Hauptseminar Multiscale Simulations SS 2016/Quantum transport sensing DNA

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Quantum transport simulations: sensing DNA
Maria Fyta


In this topic, the use of density functional theory method together with the non-equilibrium Greens functions approach will be presented. This coupled approach can be used for calculating the electron transport across nanosystems. The details of this approach should be discussed. At a second level, examples of quantum transport simulations which deal with sensing schemes for DNA will be presented.


  • S. Datta, Nanoscale device modeling: the Green’s function methodSuperlattices and Microstructures 28, 253 (2000).
  • C. Toher, A. Filippetti, S. Sanvito, and Kieron Burke, Self-Interaction Errors in Density-Functional Calculations of Electronic Transport, Phys. Rev. Lett. 95, 146402.
  • M. Zwolak and M. Di Ventra, Colloquium: Physical approaches to DNA sequencing and detection, Rev. Mod. Phys. 80, 141 (2008).
  • J. Prasongkit† et al, Transverse Conductance of DNA Nucleotides in a Graphene Nanogap from First Principles, Nano Lett. 11 (5), 1945 (2011).
  • K.K. Saha, M. Drndić, and B.K. Nikolić, DNA Base-Specific Modulation of Microampere Transverse Edge Currents through a Metallic Graphene Nanoribbon with a Nanopore, Nano Lett. 12 (1), 50 (2012).