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This paper proposes and examines a finite element method (FEM) for a Maxwell obstacle problem in electric shielding. The model is given by a coupled system comprising the Faraday equation and an evolutionary variational inequality (VI) of Ampère-Maxwell-type. Based on the leapfrog (Yee) time-stepping and the Nédélec edge elements, we set up a fully discrete FEM where the obstacle is discretized in such a way that no additional nonlinear solver is required for the computation of the discrete VI. While the L²-stability is achieved for the discrete solutions and the associated difference quotients, the scheme only guarantees the L¹-stability for the discrete magnetic curl field in the obstacle region. The lack of the global L²-stability for the magnetic curl field is justified by the low regularity issue in Maxwell obstacle problems and turns to be the main challenge in the convergence analysis. Our convergence proof consists of two main stages. First, exploiting the L¹-stability in the obstacle region, we derive a convergence result towards a weaker system involving smooth feasible test functions. In the second step, we recover the original system by enlarging the feasible test function set through a specific constraint preserving mollification process in the spirit of Ern and Guermond [Comput. Methods Appl. Math., 16 (2016), pp. 51-75]. This paper is closed by three-dimensional numerical results of the proposed FEM confirming the theoretical convergence result and, in particular, the Faraday shielding effect. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the energy minimization model arising in the ensemble Kohn--Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance of the energy functional and the existence of the minimizer of the ensemble Kohn--Sham model. We propose an adaptive twoparameter step size strategy and the corresponding preconditioned conjugate gradient methods to solve the energy minimization model. Under some mild but reasonable assumptions, we prove the global convergence for the gradients of the energy functional produced by our algorithms. Numerical experiments show that our algorithms are efficient, especially for large scale metallic systems. In particular, our algorithms produce convergent numerical approximations for some metallic systems, for which the traditional self-consistent field iterations fail to converge. [ABSTRACT FROM AUTHOR]

Saddle dynamics is a time continuous dynamics to efficiently compute the any-index saddle points and construct the solution landscape. In practice, the saddle dynamics needs to be discretized for numerical computations, while the corresponding numerical analyses are rarely studied in the literature, especially for the high-index cases. In this paper we propose the convergence analysis of discrete high-index saddle dynamics. To be specific, we prove the local linear convergence rates of numerical schemes of high-index saddle dynamics, which indicates that the local curvature in the neighborhood of the saddle point and the accuracy of computing the eigenfunctions are main factors that affect the convergence of discrete saddle dynamics. The proved results serve as compensations for the convergence analysis of high-index saddle dynamics and are substantiated by numerical experiments. [ABSTRACT FROM AUTHOR]