Linear optical properties in the projector-augmented wave methodology

In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave methodology

M. Gajdoš; K. Hummer; G. Kresse; J. Furthmüller; F. Bechstedt

2006

Scholarcy highlights

  • In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave methodology
  • The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems
  • Density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states
  • The main optical features are indicated by arrows and labeled according to the convention introduced in Ref. 33.Reuse & Permissions

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