Related papers: An improved Green's function algorithm applied to …
Study on the electronic transport of a large scale two dimensional system by the transfer matrix method (TMM) based on the Sch\"{o}rdinger equation suffers from the numerical instability. To address this problem, we propose a renormalized…
Understanding the intricate properties of one-dimensional quantum systems coupled to multiple reservoirs poses a challenge to both analytical approaches and simulation techniques. Fortunately, density matrix renormalization group-based…
We study transport properties of quantum impurity systems using the functional renormalization group. The latter is an RG-based diagrammatic tool to treat Coulomb interactions in a fast and flexible way. Prior applications, which employed a…
This paper aims at introducing the formal foundations of the application of reduced density-matrix theory and Green's function theory to the analysis of molecular electronic transitions. For this sake, their mechanics, applied to specific…
In calculating Green functions for interacting quantum systems numerically one often has to resort to finite systems which introduces a finite size level spacing. In order to describe the limit of system size going to infinity correctly,…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
Dimensionality reduction (DR) of data is a crucial issue for many machine learning tasks, such as pattern recognition and data classification. In this paper, we present a quantum algorithm and a quantum circuit to efficiently perform linear…
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…
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…
We study the transport properties of defective single-walled armchair carbon nanotubes (CNTs) on a mesoscopic length scale. Monovacancies and divancancies are positioned randomly along the CNT. The calculations are based on a fast, linearly…
The rising interest in Dirac materials, condensed matter systems where low-energy electronic excitations are described by the relativistic Dirac Hamiltonian, entails a need for microscopic effective models to analytically describe their…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
We develop a finite-element technique that allows one to evaluate correction of the order of $G_Q$ to various transport characteristics of arbitrary nanostructures. Common examples of such corrections are weak localization effect on…
The density-matrix renormalization group (DMRG) is a numerical algorithm for the efficient truncation of the Hilbert space of low-dimensional strongly correlated quantum systems based on a rather general decimation prescription. This…
In this article we use linear algebra to improve the computational time for the obtaining of Green's functions of linear differential equations with reflection (DER). This is achieved by decomposing both the `reduced' equation (the ODE…
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 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,…
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…