412 research outputs found
Fully Nonlocal Exchange-Correlation Functionals from the Strong-coupling limit of Density Functional Theory
No full textGori Giorgi, P. [Promotor]Seidl, M.W.J. [Copromotor
Analytic static structure factors and pair-correlation functions for the unpolarized homogeneous electron gas
No full textWe propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the three-dimensional unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts, (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris, and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals
Model static structure factors and pair-correlation functions for the unpolarized homogeneous electron gas
No full textAIP conference proceedings series (V. Van Doren, C. Van Alsenoy, and P. Geerlings, Editors
Optimal-transport formulation of electronic density-functional theory
No full textThe most challenging scenario for Kohn-Sham density functional theory, that is when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well established field of mathematics and economics. In practice, we show that solving the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N − 1 times the density ρ into itself, with cost function given by the Coulomb repulsion. We use this link to put the strong- interaction limit of density functional theory on firm grounds and to discuss the potential practical aspects of this reformulation
Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas
No full textEpidemiological features and prognostic parameters of multiple primary melanomas in CDKN2A-mutations patients
No full textThe occurrence of multiple primary melanomas(MPM) is quite rare with an estimated incidence ranging from 0.2% to 8.6%(Buljan M et al.2010). However, the risk of developing a primary melanoma is increased in patients with a history of a previous melanoma compared with the general population (De Giorgi et al.,2012). Between 6 and 14% of MPM cases occur in individuals with a family history of disease (Ang CG et al.1998), suggesting a genetic component in the pathogenesis of MPM. Germline mutations in the CDKN2A gene have been widely reported as the most common cause of inherited susceptibility to melanoma (Palmieri G et al., 2009). In the literature,CDKN2A germline mutations have been identified in less than 2% of single primary melanoma cases, 8 to 12% of sporadic MPM cases and 47% of MPM patients with familial melanoma (De Giorgi V et al.,2014;Puig S et al.,2005). This article is protected by copyrigh
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