Related papers: Convergence of the regularized Kohn-Sham iteration…
The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions witha Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown toconverge to the correct ground-state density.
We study a generalization of Moreau-Yosida regularization that is adapted to the geometry of Banach spaces where the dual space is uniformly convex with modulus of convexity of power type. Important properties for regularized convex…
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It is further employed in density-potential inversion schemes…
A detailed account of the Kohn-Sham algorithm from quantum chemistry, formulated rigorously in the very general setting of convex analysis on Banach spaces, is given here. Starting from a Levy-Lieb-type functional, its convex and lower…
Recent work has established Moreau-Yosida regularization as a mathematical tool to achieve rigorous functional differentiability in density-functional theory. In this article, we extend this tool to paramagnetic current-density-functional…
For a quantum-mechanical many-electron system, given a density, the Zhao-Morrison-Parr method allows to compute the effective potential that yields precisely that density. In this work, we demonstrate how this and similar inversion…
Moreau-Yosida regularization is introduced into the framework of exact DFT. Moreau-Yosida regularization is a lossless operation on lower semicontinuous proper convex functions over separable Hilbert spaces, and when applied to the…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
The universal density functional $F$ of density-functional theory is a complicated and ill-behaved function of the density-in particular, $F$ is not differentiable, making many formal manipulations more complicated. Whilst $F$ has been well…
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities…
Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…
A bivariate perspective on Kohn-Sham density functional theory is proposed, treating potential and density as simultaneous independent variables, and used to make fruitful connection between Lieb's rigorous foundational framework and…
In many applications, one deals with nonsmooth functions, e.g., in nonsmooth dynamical systems, nonsmooth mechanics, or nonsmooth optimization. In order to establish theoretical results, it is often beneficial to regularize the nonsmooth…
A sufficiently damped iteration of the Kohn-Sham equations with the exact functional is proven to always converge to the true ground-state density, regardless of the initial density or the strength of electron correlation, for finite…
The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…
Although the \emph{residual method}, or \emph{constrained regularization}, is frequently used in applications, a detailed study of its properties is still missing. This sharply contrasts the progress of the theory of Tikhonov…
In this article, we examine the theorem of Mattila establishing rectifiability for regular sets in the setting of strictly convex, finite-dimensional Banach spaces.
Learning methods in Banach spaces are often formulated as regularization problems which minimize the sum of a data fidelity term in a Banach norm and a regularization term in another Banach norm. Due to the infinite dimensional nature of…
We extend some recent results on the Hausdorff convergence of level-sets for total variation regularized linear inverse problems. Dimensions higher than two and measurements in Banach spaces are considered. We investigate the relation…
Consider a nonlinear ill-posed operator equation $F(u)=y$ where $F$ is defined on a Banach space $X$. In general, for solving this equation numerically, a finite dimensional approximation of $X$ and an approximation of $F$ are required.…