Related papers: Accurate evaluation of the interstitial KKR-Green …
The determination of ultra-long-range molecular potential curves has been reformulated using the Coulomb Greens function to give a solution in terms of the roots of an analytical determinantal equation. For a system consisting of one…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
Nowadays, methods for analyzing light transmission through subwavelength structures are typically based on the mode expansion with Fourier series. However, these methods require sophisticated techniques and the solutions are in $k$-space,…
Wannier interpolation is a powerful tool for performing Brillouin zone integrals over dense grids of $\mathbf{k}$ points, which are essential to evaluate such quantities as the intrinsic anomalous Hall conductivity or Boltzmann transport…
A method is presented for the analytical evaluation of the singular and near-singular integrals arising in the Boundary Element Method solution of the Helmholtz equation. An error analysis is presented for the numerical evaluation of such…
In this paper, we characterize the logarithmic singularities arising in the method of moments from the Green's function in integrals over the test domain, and we use two approaches for designing geometrically symmetric quadrature rules to…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…
Consider a Urysohn integral equation $x - \mathcal{K} (x) = f$, where $f$ and the integral operator $\mathcal{K}$ with kernel of the type of Green's function are given. In the computation of approximate solutions of the given integral…
We investigate the relationship between the analytical properties of the Green's function and $\mathbb{Z}_2$ topological insulators, focusing on three-dimensional inversion-symmetric systems. We show that the diagonal zeros of the Green's…
The Bayesian reconstruction entropy is considered an alternative to the Shannon-Jaynes entropy, as it does not exhibit the asymptotic flatness characteristic of the Shannon-Jaynes entropy and obeys the scale invariance. It is commonly…
In this paper we study the scalar Green function in the Kerr spacetime using WKB methods. The Green function can be expressed by Fourier-transforming to its frequency-domain counterpart, and with the help of complex analysis it can be…
This paper introduces a new method for solving quadratic programs using primal-dual interior-point methods. Instead of handling complementarity as an explicit equation in the Karush-Kuhn-Tucker (KKT) conditions, we ensure that…
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
This paper introduces a novel boundary integral equation (BIE) method for the numerical solution of problems of planewave scattering by periodic line arrays of two-dimensional penetrable obstacles. Our approach is built upon a direct BIE…
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the…
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studies, such as exploration of reaction pathways of adsorbents…
We present one-dimensional KKR method with the aim to elucidate its linear features, particularly important in optimizing the numerical algorithms in energy bands computations. The conventional KKR equations based on the multiple scattering…
Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic…
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…