Related papers: Generalized Kohn-Sham iteration on Banach spaces

We present a generalization of the Radon-Riesz property to sequences of continuous functions with values in uniformly convex and uniformly smooth Banach spaces.

Let $X$ be a real Banach space with a normalized duality mapping uniformly norm-to-weak$^\star$ continuous on bounded sets or a reflexive Banach space which admits a weakly continuous duality mapping $J_{\Phi}$ with gauge $\phi$. Let $f$ be…

Achieving efficient and accurate simulation of the radiative transfer has long been a research challenge. Here we introduce the general synthetic iterative scheme as an easy-to-implement approach to address this issue. First, a macroscopic…

We present an \textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $\gamma$ and the…

Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…

We consider nonlinear inverse problems described by operator equations in Banach spaces. Assuming conditional stability of the inverse problem, that is, assuming that stability holds on a closed, convex subset of the domain of the operator,…

We consider the problem of minimizing a sum of several convex non-smooth functions. We introduce a new algorithm called the selective linearization method, which iteratively linearizes all but one of the functions and employs simple…

We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…

We consider the problem of supervised learning with convex loss functions and propose a new form of iterative regularization based on the subgradient method. Unlike other regularization approaches, in iterative regularization no constraint…

An interesting fundamental problem in density-functional theory of electronic structure of matter is to construct the exact Kohn-Sham (KS) potential for a given density. The exact potential can then be used to assess the accuracy of…

We present an extension of reverse engineered Kohn-Sham potentials from a density matrix renormalization group calculation towards the construction of a density functional theory functional via deep learning. Instead of applying machine…

Using a simplified one-dimensional model of a diatomic molecule, the associated interacting density and corresponding Kohn-Sham potential have been obtained analytically for all fractional molecule occupancies $N$ between 0 and 2. For the…

A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density…

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance computational schemes that rely on…

In the smooth case, we prove quasi-flasqueness for the sheaves of all subelliptic multipliers as well as at each of the steps of the Kohn algorithm on a pseudoconvex domain in $\C^n.$ We use techniques by Jean-Claude Tougeron to show that…

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…

In an uncoupled linear lattice system, the Kapchinskij-Vladimirskij (KV) distribution, formulated on the basis of the single-particle Courant-Snyder (CS) invariants, has served as a fundamental theoretical basis for the analyses of the…

We consider the nonstationary iterated Tikhonov regularization in Banach spaces which defines the iterates via minimization problems with uniformly convex penalty term. The penalty term is allowed to be non-smooth to include $L^1$ and total…

We show that the minimization problem of any non-convex and non-lower semi-continuous function on a compact convex subset of a locally convex real topological vector space can be studied via an associated convex and lower semi-continuous…