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].

scholarly journals Counterexamples in multimarginal optimal transport with Coulomb cost and spherically symmetric data

2016 ◽  
Vol 26 (06) ◽  
pp. 1025-1049 ◽  
Author(s):  
Maria Colombo ◽  
Federico Stra
Keyword(s):  
Density Functional Theory ◽  
Optimality Conditions ◽  
Density Functional ◽  
Optimal Transport ◽  
Transport Problem ◽  
Spherically Symmetric ◽  
Functional Theory ◽  
Transport Maps ◽  
Special Classes

We disprove a conjecture in Density Functional Theory, relative to multimarginal optimal transport maps with Coulomb cost. In the case of spherically symmetric data, which model for instance Lithium and Beryllium atoms, we show that some special maps, introduced by Seidl, Gori-Giorgi and Savin are not always optimal in the corresponding transport problem. We also provide examples of maps satisfying optimality conditions for special classes of data.

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.

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