Related papers: Accurate evaluation of the interstitial KKR-Green …
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We present a framework to characterize Mott insulating phases within the interacting one-body picture, focusing on the Hubbard diamond chain featuring both Hubbard interactions and spin-orbit coupling simulated within cellular dynamical…
This paper deals with the estimation of the modes of an univariate mixture when the number of components is known and when the component density are well separated. We propose an algorithm based on the minimization of the "kp" criterion we…
The well-known Cornell quark-antiquark potential in momentum space contains singularities both in its one-gluon-exchange (OGE) and linear confining parts, which prevents a direct use of the convenient Nystr\"om method to solve the…
We propose a novel preconditioned inexact primal-dual interior point method for constrained convex quadratic programming problems. The algorithm we describe invokes the preconditioned conjugate gradient method on a new reduced Schur…
We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…
Analytic continuation is a critical step in quantum many-body computations, connecting imaginary-time or Matsubara Green's functions with real-frequency spectral functions, which can be directly compared to experimental results. However,…
We propose a new, simple model-independent method to extract information of near-threshold resonances, such as complex energies and residues. The method is based on the observation that the Green's function and the T-matrix can be…
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…
We introduce a Rigid-Body Fluctuating Immersed Boundary (RB-FIB) method to perform large-scale Brownian dynamics simulations of suspensions of rigid particles in fully confined domains, without any need to explicitly construct Green's…
Consider a linear operator equation $x - Kx = f$, where $f$ is given and $K$ is a Fredholm integral operator with a Green's function type kernel defined on $C[0, 1]$. For $r \geq 0$, we employ the interpolatory projection at $2r + 1$…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
We are concerned with improving the diagnostic potential of the K lines and edges of elements with low cosmic abundances that are observed in the X-ray spectra of supernova remnants, galaxy clusters and accreting black holes and neutron…
Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time…
We explore the possibility of using a double-tip STM to probe the single electron Green function of a sample surface, and describe a few important applications: (1) Probing constant energy surfaces in $\k$-space by ballistic transport; (2)…
In a previous paper we have shown how, for bosonic fields, the generating functional in both relativistic quantum field theory and thermal field theory can be evaluated by use of a standard quantum mechanical path integral. In this paper we…
An eigenfunction expansion method involving hypergeometric functions is used to solve the partial differential equation governing the transport of radiation in an X-ray pulsar accretion column containing a radiative shock. The procedure…
We briefly review a subtraction scheme for computing radiative corrections to QCD jet cross sections that can be defined at any order in perturbation theory. Hereafter we discuss the computational methods used to evaluate analytically and…
Infrared subtraction algorithms beyond next-to-leading order necessitate the analysis of multiple infrared limits of scattering amplitudes, where several particles sequentially become soft or collinear. In this contribution, we report on…
A Brillouin-Wigner perturbation theory is developed for open electromagnetic systems which are characterised by discrete resonant states with complex eigenenergies. Since these states are exponentially growing at large distances, a modified…