ABINIT: First-principles approach to material and nanosystem properties

in Computer Physics Communications (2009), 180

ABINIT allows one to study, from first-principles, systems made of lectrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and many ... [more ▼]

ABINIT allows one to study, from first-principles, systems made of lectrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and many-Body Perturbation Theory. beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. The present paper provides an exhustive account of the capabilities of ABINIT. It should be helpful to scienttists that are not familirized with ABINIT, as well as to already regular users. First, we give a broad overview of ABINIT, including the list of the capabilities and how to access them. Then, we present in more details the recent, advance, developments of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABINIT tutorials. [less ▲]

First principle study of nanodiamond optical and electronic properties

in Computer Physics Communications (2005), 169(1-3), 14-1919

Nanometer sized diamond has been found in meteorites, proto-planetary nebulae and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of ... [more ▼]

Nanometer sized diamond has been found in meteorites, proto-planetary nebulae and interstellar dusts, as well as in residues of detonation and in diamond films. Remarkably, the size distribution of diamond nanoparticles appears to be peaked around 2-5 nm, and to be largely independent of preparation conditions. Using ab-initio calculations, we have shown that in this size range nanodiamond has a fullerene-like surface and, unlike silicon and germanium, exhibits very weak quantum confinement effects. We called these carbon nanoparticles bucky-diamonds: their atomic structure, predicted by simulations, is consistent with many experimental findings. In addition, we carried out calculations of the stability of nanodiamond, which provided a unifying explanation of its size distribution in extra-terrestrial samples, and in ultra-nano crystalline diamond (UNCD) films. [All rights reserved Elsevier] [less ▲]