Related papers: Charge dynamics in molecular junctions: Nonequilib…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
We describe the non-equilibrium dynamics of the Sachdev-Ye-Kitaev models of fermions with all-to-all interactions. These provide tractable models of the dynamics of quantum systems without quasiparticle excitations. The Kadanoff-Baym…
When one tries to take into account the non-trivial vacuum structure of Quantum Field Theory, the standard functional-integral tools such as generating functionals or transitional amplitudes, are often quite inadequate for such purposes.…
The properties of two forms of the gradient expanded Kadanoff--Baym equations, i.e. the Kadanoff--Baym and Botermans-Malfliet forms, suitable to describe the transport dynamics of particles and resonances with broad spectral widths, are…
We recall theoretical studies on transient transport through interacting mesoscopic systems. It is shown that a generalized master equation (GME) written and solved in terms of many-body states provides the suitable formal framework to…
The steady-state electronic transport across periodically driven systems can be efficiently addressed using Landauer-B\"{u}ttiker formalism. The time-dependent nonequilibrium Green's function theory then may be adapted for developing direct…
The non equilibrium Green function formalism is today the standard computational method for describing elastic transport in molecular devices. This can be extended to include inelastic scattering by the so called self-consistent Born…
We continue our earlier work [Ana Maria Rey, B. L. Hu, Esteban Calzetta, Albert Roura and Charles W. Clark, Phys. Rev. A 69, 033610 (2004)] on the nonequilibrium dynamics of a Bose Einstein condensate (BEC) selectively loaded into every…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
The Keldysh boundary problem in a nonequilibrium Falicov-Kimball model in infinite dimensions is studied within the truncated and self-consistent perturbation theories, and the dynamical mean-field theory. Within the model the system is…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…
We formulate the Green--Kubo transport coefficients of classical molecular dynamics as a readout problem for quantum algorithms using the Koopman--von Neumann (KvN) representation. Both NVE and Nos\'e--Hoover-type NVT dynamics are derived…
In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
The non-equilibrium quantum field dynamics is usually described in the closed-time-path formalism. The initial state correlations are introduced into the generating functional by non-local source terms. We propose a functional approach to…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
This research demonstrates analytical time-dependent non-equilibrium green function (TD-NEGF) algorithms to investigate dynamical functionalities of quantum devices, especially for photon-assisted transports. Together with the lumped…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…
A new functional form for the exchange enhancement in the generalized gradient approximation within density functional theory is given. The functional form satisfies the constraints used to construct the Perdew-Burke-Ernzerhof (PBE)…