相关论文: Accurate evaluation of the interstitial KKR-Green …

Embedding calculations that find approximate solutions to the Schr\"{o}dinger equation for large molecules and realistic solids are performed commonly in a three step procedure involving (i) construction of a model system with effective…

We investigate the ground-state properties of the Anderson single impurity model (finite Coulomb impurity repulsion) with the Coupled Cluster Method. We consider different CCM reference states and approximation schemes and make comparison…

A relativistic Green function approach to the inclusive quasielastic (e,e') scattering is presented. The single particle Green function is expanded in terms of the eigenfunctions of the nonhermitian optical potential. This allows one to…

This paper presents a full-spectrum Green function methodology (which is valid, in particular, at and around Wood-anomaly frequencies) for evaluation of scattering by periodic arrays of cylinders of arbitrary cross section-with application…

An efficient and compact approach to the inclusion of dissipative effects in Non-Equilibrium Green's Function (NEGF) simulations of electronic systems is introduced. The algorithm is based on two well known methods in the literature,…

Many boundary element integral equation kernels are based on the Green's functions of the Laplace and Helmholtz equations in three dimensions. These include, for example, the Laplace, Helmholtz, elasticity, Stokes, and Maxwell's equations.…

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that…

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 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…

Learning the Green's function using deep learning models enables to solve different classes of partial differential equations. A practical limitation of using deep learning for the Green's function is the repeated computationally expensive…

Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…

We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…

We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…

We review the recent developments of the loop-tree duality method, focussing our discussion on analysing the singular behaviour of the loop integrand of the dual representation of one-loop integrals and scattering amplitudes. We show that…

In this manuscript, we develop an efficient algorithm to evaluate the azimuthal Fourier components of the Green's function for the Helmholtz equation in cylindrical coordinates. A computationally efficient algorithm for this modal Green's…

Numerical utilities of the Contact Block Reduction (CBR) method in evaluating the retarded Green's function, are discussed for 3-D multi-band open systems that are represented by the atomic tight-binding (TB) and continuum k\cdotp (KP) band…

In the theory of inner and outer balayage of positive Radon measures on a locally compact space $X$ to arbitrary $A\subset X$ with respect to suitable, quite general function kernels, developed in a series of the author's recent papers, we…

We derive a nonlinear integral equation to calculate Root's solution of the Skorokhod embedding problem for atom-free target measures. We then use this to efficiently generate bounded time-space increments of Brownian motion and give a…

Quasiparticle Interference (QPI) imaging is a powerful tool for the study of the low energy electronic structure of quantum materials. However, the measurement of QPI by scanning tunneling microscopy (STM) is restricted to surfaces and is…

We propose a general procedure to study double integrals arising when considering wave propagation in periodic structures. This method, based on a complex deformation of the integration surface to bypass the integrands' singularities, is…