1,720,993 research outputs found
Fully Nonlocal Exchange-Correlation Functionals from the Strong-coupling limit of Density Functional Theory
Get PDFGori Giorgi, P. [Promotor]Seidl, M.W.J. [Copromotor
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 text
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
The adiabatic strictly-correlated-electrons functional : kernel and exact properties
Get PDFWe investigate a number of formal properties of the adiabatic strictly-correlated electrons (SCE) functional,
relevant for time-dependent potentials and for kernels in linear response time-dependent density functional
theory. Among the former, we focus on the compliance to constraints of exact many-body theories, such
as the generalised translational invariance and the zero-force theorem. Within the latter, we derive
an analytical expression for the adiabatic SCE Hartree exchange–correlation kernel in one dimensional
systems, and we compute it numerically for a variety of model densities. We analyse the non-local
features of this kernel, particularly the ones that are relevant in tackling problems where kernels derived
from local or semi-local functionals are known to fail.peerReviewe
- …
