Related papers: Efficient atomic self-interaction correction schem…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…
We present an atomistic quantum transport simulation framework based on the Non-Equilibrium Green's Function (NEGF) formalism to model impact ionization in semiconductor avalanche devices, with direct relevance to near-term quantum…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
We study the quantum transport and the nonequilibrium vibrational states of a quantum dot embedded between a normal and a superconducting lead with the charge on the quantum dot linearly coupled to a harmonic oscillator of frequency…
In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all…
The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance $r_{12}$ (intracule density) when the electron-electron interaction is…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
We develop a theory for the nonequilibrium coherent transport through a mesoscopic region, based on the nonequilibrium Green function technique. The theory requires the weak coupling between the central mesoscopic region and the multiple…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
Beyond the second-order Born approximation, we develop an improved master equation approach to quantum transport by virtue of a self-consistent Born approximation. The basic idea is replacing the free Green's function in the tunneling…
A central open question in chiral-induced spin selectivity (CISS) is whether weak electron-phonon coupling in a helical molecular junction can generate a sizable spin polarization in two-terminal transport without invoking additional strong…
Quantum transport through single molecules is essentially affected by molecular vibrations. We investigate the behavior of the prototype single-level model with intermediate electron-vibron coupling and arbitrary coupling to the leads. We…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…