Localized orbitals and single-electron spectrum in self-interaction-corrected density-functional theory

1990 ◽  
Vol 42 (17) ◽  
pp. 10924-10932 ◽  
Author(s):  
Yasushi Ishii ◽  
Kiyoyuki Terakura
Keyword(s):  
Density Functional Theory ◽  
Electron Spectrum ◽  
Density Functional ◽  
Single Electron ◽  
Localized Orbitals ◽  
Functional Theory

scholarly journals The excess electron at polyethylene interfaces

2018 ◽  
Vol 20 (39) ◽  
pp. 25186-25194 ◽  
Author(s):  
Fernan Saiz ◽  
David Cubero ◽  
Nick Quirke
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Excess Electron ◽  
Single Electron ◽  
Functional Theory ◽  
Spatial Properties ◽  
Excess Electrons ◽  
First Time

This work investigates the energy and spatial properties of excess electrons in polyethylene in bulk phases and, for the first time, at amorphous vacuum interfaces using a pseudopotential single-electron method (Lanczos diagonalisation) and density functional theory (DFT).

scholarly journals Электронная и магнитная структура интеркалированных пленок графена

2018 ◽  
Vol 60 (6) ◽  
pp. 1202
Author(s):  
С.М. Дунаевский ◽  
Е.Ю. Лобанова ◽  
Е.К. Михайленко ◽  
И.И. Пронин
Keyword(s):  
Density Functional Theory ◽  
Electron Spectrum ◽  
Density Functional ◽  
Valence Electron ◽  
Magnetic Moments ◽  
Dirac Cone ◽  
Energy Position ◽  
Functional Theory ◽  
Graphene Layers ◽  
Cobalt Nickel

AbstractAb initio calculations of the electron spectrum of the graphene–cobalt–nickel system were performed in the slope of the spin density functional theory (SDFT). Dispersion curves E _σ n (k) are presented; they were used to determine partial and total densities of valence electron states, and also magnetic moments of all atoms in the supercell. Energy position of the “Dirac cone” defined by p _ z states in graphene is shown to depend only slightly on the number of Co layers intercalated into the gap between the cobalt and graphene layers.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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