Related papers: Recursive Green's function method for multi-termin…
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…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…
A parallel algorithm for the implementation of the recursive Green's function technique, which is extensively applied in the coherent scattering formalism, is developed. The algorithm performs a domain decomposition of the scattering region…
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 report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
We propose the reduced-shifted Conjugate-Gradient (RSCG) method, which is numerically efficient to calculate a matrix element of a Green's function defined as a resolvent of a Hamiltonian operator, by solving linear equations with a desired…
We have developed an approach to calculate the single-particle Green function of a one-dimensional many-body system in the strongly localized limit at zero temperature. Our approach, based on the locator expansion, sums the contributions of…
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…
A numerical method is developed for calculating the real time Green's functions of very large sparse Hamiltonian matrices, which exploits the numerical solution of the inhomogeneous time-dependent Schroedinger equation. The method has a…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…
We present a quantum-classical hybrid implementation of the Liouvillian recursion method to compute many-body Green's functions using a quantum computer. From an approximate ground state preparation circuit, this algorithm produces the…
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 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…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
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…
In recent years, Chebyshev polynomial expansions of tight-binding Green's functions have been successfully applied to the study of a wide range of spectral and transport properties of materials. However, the application of the Chebyshev…
In this paper we use a splitting technique to develop new multiscale basis functions for the multiscale finite element method (MsFEM). The multiscale basis functions are iteratively generated using a Green's kernel. The Green's kernel is…
The understanding and calculation of spin transport are essential elements for the development of spintronics devices. Here, we propose a simple method to calculate analytically the spin accumulations, spin currents and magnetoresistances…
We report an order-N approach to compute the Kubo Hall conductivity for disorderd two-dimensional systems reaching tens of millions of orbitals, and realistic values of the applied external magnetic fields (as low as a few Tesla). A…