Christopher Verzijl of the Delft University of Technology recently successfully defended his PhD dissertation entitled “On Conductance and Interface Effects in Molecular Devices“. Christopher implemented the nonequilibrium Green’s function formalism (NEGF) for charge transport in our periodic BAND code. The details of the implementation, as well as transport calculations in 1D chains and through single-molecule phenyl-derivative devices between gold contacts, have been recently published in J. Phys. Chem. C. Dr. Verzijl’s thesis also studies charge transport through porphyrins and evaluates different charge transport approximations. His thesis, along with others which have made a significant contribution to the ADF/BAND programs, can be found on our Theses webpage.
SCM congratulates Christopher on the completion of his degree, and wishes him all the best in his research career!
C. J. O. Verzijl and J. M. Thijssen DFT-Based Molecular Transport Implementation in ADF/BAND. J. Phys. Chem. C, 116, 24393-24412 (2012).