# Dresden 2014 – wissenschaftliches Programm

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# HL: Fachverband Halbleiterphysik

## HL 64: Frontiers of electronic structure theory - Non-equilibrium phenomena at the nano-scale IV (organized by O)

### HL 64.7: Vortrag

### Mittwoch, 2. April 2014, 12:15–12:30, TRE Ma

**Charge transfer from first principles: self-consistent ***GW*** applied to donor-acceptor systems** — •Fabio Caruso^{1,2}, Viktor Atalla^{1}, Angel Rubio^{1,3}, Matthias Scheffler^{1}, and Patrick Rinke^{1} — ^{1}Fritz Haber Institute, Berlin, Germany — ^{2}University of Oxford, UK — ^{3}Universidad del País Vasco, San Sebastián, Spain

Charge transfer in donor-acceptor systems (DAS) is
determined by the relative alignment between
the frontier orbitals of the donor and the acceptor.
Semi-local approximations to density functional
theory (DFT) may give a qualitatively wrong level alignment in DAS, if the ionisation potential of one molecule erroneously ends up above the electron affinity of the other. An unphysical fractional electron transfer will then result in weakly interacting DAS [1].
*GW* calculations based on first-order perturbation theory (*G*_{0}*W*_{0})
correct the level alignment.
However,
the ground state is unaffected by the *G*_{0}*W*_{0} approach, and
the charge-transfer properties remain on the level of the initial DFT calculation [1].
We demonstrate that self-consistent *GW* (sc*GW*)
– based on the iterative solution of the Dyson’s equation –
provides an ideal framework for the description of charge transfer in DAS.
The sc*GW* level alignment is in agreement with experimental reference data.
In addition ground- and excited-state properties are described
at the same level of theory. As a result, the electron density in DAS
is consistent with the level alignment between donor and acceptor,
leading to a qualitatively correct description of charge-transfer properties.

[1] V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler, Phys. Rev. B **88**, 165122 (2013).