Berlin 2015 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 80: Challenges in semiconductor theory

HL 80.6: Talk

Thursday, March 19, 2015, 16:15–16:30, EW 015

A real-time DFT scheme for electronic transport — •Philipp Schaffhauser and Stephan Kümmel — Universität Bayreuth, Deutschland

We present an approach for calculating the charge transport through molecular systems that relies on solving the time-dependent Kohn-Sham equations in real-time and real-space. So far, propagation methods were mostly used for closed quantum systems and therefore did not allow for studying transport problems which involve a source and a drain. We resolve this problem by introducing absorbing and anti-absorbing boundary conditions. By comparing to established results we verify our computational scheme. Using the new formalism we examine how molecular distortions, and, e.g., breaks in the conjugation of organic systems, change the molecular conductivity.