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See detailRecent developments in the ABINIT software package
Gonze, X.; Jollet, F.; Araujo, F. Abreu et al

in Computer Physics Communications (2016), 205

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See detailGetDDM: an Open Framework for Testing Optimized Schwarz Methods for Time-Harmonic Wave Problems
Thierry, Bertrand; Vion, Alexandre; Tournier, Simon et al

in Computer Physics Communications (2016), 203

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See detailSOSpin, a C++ library for Yukawa decomposition in SO(2N) models
Da Silva Simoes, Catarina ULg; Cardoso, Nuno; Emmanuel-Costa, David et al

in Computer Physics Communications (2015)

We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under SO(2N) in terms of an SU(N) basis. We make use of the oscillator ... [more ▼]

We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under SO(2N) in terms of an SU(N) basis. We make use of the oscillator expansion formalism, where the SO(2N) spinor representations are expressed in terms of creation and annihilation operators of a Grassmann algebra acting on a vacuum state. These noncommutative operators and their products are simulated in SOSpin through the implementation of doubly-linked-list data structures. These data structures were determinant to achieve a higher performance in the simplification of large products of creation and annihilation operators. We illustrate the use of our library with complete examples of how to decompose Yukawa terms invariant under SO(2N) in terms of SU(N) degrees of freedom for N=2 and 5. We further demonstrate, with an example for SO(4), that higher dimensional field-operator terms can also be processed with our library. Finally, we describe the functions available in SOSpin that are made to simplify the writing of spinors and their interactions specifically for SO(10) models. [less ▲]

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See detailHandheld modern computer brings new features to portable X-ray fluorescence coating thickness measurement device
Carapelle, Alain ULg; Defise, Jean-Marc ULg; Strivay, David ULg et al

in Computer Physics Communications (2011), 182(6), 1304-1306

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See detailABINIT: First-principles approach to material and nanosystem properties
Gonze, X.; Amadon, B.; Anglade, P.-M. et al

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 ▲]

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See detailSharing electronic structure and crystallographic data with ETSF_IO
Caliste, D.; Pouillon, Y.; Verstraete, Matthieu ULg et al

in Computer Physics Communications (2008)

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See detailFirst principle study of nanodiamond optical and electronic properties
Raty, Jean-Yves ULg; Galli, G.

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 ▲]

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See detailNumerical computation of one-photon mazer resonances for arbitrary field modes
Bastin, Thierry ULg; Solano, E.

in Computer Physics Communications (2000), 124

We present a novel approach for solving numerically one-dimensional scattering problems and apply it for computing the emission probability of an ultracold atom interacting with an arbitrary field mode of ... [more ▼]

We present a novel approach for solving numerically one-dimensional scattering problems and apply it for computing the emission probability of an ultracold atom interacting with an arbitrary field mode of a high-Q cavity. Our method is efficient, stable and succeeds when other numerical integration methods fail. It also replaces and improves advantageously the WKB approximation. The cases of sinusoidal, sech2 and Gaussian field modes are studied and compared. Divergences with previous works, where WKB was used, are found. [less ▲]

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