title: The single-site Green's function and Krein's theorem.
abstract: An important step in electronic structure calculations using multiple-scattering theory is obtaining the density of states for the central site from the Green's function for that site. We have found that the Krein's spectral displacement function for the central site contributes significantly to the understanding of these calculations. We argue that these insights can lead to improvements in the robustness of MST electronic structure codes without negatively impacting their performance.
authors.affiliation: Pittsburgh Supercomputing Center, Carnegie Mellon University, Pittsburgh, PA 15213, USA.
authors.forename: Yang
authors.initials: Y
authors.lastname: Wang
authors.forename: G Malcolm
authors.initials: GM
authors.lastname: Stocks
authors.forename: J S
authors.initials: JS
authors.lastname: Faulkner
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004574:Electromagnetic Fields; D004579:Electron Transport; D004583:Electrons; D008956:Models, Chemical