Related papers: Differentiable but exact formulation of density-fu…
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…
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…
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…
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…
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…
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…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
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 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…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
In this paper density functionals for Coulomb systems subjected to electric and magnetic fields are developed. The density functionals depend on the particle density, $\rho$, and paramagnetic current density, $j^p$. This approach is…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…