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356th Wilhelm and Else Heraeus Seminar

40 Years of the GW Approximation for the Electronic Self-Energy: Achievements and Challenges

12-15 September 2005
Physikzentrum Bad Honnef, Germany

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Background

The GW approximation has become an indispensable tool for ab initio electronic-structure calculations, because it allows an accurate quantitative determination of excited states in solids that cannot be matched by variational ground-state schemes like static density-functional theory or quantum Monte Carlo. It is therefore regarded as a reference method against which other computational schemes must be judged. Although the GW approximation itself is only applicable to single-particle spectra, generalisations like the Bethe-Salpeter equation have also been successfully used to study optical properties and collective excitations, such as excitons in semiconductors. In addition, increasingly powerful computing facilities have now made it possible to study complex nanostructured materials, opening exciting perspectives for applications in nanoscience.

Building on earlier Green-function techniques, the GW approximation was introduced by Lars Hedin in 1965 and initially applied to the homogeneous electron gas. The accurate prediction of the quasiparticle band structure immediately sparked a series of papers examining other aspects of the single-particle spectrum, indicating the potential power of this new approach. However, it took twenty years until numerical calculations for real solids became feasible in 1985, when first-principles band gaps for silicon and diamond were reported in excellent agreement with experiments. Since then the GW approximation has flourished: besides band structures, it has been used to obtain quasiparticle lifetimes, photoemission spectra and even total energies for a wide range of materials. Other studies have illuminated the theoretical foundations and led to further extensions, for instance into the strongly correlated regime. Now, another twenty years later, it is time to assess the present achievements and examine the perspectives for future developments. In particular, the topics of this seminar include basic problems like the interrelation of self-consistency and vertex corrections, novel applications to complex materials, the relation to other electronic-structure methods as well as computational implementation strategies.

This seminar is part of an annual workshop series on electronic excitations organised by members of the European Network of Excellence NANOQUANTA. Recent meetings in this series focused on Ab initio Theoretical Approaches to the Electronic Structure and Optical Spectra of Materials (Lyon, 2002), Ab initio Electrons Excitations Theory: Towards Systems of Biological Interest (San Sebastian, 2003) and Theory and Modeling of Electronic Excitations in Nanoscience (Acquafredda di Maratea, 2004).


 

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