Related papers: Generalized Kohn-Sham iteration on Banach spaces
Calculations in Kohn-Sham density functional theory crucially rely on high-quality approximations for the exchange-correlation (xc) functional. Standard local and semi-local approximations fail to predict the ionization potential (IP) and…
We consider the thin layer quantization with use of only the most elementary notions of differential geometry. We consider this method in higher dimensions and get an explicit formula for quantum potential. For codimension 1 surfaces the…
In this paper we propose an extension of the iteratively regularized Gauss--Newton method to the Banach space setting by defining the iterates via convex optimization problems. We consider some a posteriori stopping rules to terminate the…
We propose a new stochastic algorithm (generalized simulated annealing) for computationally finding the global minimum of a given (not necessarily convex) energy/cost function defined in a continuous D-dimensional space. This algorithm…
In this paper, we mainly study one class of mixed-integer nonlinear programming problems (MINLPs) with vector conic constraint in Banach spaces. Duality theory of convex vector optimization problems applied to this class of MINLPs is deeply…
Kohn-Sham (KS) formalism of Density Functional Theory is modified to include the systems with strong non-dynamic electron correlation. Unlike in extended KS and broken symmetry unrestricted KS formalisms, cases of both singlet-triplet and…
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
We prove a generalized implicit function theorem for Banach spaces, without the usual assumption that the subspaces involved being complemented. Then we apply it to the problem of parametrization of fibers of differentiable maps, the Lie…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
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…
In this paper we consider the iteratively regularized Gauss-Newton method, where regularization is achieved by Ivanov regularization, i.e., by imposing a priori constraints on the solution. We propose an a posteriori choice of the…
We introduce a family of Banach spaces of measures, each containing the set of measures with density of bounded variation. These spaces are suitable for the study of weighted transfer operators of piecewise-smooth maps of the interval where…
This paper introduces a new class of algorithms for solving large-scale linear inverse problems based on new flexible and inexact Golub-Kahan factorizations. The proposed methods iteratively compute regularized solutions by approximating a…
This paper ist concerned with recent progress in the context of coorbit space theory. Based on a square integrable group representation, the coorbit theory provides new families of associated smoothness spaces, where the smoothness of a…
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It is further employed in density-potential inversion schemes…
We consider the application of the generalized Convolution Quadrature (gCQ) to approximate the solution of an important class of sectorial problems. The gCQ is a generalization of Lubich's Convolution Quadrature (CQ) that allows for…
In this paper, we study the existence of solutions for generalized vector quasi-equilibrium problems. Firstly, we prove that in the case of Banach spaces, the assumptions of continuity over correspondences can be weakened. The theoretical…
In this chapter we first review the Levy-Lieb functional, which gives the lowest kinetic and interaction energy that can be reached with all possible quantum states having a given density. We discuss two possible convex generalizations of…
We introduce and investigate an iterative scheme for approximating common fixed point of a family of Bregman relatively-nonexpansive mappings in real reflexive Banach spaces. We prove strong convergence theorem of the sequence generated by…