English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We present a tight-binding based GW approach for the calculation ofquasiparticle energy levels in confined systems such as molecules. Keyquantities in the GW formalism like the microscopic dielectric function or thescreened Coulomb interaction are expressed in a minimal basis of sphericallyaveraged atomic orbitals. All necessary integrals are either precalculated orapproximated without resorting to empirical data. The method is validatedagainst first principles results for benzene and anthracene, where goodagreement is found for levels close to the frontier orbitals. Further, the sizedependence of the quasiparticle gap is studied for conformers of the polyacenes($C_{4n+2}H_{2n+4}$) up to n = 30.Comment: 10 pages, 5 eps figures submitted to Phys. Rev.

Quasiparticle energies for large molecules: A tight-binding-based Green’s-function approach