Related papers: AD-NEGF: An End-to-End Differentiable Quantum Tran…
We investigate the electronic transport behavior of Fano-Anderson (FA) systems, consisting of a one-dimensional finite backbone chain and an attached side-group of varying length. The tight-binding model within the non-equilibrium Green's…
Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven…
We have recently proposed a Nonequilibrium Green's Function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so called Generalized Kadanoff-Baym Ansatz the fundamental…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
With recent developments in spintronics, it is now possible to envision spin-driven devices with magnets and interconnects that require a new class of transport models using generalized Fermi functions and currents, each with four…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
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 report a first principles formalism and its numerical implementation for treating quantum transport properties of nanoelectronic devices with atomistic disorder. We developed a nonequilibrium vertex correction (NVC) theory to handle the…
Within the non-equilibrium Green's function (NEGF) formalism, the Generalized Kadanoff-Baym Ansatz (GKBA) has stood out as a computationally cheap method to investigate the dynamics of interacting quantum systems driven out of equilibrium.…
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
We simulate the nonequilibrium dynamics of two generic many-body quantum impurity models by employing the recently developed iterative influence-functional path integral method [Phys. Rev. B {\bf 82}, 205323 (2010)]. This general approach…
In the last twenty years there has been significant progress in our understanding of quantum transport far from equilibrium and a conceptual framework has emerged through a combination of the Landauer approach with the non-equilibrium Green…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
Fast power system state estimation (SE) solution is of paramount importance for achieving real-time decision making in power grid operations. Semidefinite programming (SDP) reformulation has been shown effective to obtain the global optimum…
Machine learning interatomic potentials, particularly those based on deep equivariant neural networks, have demonstrated state-of-the-art accuracy and computational efficiency in atomistic modeling tasks like molecular dynamics and…
We propose a first-principles method of efficiently evaluating electron-transport properties of very long systems. Implementing the recursive Green's function method and the shifted conjugate gradient method in the transport simulator based…
Semi-Lagrangian (SL) schemes are highly efficient for simulating transport equations and are widely used across various applications. Despite their success, designing genuinely multi-dimensional and conservative SL schemes remains a…
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…