skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
 [1];  [2];  [3]
  1. Pittsburgh Supercomputing Center
  2. ORNL
  3. Florida Atlantic University, Boca Raton
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1143553
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physics: Condensed Matter
Additional Journal Information:
Journal Volume: 26
Country of Publication:
United States
Language:
English

Citation Formats

Wang, Yang, Stocks, George Malcolm, and Faulkner, John Sam. The single site Green s function and Krein s theorem. United States: N. p., 2014. Web.
Wang, Yang, Stocks, George Malcolm, & Faulkner, John Sam. The single site Green s function and Krein s theorem. United States.
Wang, Yang, Stocks, George Malcolm, and Faulkner, John Sam. Wed . "The single site Green s function and Krein s theorem". United States.
@article{osti_1143553,
title = {The single site Green s function and Krein s theorem},
author = {Wang, Yang and Stocks, George Malcolm and Faulkner, John Sam},
abstractNote = {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.},
doi = {},
journal = {Journal of Physics: Condensed Matter},
number = ,
volume = 26,
place = {United States},
year = {2014},
month = {1}
}