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PGI-1 Talk: Dr. Dmitrii Nabok

GW calculations with linearized augmented plane-wave method: from development to applications

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17 Jul 2019 11:30
venue
PGI lecture hall

Humboldt-University Berlin

Abstract:

The GW approximation is widely regarded as the state of the art for the computation of quasi-particle excitations from first principles. As compared to pseudo-potential implementations, the full-potential linearized augmented plane wave (FLAPW) method extends considerably the predictive power of GW calculations, as it allows for describing core and valence electrons at the same level of theory.

In this talk, I will present recent developments and applications of the GW method, as implemented in the all-electron code exciting. I will discuss how to reach precise quasiparticle energies for semiconductors and insulators. I will further discuss an alternative scheme to standard GW calculations. The scheme allows us to setup an analytical representation of dynamical quantities and to circumvent the complexity of frequency convolution integrals retaining the accuracy of full-frequency techniques. Finally, I will present applications of the GW approach to the study of the energy-level alignment in hybrid organic/inorganic interfaces.

Contact

Dr. Christoph Friedrich
Phone: +49 2461 61-2510
Fax: +49 2461 61-2983
email: c.friedrich@fz-juelich.de

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