Related papers: Recursive Green's function method for multi-termin…
This paper is the documentation for a numerical code for quantum transport called KNIT. The KNIT library implements a generalization of the well known recursive Green function technique for a large class of multi-terminal mesoscopic systems…
The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Green's function, particularly the lesser Green's function, for two-dimensional nanoscale devices. In this…
{\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…
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…
We present a method for analytic continuation of retarded Green functions, including Euclidean Green functions computed using lattice QCD. The method is based on conformal maps and construction of an interpolation function which is analytic…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
Strongly correlated electron systems are challenging to calculate, and entanglement in such systems is not widely analyzed. We present an approach that can be used as a post-processing step for calculating the two-site reduced density…
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…
Learning the Green's function using deep learning models enables to solve different classes of partial differential equations. A practical limitation of using deep learning for the Green's function is the repeated computationally expensive…
In this paper, we present a quantum computational method to calculate the many-body Green's function matrix in a spin orbital basis. We apply our approach to finite-sized fermionic Hubbard models and related impurity models within Dynamical…
We investigate transport properties of gate-all-around Si nanowires using non-equilibrium Green's function technique. By taking into account of the ionized impurity scattering we calculate Green's functions self-consistently and examine the…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
The boundary Green's function (bGF) approach has been established as a powerful theoretical technique for computing the transport properties of tunnel-coupled hybrid nanowire devices. Such nanowires may exhibit topologically nontrivial…
Based on the closed time path formalism, a new Feynman rule for directly calculating the retarded and advanced Green functions is deduced. This Feynman rule is used to calculate the two-point self-energy and three-point vertex correction in…
A method based on separated integration to estimate anharmonic corrections to energy and vibration of molecules in a second-order diagrammatic vibrational many-body Green's function formalism has already been presented. A severe bottleneck…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the…
We present a real-space method for first-principles nano-scale electronic transport calculations. We use the non-equilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also…
Graphene and other nanostructures belong to the center of interest of today's physics research. The local density of states of the graphitic nanocone influenced by the spin-orbit interaction was calculated. Numerical calculations and the…
In this work the conducting properties of graphene lattice with a particular concentration of defect (5\% and 10\%) has been studied. The real space block recursion method introduced by Haydock et al. has been used in presence of the random…