相关论文: A numerical method for calculating the Green's fun…
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…
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…
The two-time Green function method in quantum electrodynamics of high-Z few-electron atoms is described in detail. This method provides a simple procedure for deriving formulas for the energy shift of a single level and for the energies and…
An efficient calculation method is proposed for the face centered cubic (FCC) lattice Green function. The method is based on binomial expansion theorems, which is provide us establish analytical formulae through simple basic integrals. The…
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…
{\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…
The main results are: 1. A manifestly covariant technique for the calculation of De Witt coefficients is elaborated; 2. The coefficients $a_3$ and $a_4$ are calculated; 3. Covariant methods for the study of the nonlocal structure of the…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
The focus of this paper is on the analysis of the Conjugate Gradient method applied to a non-symmetric system of linear equations, arising from a Fast Fourier Transform-based homogenization method due to (Moulinec and Suquet, 1994).…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We developed a gauge-covariant formulation of the non-equilibrium Green function method for the dynamical and/or non-uniform electromagnetic field by means of the deformational quantization method. Such a formulation is realized by…
A numerical explicit method to evaluates transient solutions of linear partial differential non-homogeneous equation with constant coefficients is proposed.
We propose a scheme for the construction of one-particle Green's function (GF) of an interacting electronic system via statistical sampling on a quantum computer. Although the non-unitarity of creation and annihilation operators for the…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
We present and review an efficient method to calculate the retarded Green's function in multi-terminal nanostructures; which is needed in order to calculate the conductance through the system and the local particle densities within it. The…
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…
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…
An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…