相关论文: A numerical method for calculating the Green's fun…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
Since the initial development of one-dimensional electron gases (1DEG) two decades ago, there has been intense interest in both the fundamental physics and the potential applications, including quantum computation, of these quantum…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
We present a real-time second-order Green's function (GF) method for computing excited states in molecules and nanostructures, with a computational scaling of $O(N_{\rm e}^3$), where $N_{\rm e}$ is the number of electrons. The cubic scaling…
The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
A new approach proposed recently by author for the calculation of Green functions in quantum field theory and quantum mechanics is briefly reviewed. The method is applied to nonperturbative calculations for anharmonic oscillator,…
We develop a causal optimization method that ensures causality in numerical calculations of Green's functions in interacting electron systems. Our method removes noncausality of numerical data by finding causal functions closest to the…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Homogeneous nuclear matter is investigated using the \textit{ab initio} Self-consistent Green's function (SCGF) approach with nuclear interactions based on chiral effective field theory. The employed method, which combines the…
We present a symmetry-enabled direct quantum protocol for computing many-body Green's functions, a central tool for studying strongly correlated quantum systems. Our protocol relies only on native time evolution and straightforward…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
This paper aims to develop a linearly implicit structure-preserving numerical scheme for the space fractional sine-Gordon equation, which is based on the newly developed invariant energy quadratization method. First, we reformulate the…
In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…
We derive expressions for the electromagnetic Green's function for a layered system using a transfer matrix technique. The expressions we arrive at makes it possible to study symmetry properties of the Green's function, such as reciprocity…
Flexible boundary condition methods couple an isolated defect to bulk through the bulk lattice Green's function. The inversion of the force-constant matrix for the lattice Green's function requires Fourier techniques to project out the…
The Coulomb gauge model of QCD is studied with the introduction of a confining potential into the scalar part of the vector potential. Using a Green function formalism, we derive the self-energy for this model, which has both scalar and…