Much of the group's recent work [e.g. 1-7] addresses the important area of the time-dependence of systems of interacting electrons, including the major challenge of the accurate description of electronic quantum transport – time-dependent electrical currents carried by electrons in response to an applied voltage – through nanostructures and nanodevices. We use both non-equilibrium Green's-function theory and time-dependent density-functional theory (TDDFT), including studies of the exact functionals of TDDFT and accurate simulation of model prototype systems. Related work is aimed at describing the quantum-mechanical time-dependence of complex mesoscopic systems.
1. "Stroboscopic wavepacket description of non-equilibrium many-electron problems", P. Bokes, F. Corsetti and R. W. Godby, Physical Review Letters 101 046402 (2008) (4 pages). Abstract
2. "First-principles conductance of nanoscale junctions from the polarizability of finite systems", Matthieu J. Verstraete, P. Bokes and R.W. Godby, Journal of Chemical Physics 130 124715 (2009) (8 pages). Abstract
3. "Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling", L.K. Dash, H. Ness and R.W. Godby, Journal of Chemical Physics 132 104113 (2010) (20 pages). Abstract
4. "Generalization and applicability of the Landauer formula for nonequilibrium current in the presence of interactions”, H. Ness, L.K. Dash, and R.W. Godby, Physical Review B 82 085426 (2010) (12 pages). Abstract
5. "Non-equilibrium inelastic electronic transport: Polarization effects and vertex corrections to the self-consistent Born approximation", L. K. Dash, H. Ness and R. W. Godby, Physical Review B 84 085433 (2011) (9 pages). Abstract
6. "GW approximations and vertex corrections on the Keldysh time-loop contour: application for model systems at equilibrium", H. Ness, L. K. Dash, M. Stankovski, and R. W. Godby, Physical Review B 84 195114 (2011) [13 pages]. Abstract
7. "Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions", L. K. Dash, H. Ness, M. J. Verstraete and R. W. Godby, Journal of Chemical Physics 136 064708 (2012) (11 pages). Abstract