Quantum Dynamics of Interacting Electrons

Molecular transport picture

Much of the group's recent and ongoing research [e.g. 1-9] 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, always based on fundamental many-electron quantum mechanics. This is allowing us to address the challenge of simulating the flow of electrical currents through tiny nanodevices, which offer the prospect of future ultra-high-density computer-chip technologies.

Our iDEA code [5], which incorporates exact solution of the many-electron time-dependent Schrödinger equation with powerful time-dependent reverse-engieering teechniques, is central to our ongoing studies of electron dynamics and TDDFT.

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. "Exact density-functional potentials for time-dependent quasiparticles", J.D. Ramsden and R.W. Godby, Physical Review Letters 109 036402 (2012) (4 pages). Abstract
4. "Intrinsic exchange-correlation magnetic fields in exact current-density functional theory for degenerate systems", J.D. Ramsden and R.W. Godby, Physical Review B 88 195115 (2013) [6 pages]. Abstract
5. "Exact time-dependent density-functional potentials for strongly correlated tunneling electrons", M.J.P. Hodgson, J.D. Ramsden, J.B.J. Chapman, P. Lillystone, and R.W. Godby, Physical Review B (Rapid Communications) 88 241102(R) (2013) [4 pages]. Abstract
6. "Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains", L. Mancini, J.D. Ramsden, M.J.P. Hodgson and R.W. Godby, Physical Review B 89 195114 (2014) [6 pages]. Abstract
7. "Role of electron localization in density functionals", M.J.P. Hodgson, J.D. Ramsden, T.R. Durrant and R.W. Godby, Physical Review B (Rapid Communications) 90 241107(R) (2014). Abstract
8. "Origin of static and dynamic steps in exact Kohn-Sham potentials", M.J.P. Hodgson, J.D. Ramsden and R.W. Godby, Physical Review B 93 155146 (2016) [11 pages]. (Editors' Suggestion) Abstract
9. "Local density approximations from finite systems", M.T. Entwistle, M.J.P. Hodgson, J. Wetherell, B. Longstaff, J.D. Ramsden and R.W. Godby, Physical Review B 94 205134 (2016) [11 pages]. Abstract

Full list of publications

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