scholarly journals Optimal transport with Coulomb cost and the semiclassical limit of density functional theory

2017 ◽  
Vol 4 ◽  
pp. 909-934 ◽  
Author(s):  
Ugo Bindini ◽  
Luigi De Pascale
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optimal Transport ◽  
Semiclassical Limit ◽  
Functional Theory

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 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].

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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