ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe-Salpeter equation) and Dynmical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials.

Abstract. A number of new local and parallel discretization and adaptive finite element algorithms are proposed and analyzed in this paper for elliptic boundary value problems. These algorithms are motivated by the observation that, for a solution to some elliptic problems, low frequency components can be approximated well by a relatively coarse grid and high frequency components can be computed on a fine grid by some local and parallel procedure. The theoretical tools for analyzing these methods are some local a priori and a posteriori estimates that are also obtained in this paper for finite element solutions on general shape-regular grids. Some numerical experiments are also presented to support the theory.

Abstract. A two-grid discretization scheme is proposed for solving eigenvalue problems, including both partial differential equations and integral equations. With this new scheme, the solution of an eigenvalue problem on a fine grid is reduced to the solution of an eigenvalue problem on a much coarser grid, and the solution of a linear algebraic system on the fine grid and the resulting solution still maintains an asymptotically optimal accuracy.

In this paper, an adaptive finite element method for elliptic eigenvalue problems is studied. Both uniform convergence and optimal complexity of the adaptive finite element eigenvalue approximation are proved. The analysis is based on a certain relationship between the finite element eigenvalue approximation and the associated finite element boundary value approximation which is also established in the paper. Mathematics Subject Classification (2000)

We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of densityfunctional perturbation theory (DFPT). We consider five generalized-gradient approximation (GGA) functionals (PBE, PBEsol, WC, AM05, and HTBS) as well as the local density approximation (LDA) functional. We investigate a wide variety of materials including a semiconductor (silicon), a metal (copper), and various insulators (SiO2 α-quartz and stishovite, ZrSiO4 zircon, and MgO periclase). For the structural properties, we find that PBEsol and WC are the closest to the experiments and AM05 performs only slightly worse. All three functionals actually improve over LDA and PBE in contrast with HTBS, which is shown to fail dramatically for α-quartz. For the vibrational and thermodynamical properties, LDA performs surprisingly very good. In the majority of the test cases, it outperforms PBE significantly and also the WC, PBEsol and AM05 functionals though by a smaller margin (and to the detriment of structural parameters). On the other hand, HTBS performs also poorly for vibrational quantities. For the dielectric properties, none of the functionals can be put forward. They all (i) fail to reproduce the electronic dielectric constant due to the well-known band gap problem and (ii) tend to overestimate the oscillator strengths (and hence the static dielectric constant).

We prove a spectral perturbation theorem for rank-one updated matrices of special structure. Two applications of the result are given to illustrate the usefulness of the theorem. One is for the spectrum of the Google matrix and the other is for the algebraic simplicity of the maximal eigenvalue of a positive matrix.

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Based on two-grid discretizations, some local and parallel finite element algorithms for the Stokes problem are proposed and analyzed in this paper. These algorithms are motivated by the observation that for a solution to the Stokes problem, low frequency components can be approximated well by a relatively coarse grid and high frequency components can be computed on a fine grid by some local and parallel procedure. One technical tool for the analysis is some local a priori estimates that are also obtained in this paper for the finite element solutions on general shape-regular grids.Y.