291 citations · 2.3k across the 58 of their papers we have counts for
11 papers · 1 filter
Electron localisation in static and time-dependent one-dimensional model systems
T. R. Durrant, M. J. P. Hodgson, J. D. Ramsden +1
Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the ex…
The role of electron localization in density functionals
M. J. P. Hodgson, J. D. Ramsden, T. R. Durrant +1
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exac…
Adiabatic and local approximations for the Kohn-Sham potential in time-dependent Hubbard chains
L. Mancini, J. D. Ramsden, M. J. P. Hodgson +1
We obtain the exact Kohn-Sham potentials of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-depen…
Intrinsic exchange-correlation magnetic fields in exact current-density functional theory for degenerate systems
J. D. Ramsden, R. W. Godby
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density correspond…
Exact density-functional potentials for time-dependent quasiparticles
J. D. Ramsden, R. W. Godby
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crys…
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 +1
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the in…
Non-equilibrium inelastic electronic transport: Polarization effects and vertex corrections to the self-consistent Born approximation
L. K. Dash, H. Ness, R. W. Godby
We study the effect of electron-vibron interactions on the inelastic transport properties of single-molecule nanojunctions. We use the non-equilibrium Green's functions technique a…
Generalization and applicability of the Landauer formula for non-equilibrium current in the presence of interactions
H. Ness, L. K. Dash, R. W. Godby
Using non-equilibrium Green's functions (NEGF), we calculate the current through an interacting region connected to non-interacting leads. The problem is reformulated in such a way…
Non-equilibrium electronic structure of interacting single-molecule nanojunctions: vertex corrections and polarization effects for the electron-vibron coupling
L. K. Dash, H. Ness, R. W. Godby
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Gre…
Hartree-Fock Theory of a Current-Carrying Electron Gas
H. Mera, P. Bokes, R. W. Godby
State-of-the-art simulation tools for non-equilibrium quantum transport systems typically take the current-carrier occupations to be described in terms of equilibrium distribution…
Maximum-entropy theory of steady-state quantum transport
P. Bokes, R. W. Godby
We develop a new theoretical framework for describing steady-state quantum transport phenomena, based on the general maximum-entropy principle of non-equilibrium statistical mechan…