THEORIEKOLLOQUIUM

THEORIEKOLLOQUIUM
Mittwoch, den 13.07.16 um 13:15 in MC 351
Dr. Juliana Morbec
Universität Duisburg-Essen
The role of the van der Waals interactions in
the absorption of anthracene and pentacene on
Ag(111)
Van der Waals (vdW) interactions arise from electrodynamic
correlations between instantaneous charge fluctuations and play an
important role in the determination of the structure and stability of
organic molecules adsorbed on solid surfaces. Unfortunately, the
usual density-functional theory (DFT) methods based on (semi-)local
approximations for the exchange-correlation term are unable to
describe long-range correlations and fail to treat vdW interactions. In
this talk I will discuss two methods proposed in recent years to
include long-range vdW interactions in DFT methods: the pairwise
Tkatchenko-Scheffler approach [1,2] and the many-body dispersion
method [3]. I will particularly focus on the effects of the vdW
interactions on the structural and electronic properties of anthracene
and pentacene adsorbed on Ag(111) surface.
[1] A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
[2] N. Ferri, R.A. DiStasio, Jr., A. Ambrosetti, R. Car, and A. Tkatchenko, Phys.
Rev. Lett. 114, 176802 (2015).
[3] A. Tkatchenko, R.A. DiStasio, Jr., R. Car, and M. Scheffler, Phys. Rev. Lett.
108, 236402 (2012).
[4] A. Ambrosetti, A.M. Reilly, R.A. DiStasio Jr., and A. Tkatchenko, J. Chem.
Phys. 140, 18A508 (2014).
Kontakt: Prof. Dr. Jürgen König, [email protected]