Quantum Transport

What do we calculate?

• Quantum Transport,Conductance and/or I-V curves of molecular and atomic junctions.
• Transients, memory effects, bound states, electromigration.
• STM, STS.

Which systems do we study?

• Metals, organic chains, atomic chains, carbon nanotubes.

Methodology

• Tight binding, classical nuclear dynamics.
• DFT (plane waves, Wannier), TDDFT.
• Many-body techniques: GW, Non-equilibrium Green's Function (NEGF).

How to use ETSF services?

• Introduction Package for New Users.

Beamline Coordinator

Dr. Peter Bokes

Slovak University of Technology, Bratislava, Slovakia
peter [dot] bokes [at] stuba [dot] sk

References

• Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine-based devices,
  A. Calzolari, A. Ferretti, and M. Buongiorno Nardelli, Nanotechnology 18, 424013 (2007).
• Analysis of a dinitro-based molecular device,
  J.M. Seminario, A.G. Zacarias, and P.A. Derosa, J. Chem. Phys. 116, 1671 (2002).
• Nonequilibrium GW approach to quantum transport in nano-scale contacts ,
  K.S. Thygesen and A. Rubio , 126, 91101 (2007).
• First-Principles conductance of nanoscale junctions from the polarizability of finite systems,
  Matthieu J. Verstraete, P. Bokes, and R. W. Godby, J. Chem. Phys. 130, 124715 (2009).
• Time-dependent partition-free approach in resonant tunneling systems,
  G. Stefanucci, C.-O Almbladh, Phys. Rev. B 69, 195318 (2004).
• Time-dependent quantum transport: A practical scheme using density functional theory,
  S. Kurth, G. Stefanucci, C.-O Almbladh, A. Rubio, E.K.U. Gross, Phys. Rev. B 72, 035308 (2005).
• Classical Nuclear Motion in Quantum Transport ,
  C. Verdozzi, G. Stefanucci, C.-O Almbladh, Phys. Rev. Lett. 97, 046603 (2006).