Related papers: An Approximate Framework for Quantum Transport Cal…
The non-equilibrium Green's function formalism for infinitely extended reservoirs coupled to a finite system can be derived by solving the equations of motion for a tight-binding Hamiltonian. While this approach gives the correct density…
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional theory, in recent years a few time-depedent approaches to…
Development of experimental techniques at nanoscale resulted in ability to perform spectroscopic measurements on single-molecule current carrying junctions. These experiments are natural meeting point for research fields of optical…
This article introduces a new notion of optimal transport (OT) between tensor fields, which are measures whose values are positive semidefinite (PSD) matrices. This "quantum" formulation of OT (Q-OT) corresponds to a relaxed version of the…
The renormalization-decimation algorithm (RDA) of L\'opez Sancho et al. is used in quantum transport theory to calculate bulk and surface Green's functions. We derive an improved version of the RDA for the case of very long quasi…
Numerical quantum transport calculations are commonly based on a tight-binding formulation. A wide class of quantum transport algorithms requires the tight-binding Hamiltonian to be in the form of a block-tridiagonal matrix. Here, we…
Gauge invariance is a fundamental principle that must be preserved in quantum transport. However, when a complex potential is incorporated into the Hamiltonian, we find that the current described by the well-established…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
The calculation of work distributions in a quantum many-body system is of significant importance and also of formidable difficulty in the field of nonequilibrium quantum statistical mechanics. To solve this problem, inspired by…
The simulation of quantum transport in a realistic, many-particle system is a nontrivial problem with no quantitatively satisfactory solution. While real-time propagation has the potential to overcome the shortcomings of conventional…
We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in…
We present an efficient algorithm for recent generalizations of optimal mass transport theory to matrix-valued and vector-valued densities. These generalizations lead to several applications including diffusion tensor imaging, color images…
The dynamic formulation of optimal transport, also known as the Benamou-Brenier formulation, has been extended to the unbalanced case by introducing a source term in the continuity equation. When this source term is penalized based on the…
Consider the problem of optimally matching two measures on the circle, or equivalently two periodic measures on the real line, and suppose the cost of matching two points satisfies the Monge condition. We introduce a notion of locally…
We develop nonequilibribrium Green's function based transport theory, which includes effects of nonadiabatic nuclear motion in the calculation of the electric current in molecular junctions. Our approach is based on the separation of slow…
We derive an exact quantum equation of motion for the photon Wigner operator in non-commutative QED, which is gauge covariant. In the classical approximation, this reduces to a simple transport equation which describes the hard thermal…
{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…