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DIPC–PAMS theory workshop

Towards reality in modelling of molecular electronics

June 13-17, 2016 ▪ Donostia-San Sebastián, Spain

Invited talk

Simulation of electron transport in molecular junctions using multiconfiguration wavefunction and reduced density matrix methods

M. Thoss

Department of Physics, University of Erlangen-Nuremberg, Germany

Nonequilibrium electron transport in molecular junctions often involves correlation effects due to electron-electron or electron-vibrational interaction. In this talk, methods are discussed, which allow an accurate description of correlated electron transport, including the hierarchical master equation approach and the multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method [1]. Moreover, the combination of the ML-MCTDH method with reduced density matrix theory is outlined [2]. The performance of the methods is discussed based on models for vibrationally coupled electron transport in molecular junctions, including both time-dependent and steady-state transport.

[1] H. Wang and M. Thoss, J. Chem. Phys. 131, 024114 (2009); 138, 134704 (2013).

[2] E. Wilner, H. Wang, G. Cohen, M. Thoss, E. Rabani, Phys. Rev. B 88, 045137 (2013); 92, 195143 (2015).