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An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
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…
The nonequilibrium Green's function formalism provides a versatile and powerful framework for numerical studies of nonequilibrium phenomena in correlated many-body systems. For calculations starting from an equilibrium initial state, a…
The performance potential for simulating quantum electron transport on graphical processing units (GPUs) is studied. Using graphene ribbons of realistic sizes as an example it is shown that GPUs provide significant speed-ups in comparison…
The nonequilibrium Green's functions (NEGF) approach is a versatile theoretical tool, which allows to describe the electronic structure, spectroscopy and dynamics of strongly correlated systems. The applicability of this method is, however,…
Nonequilibrium Green's functions provide a powerful tool for computing the dynamical response and particle exchange statistics of coupled quantum systems. We formulate the theory in terms of the density matrix in Liouville space and…
Nonequilibrium Green's functions represent a promising tool for describing central nuclear reactions. Even at the single-particle level, though, the Green's functions contain more information that computers may handle in the foreseeable…
Nanocomposites are promising candidates for the next generation of thermoelectric materials since they exhibit extremely low thermal conductivities as a result of phonon scattering on the boundaries of the various material phases. The…
We present a method, based on characterizing efficiency fluctuations, to asses the performance of nanoscale thermoelectric junctions. This method accounts for effects typically arising in small junctions, namely, stochasticity in the…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
{\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…
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction…
Using the nonequilibrium Green's function (NEGF) formalism, we propose a microscopic theory for near-field heat transfer between charged metal plates focusing on the Coulomb interactions. Tight-binding models for the electrons are coupled…
In this review we focus on electronic transport through semiconductor nanostructures which are driven by ac fields. Along the review we describe the available experimental information on different nanostructures, like resonant tunneling…
The Wave Function Matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable with the widely used Green's function approach. The WFM…