scholarly journals Intracule densities in the strong-interaction limit of density functional theory

2008 ◽  
Vol 10 (23) ◽  
pp. 3440 ◽  
Author(s):  
Paola Gori-Giorgi ◽  
Michael Seidl ◽  
Andreas Savin
Keyword(s):  
Density Functional Theory ◽  
Strong Interaction ◽  
Density Functional ◽  
Functional Theory

scholarly journals Large CO2 uptake on a monolayer of CaO

2017 ◽  
Vol 5 (5) ◽  
pp. 2110-2114 ◽  
Author(s):  
G. R. Berdiyorov ◽  
M. Neek-Amal ◽  
I. A. Hussein ◽  
M. E. Madjet ◽  
F. M. Peeters
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Strong Interaction ◽  
Density Functional ◽  
Gas Adsorption ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Co2 Uptake ◽  
Uptake Capacity ◽  
Functional Theory

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity and is highly selective towards CO2 against other major greenhouse gases.

Density Functional Theory Study of Lithium Atom Adsorbing in the Interior and Exterior of a Series of Carbon Nanotubes

2014 ◽  
Vol 1053 ◽  
pp. 150-156 ◽  
Author(s):  
Yan Hong Yuan ◽  
Jun Wei Yang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Strong Interaction ◽  
Density Functional ◽  
Lithium Atom ◽  
Small Diameter ◽  
Density Functional Theory Study ◽  
Mulliken Population ◽  
Functional Theory

Density functional theory has been applied to study of adsorption of lithium atom in the interior and exterior of a series of carbon nanotubes. It is found that lithium atom can steadily adsorb in the interior and exterior of carbon nanotube. Lithium atom adsorbs at the center and near the sidewall for interior of carbon nanotube, but lithium atom only adsorbs near the sidewall for exterior of carbon nanotube. The interior of small diameter carbon nanotube is more favorable than larger ones for lithium atom adsorbing. This is because the lithium atom almost locates at the center of small diameter carbon nanotube, leading to strong interaction. Moreover, we also investigate the lithium atom of adsorption distance, Mulliken population and the system of the redistribution of electron density.

scholarly journals Duality theory for multi-marginal optimal transport with repulsive costs in metric spaces

2019 ◽  
Vol 25 ◽  
pp. 62 ◽  
Author(s):  
Augusto Gerolin ◽  
Anna Kausamo ◽  
Tapio Rajala
Keyword(s):  
Density Functional Theory ◽  
Strong Interaction ◽  
Duality Theory ◽  
Density Functional ◽  
Metric Spaces ◽  
Optimal Transport ◽  
Transport Problem ◽  
Cost Functions ◽  
Functional Theory

In this paper we extend the duality theory of the multi-marginal optimal transport problem for cost functions depending on a decreasing function of the distance (not necessarily bounded). This class of cost functions appears in the context of SCE Density Functional Theory introduced in Strong-interaction limit of density-functional theory by Seidl [Phys. Rev. A 60 (1999) 4387].

Theoretical Study on Adsorption and Doping of Pd Atom on Graphene

2014 ◽  
Vol 893 ◽  
pp. 15-18
Author(s):  
Liang Qiao ◽  
Xiao Ying Hu ◽  
Dong Mei Bi ◽  
Li Jun Zhao
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Of States ◽  
Strong Interaction ◽  
Density Functional ◽  
Theoretical Study ◽  
Charge Redistribution ◽  
Bridge Site ◽  
Mulliken Population ◽  
Functional Theory

The adsorption and doping of Pd atom on graphene have been investigated using density-functional theory. The structure, binding energy, Mulliken population, and density of states of Pd-graphene systems are calculated. For the adsorbed graphene, the bridge site is the most favorable adsorption site. The adsorbed and doped Pd atom can stay stably on graphene by donating their charges to graphene, resulting in the charge redistribution of graphene. After the Pd functionalization, the hybridization of states of Pd and C atoms can be observed, indicating strong interaction between them.

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