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The geometrically averaged density of states calculated from the local Green's function as a measure of localization

โœ Scribed by R. Wortis; Yun Song; W.A. Atkinson


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
130 KB
Volume
403
Category
Article
ISSN
0921-4526

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Analyzing Pt chemical shifts calculated
โœ Jochen Autschbach; Shaohui Zheng ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 412 KB

Pt chemical shifts were calculated from two-component relativistic density functional theory (DFT). The shielding tensors were analyzed by using a recently developed method to decompose the spin-orbit DFT results into contributions from spin-free localized orbitals (here: natural localized molecular