1.
J Phys Condens Matter
; 26(27): 274208, 2014 Jul 09.
Artigo
em Inglês
| MEDLINE
| ID: mdl-24934202
RESUMO
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.
Assuntos
Algoritmos , Campos Eletromagnéticos , Modelos Químicos , Simulação por Computador , Transporte de Elétrons , Elétrons
2.
Ala J Med Sci
; 25(1): 47-53, 1988 Jan.
Artigo
em Inglês
| MEDLINE
| ID: mdl-3344926