Related papers: Relativistic full-potential multiple scattering th…
The formal basis for fully relativistic Korringa-Kohn-Rostoker (KKR) or multiple scattering calculations for the electronic Green function in case of a general potential is discussed. Simple criteria are given to identify situations that…
Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of $N$ scatterers. Wave-functions are expanded in a spherical-wave basis on…
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…
We present a charge and self-energy self-consistent computational scheme for correlated systems based on the Korringa-Kohn-Rostoker (KKR) multiple scattering theory with the many-body effects described by the means of dynamical mean field…
For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an extensive discussion on numerical solutions of the related…
One major purpose of studying the single-site scattering problem is to obtain the scattering matrices and differential equation solutions indispensable to multiple scattering theory (MST) calculations. On the other hand, the single-site…
We present a new charge self-consistent scheme combining Density Functional and Dynamical Mean Field Theory, which uses Green's function of multiple scattering-type. In this implementation the many-body effects are incorporated into the…
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…
Dense plasmas occur in stars, giant planets and in inertial fusion experiments. Accurate modeling of the electronic structure of these plasmas allows for prediction of material properties that can in turn be used to simulate these…
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…
A relativistic Green's function approach to parity-violating quasielastic electron scattering is presented. The components of the hadron tensor are expressed in terms of the single particle Green's function, which is expanded in terms of…
We present the first full-potential method that solves the fully relativistic 4-component Dirac-Kohn-Sham equation for materials in the solid state within the framework of atom-centered Gaussian-type orbitals (GTOs). Our GTO-based method…
A relativistic Green's function approach to inclusive quasielastic charged-current neutrino-nucleus scattering is developed. The components of the hadron tensor are written in terms of the single-particle Green's function, which is expanded…
We present a new approach to real-space multiple-scattering theory for molecules and clusters, based on the two-potential (distorted-wave) Lippmann-Schwinger equation formalism. Our approach uses a recently developed form [D. L. Foulis,…
Nonperturbative polaron variational methods are applied, within the so-called particle or worldline representation of relativistic field theory, to study scattering in the context of the scalar Wick - Cutkosky model. Important features of…
Using a recently developed approach for solving the three dimensional Dirac equation with spherical symmetry, we obtain simple representations for the Green's function of the Dirac-Oscillator and Dirac-Coulomb problems. This is accomplished…
Relativistic mean field theory is formulated with the Green's function method in coordinate space to investigate the single-particle bound states and resonant states on the same footing. Taking the density of states for free particle as a…
The multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method is the scattering path matrix (SPM) that…
Based on Luttinger's formulation the complex optical conductivity tensor is calculated within the framework of the spin-polarized relativistic screened Korringa-Kohn-Rostoker method for layered systems by means of a contour integration…
Ab-initio crystal structure prediction depends on accurate calculation of the energies of competing structures. Many DFT codes are available that utilize different approaches to solve the Kohn-Sham equation. We evaluate the consistency of…