Related papers: Generalized Kohn-Sham iteration on Banach spaces
In this paper we study Newton's method for solving generalized equations in Banach spaces. We show that under strong regularity of the generalized equation, the method is locally convergent to a solution with superlinear/quadratic rate. The…
We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…
We suggest an algorithm allowing to obtain some new integral-geometric formulae from the existing formulae of Crofton type. These new formulae are applied to get smooth versions of BKK theorem. The algorithm is based on the calculations in…
The motivation of this paper is the development of an optimisation method for solving optimisation problems appearing in Chebyshev rational and generalised rational approximation problems, where the approximations are constructed as ratios…
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…
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…
By employing polynomial-reduced KP integrability, combined with the string equation, this work establishes explicit relationships between the generalized Kontsevich model, the topological recursion of the spectral curve, and the geometry of…
After different variables and functions changes, the generalized dispersal problem, recalled in (1) below and considered in part I, see [14], leads us to invert a sum of linear operators in a suitable Banach space, see (2) below. The…
The main aim of this work is to give a general approach to the celebrated Kahane-Salem-Zygmund inequalities. We prove estimates for exponential Orlicz norms of averages $\sup_{1\le j \leq N} \big |\sum_{1 \leq i \leq K}\gamma_i(\cdot)…
The paper is devoted to a comprehensive second-order study of a remarkable class of convex extended-real-valued functions that is highly important in many aspects of nonlinear and variational analysis, specifically those related to…
Kohn-Sham inversion, that is, the finding of the exact Kohn-Sham potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven…
The purpose of this paper is to study an implicit scheme for a representation of nonexpansive mappings on a closed convex subset of a smooth and uniformly convex Banach space with respect to a left regular sequence of means defined on an…
We use the method of stochastic quantization in a topological field theory defined in an Euclidean space, assuming a Langevin equation with a memory kernel. We show that our procedure for the Abelian Chern-Simons theory converges regardless…
For a Hilbert space setting Chambolle and Pock introduced an attractive first-order algorithm which solves a convex optimization problem and its Fenchel dual simultaneously. We present a generalization of this algorithm to Banach spaces.…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
This paper addresses the study of novel constructions of variational analysis and generalized differentiation that are appropriate for characterizing robust stability properties of constrained set-valued mappings/multifunctions between…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
We introduce regularity notions for averaged nonexpansive operators. Combined with regularity notions of their fixed point sets, we obtain linear and strong convergence results for quasicyclic, cyclic, and random iterations. New convergence…
The question is addressed of when a Sobolev type space, built upon a general rearrangement-invariant norm, on an $n$-dimensional domain, is a Banach algebra under pointwise multiplication of functions. A sharp balance condition among the…
It is needed to solve generalized eigenvalue problems (GEP) in many applications, such as the numerical simulation of vibration analysis, quantum mechanics, electronic structure, etc. The subspace iteration is a kind of widely used…