Kronig transforms to obtain the polarizability and self-energy matrices at each frequency. Using this approach, the computational time for the calculation of polarizability matrices and quasiparticle energies is twice as that for a single frequency, plus Hilbert transforms. In addition, the implementation relies on the PAW method, which allows to treat $d$-states with relatively modest effort and permits the reevaluation of the core-valence interaction on the level of the Hartree-Fock…

• AS
  Austrian Science Fund