The single site Green s function and Krein s theorem

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Journal of Physics: Condensed Matter

OSTI ID:1143553

Wang, Yang ^[1]; Stocks, George Malcolm ^[2]; Faulkner, John Sam ^[3]

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1. Pittsburgh Supercomputing Center
2. ORNL
3. Florida Atlantic University, Boca Raton

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.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 1143553
• Journal Information: Journal of Physics: Condensed Matter, Vol. 26
• Country of Publication: United States
• Language: English