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Title: The single site Green s function and Krein s theorem

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.
 [1] ;  [2] ;  [3]
  1. Pittsburgh Supercomputing Center
  2. ORNL
  3. Florida Atlantic University, Boca Raton
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physics: Condensed Matter; Journal Volume: 26
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States