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We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…
In this paper we present a method to numerically study transverse Hall conductances using a two-terminal setup. Using nonlinear transport concepts we find that the Hall voltage dependence on the model parameters can be investigated from the…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
Mathematical analysis of the Anderson localization has been facilitated by the use of suitable fractional moments of the Green function. Related methods permit now a readily accessible derivation of a number of physical manifestations of…
It has been shown that the Schwinger-Dyson equations for non-Hermitian theories implicitly include the Hilbert-space metric. Approximate Green functions for such theories may thus be obtained, without having to evaluate the metric…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
We introduce a quantum Monte Carlo technique to calculate exactly at finite temperatures the Green function of a fermionic quantum impurity coupled to a bosonic field. While the algorithm is general, we focus on the single impurity Anderson…
We study the one-point and two-point Green's functions in a complex random matrix model to sub-leading orders in the large N limit. We take this complex matrix models as a model for the two-state scattering problem, as applied to spin…
Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like behaviour. A new branch of 2D electronics inspired by 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…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We establish, through numerical calculations and comparisons with a recursive Green's function based implementation of the Landauer-B\"uttiker formalism, an efficient method for studying Anderson localization in quasi-one-dimensional and…
We establish a general relation between the statistics of the local Green's function for systems with chaotic wave scattering and a uniform energy loss (absorption) and its two-point correlation function for the same system without…
This study introduces a systematic approach for analyzing strongly correlated systems by adapting the conventional quantum cluster method to a quantum circuit model. We have developed a more concise formula for calculating the cluster's…
We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which…
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 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…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We implement, optimize, and validate the linear-scaling Kubo-Greenwood quantum transport simulation on graphics processing units by examining resonant scattering in graphene. We consider two practical representations of the Kubo-Greenwood…