Related papers: Application of the shift-invert Lanczos algorithm …
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…
Inhomogeneous dynamical mean-field theory has been employed to solve many interesting strongly interacting problems from transport in multilayered devices to the properties of ultracold atoms in a trap. The main computational step,…
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…
We derive a method to efficiently compute the Green function of on arbitrary Hamiltonians defined on semi-infinite and periodic quasi-one-dimensional lattices. Computing the Green function is the backbone of quantum transport, electronic…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
We present an algorithm to compute Green's functions on quantum computers for interacting electron systems, which is a challenging task on conventional computers. It uses a continued fraction representation based on the Lanczos method,…
This work introduces a method for determining the energy spectrum of lattice quantum chromodynamics (LQCD) by applying the Lanczos algorithm to the transfer matrix and using a bootstrap generalization of the Cullum-Willoughby method to…
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…
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…
We increase the efficiency of a recently proposed time integration scheme for time dependent quantum transport by using the Lanczos method for time evolution. We illustrate our modified scheme in terms of a simple one dimensional model. Our…
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 propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
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…
The FIND algorithm is a fast algorithm designed to calculate certain entries of the inverse of a sparse matrix. Such calculation is critical in many applications, e.g., quantum transport in nano-devices. We extended the algorithm to other…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
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 performance-optimized method to simulate localization problems on bipartite tight-binding lattices. It combines an exact renormalization group step to reduce the sparseness of the original problem with the recursive Green's…
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…
We present an efficient numerical approach for treating ballistic quantum transport across devices described by tight binding (TB) Hamiltonians designated to systems with localized potential defects. The method is based on the wave function…
A generalized Landauer formula, derived with the methods due to Keldysh, and Baym and Kadanoff, is gaining widespread use in the modeling of transport in a large number of different mesoscopic systems. We review some of the recent…