Related papers: Generalized Kohn-Sham iteration on Banach spaces
The Smith reduction is a basic tool when analyzing integer matrices up to equivalence, and the Kannan-Bachem (KB) algorithm is the first polynomial algorithm computing such a reduction. Using this algorithm in complicated situations where…
The article deals with the generalized Newton--Kantorovich method for solving operator equations with nondifferentiable operators in Banach spaces. The convergence theorem is proved by means of majorant scalar equations.
In this work, standard methods of the mixed thin-shell foramlism are refined using the framework of Colombeau's theory of generalized functions. To this end, systematic use is made of smooth generalized functions, in particular…
The purpose of this article is to present the construction and basic properties of the general Bochner integral. The approach presented here is based on the ideas from the book The Bochner Integral by J. Mikusinski where the integral is…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
State-space smoothing has found many applications in science and engineering. Under linear and Gaussian assumptions, smoothed estimates can be obtained using efficient recursions, for example Rauch-Tung-Striebel and Mayne-Fraser algorithms.…
Numerous scientific and engineering applications require numerically solving systems of equations. Classically solving a general set of polynomial equations requires iterative solvers, while linear equations may be solved either by direct…
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…
We introduce a class of analytic sheaves in a Banach space X, that we call cohesive sheaves. Cohesion is meant to generalize the notion of coherence from finite dimensional analysis. Accordingly, we prove the analog of Cartan's Theorems A…
In this paper, considering a real Banach sequence lattice Y instead of a Lebesgue sequence space $l_p$ we generalize p-convexity of a linear operator $T:E\to X$, where E is a Banach space and X is a Banach lattice. Then we prove that basic…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
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…
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…
Generalization of Lyapunov convexity theorem is proved for vector measure with values in Banach spaces with unconditional bases, which are q-concave for some $q<\infty.$
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
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…
In this paper, we prove some theorems related to properties of generalized symmetric hybrid mappings in Banach spaces. Using Banach limits, we prove a fixed point theorem for symmetric generalized hybrid mappings in Banach spaces. Moreover,…