Abstract Submitted for the MAR06 Meeting of The American Physical Society All-Electron GW Approximation in the Augmented-Plane-Wave Basis-Set Limit1 CHRISTOPH FRIEDRICH, ARNO SCHINDLMAYR, STEFAN

Submitted for the MAR06 Meeting of The American Physical Society All-Electron GW Approximation in the Augmented-Plane-Wave Basis-Set Limit1 CHRISTOPH FRIEDRICH, ARNO SCHINDLMAYR, STEFAN BLÜGEL, Forschungszentrum Jülich, Germany, TAKAO KOTANI, Arizona State University, Tempe, USA — The GW approximation for the electronic self-energy is known to yield quasiparticle band structures in very good agreement with experiment, but almost all codes so far rely on the pseudopotential approach, which restricts the range of materials that can be treated efficiently. In addition, the adequacy of the pseudopotential approximation for quasiparticle calculations has recently come under debate. We have developed an alternative implementation within the full-potential linearized augmented-plane-wave (FLAPW) method. As possible errors resulting from the linearization of the basis set are frequently overlooked, we here investigate the influence on the GW self-energy correction. A systematic improvement is achieved by including additional local orbitals defined as second and higher energy derivatives of solutions to the radial scalar-relativistic Dirac equation, which constitute a natural extension of the FLAPW basis set. Within this approach we can systematically reduce the linearization error and reach the exact augmentedplane-wave basis-set limit. While the electronic self-energy and the quasiparticle energies benefit from the better description of the unoccupied states, the resulting band gaps remain relatively unaffected. 1We acknowledge financial support from the Deutsche Forschungsgemeinschaft through the Priority Program 1145. Christoph Friedrich Forschungszentrum Jülich, Germany Date submitted: 29 Nov 2005 Electronic form version 1.4