Related papers: Generalized Kohn-Sham iteration on Banach spaces
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
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…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
In this paper, we establish a suitable version of the Hahn-Banach theorem within the framework of Colombeau spaces, a class of spaces used to model generalized functions. Our approach addresses the case where maps are defined…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
An efficient mixed deterministic/sparse-stochastic plane-wave approach is developed for bandstructure calculations of large supercell periodic generalized-Kohn-Sham density functional theory, for any hybrid-exchange density functional. The…
We present here a new method for approximating functions defined on superreflexive Banach spaces by differentiable functions with $\alpha$-H\"older derivatives (for some $0<\alpha\leq 1$). The smooth approximation is given by means of an…
In [Dai et al, Multi. Model. Simul., 2020], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu, et al,…
This article delves into the study of the theory of regularized learning in Banach spaces for linear-functional data. It encompasses discussions on representer theorems, pseudo-approximation theorems, and convergence theorems. Regularized…
In this paper, two generalized algorithms for solving the variational inequality problem in Banach spaces are proposed. Then the strong convergence of the sequences generated by these algorithms will be proved under the suitable conditions.…
In this paper, we explain a new Iterative Method-Fixed Point and develop its convergence theory for finding approximate solutions of nonlinear equations in the setting of Banach spaces. First, we discuss the convergence analysis of our…
Non-convex optimization plays a key role in a growing number of machine learning applications. This motivates the identification of specialized structure that enables sharper theoretical analysis. One such identified structure is…
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…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
The new global version of the Cauchy-Kovalevskaia theorem presented here is a strengthening and extension of the regularity of similar global solutions obtained earlier by the author. Recently the space-time foam differential algebras of…
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are…