Related papers: Density-potential inversion from Moreau-Yosida reg…
This paper considers optimal control of fractional parabolic PDEs with both state and control constraints. The key challenge is how to handle the state constraints. Similarly, to the elliptic case, in this paper, we establish several new…
The mapping, exact or approximate, of a many-body problem onto an effective single-body problem is one of the most widely used conceptual and computational tools of physics. Here, we propose and investigate the inverse map of effective…
The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron hamiltonian, this same operator…
We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces and apply it to the inversion of the density-activity relation for inhomogeneous systems. This provides a rigorous framework to prove…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
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…
Most of the density-to-potential inversion methods developed over the years follow a general algorithm $ v_{xc}^{i+1}(\textbf{r}) = v_{xc}^{i}(\textbf{r}) + \Delta v_{xc}(\textbf{r})$, where $\Delta v_{xc}(\textbf{r}) = \frac{\delta…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of screening density, which is naturally constrained by the…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Recently the authors have studied a state and control constrained optimal control problem with fractional elliptic PDE as constraints. The goal of this paper is to continue that program forward and introduce an algorithm to solve such…
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…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
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…
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…
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…
The inverse Kohn-Sham (KS) problem seeks a local effective potential whose noninteracting ground state reproduces a prescribed electron density. Existing inversion formulations are often expressed in disparate languages, including reduced…
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…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…