Related papers: Perspective on Moreau-Yosida Regularization in Den…
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…
The Kohn-Sham iteration of generalized density-functional theory on Banach spaces with Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density. This result…
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.
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…
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…
We proposed in Ref. [arXiv:1812.09285v2] a way to improve energy density functionals in the density functional theory based on the combination of the inverse Kohn-Sham method and the density functional perturbation theory. In this…
Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the…
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
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…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
The functional renormalization group method is used to take into account the vacuum polarization around localized bound states generated by external potential. The application to Atomic Physics leads to improved Hartree-Fock and Kohn-Sham…
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…