Search results for "APPROXIMATION"

Matemātika

1997

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

2011

The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance of benzenedithiol and benzenediamine is one-fifth that predicted by standard density functional theory (DFT), in very good agreement with experiments. In contrast, the widely studied benzenedithiolate structure is found to have a significantly higher conductance due to the unsaturated sulfur bonds. These findings suggest that more complex gold-thiolate structures where the thiolate anchors are chemic…

Coupled theoretical and experimental studies for the radiation hardening of silica-based optical fibers

2014

International audience; We applied theoretical and experimental spectroscopy tools to ad hoc silica-based "canonical" samples to characterize the influence of several dopants and of some drawing process parameters on their radiation sensitivities. We present in this paper, the recent advances and results occurring from our coupled approach. On the experimental side, we studied the doping influence on the response of optical fibers and showed that changing the drawing parameters has a negligible influence on the fiber response in the case of specialty fibers. We focus mainly on the ${rm SiE}^prime$ defect that is observed through Electron Paramagnetic Resonance (EPR) measurements in all cano…

Levels of self-consistency in the GW approximation

2009

We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further propose a partially self-consistent $GW$ scheme in which we keep the correlation part of the self-energy fixed within the self-consistency cycle. This approximation is compared to the fully self-consistent $GW$ results and to the $G W_0$ and the $G_0W_0$ approximations. Total energies, ionization potentials and two-electron removal energies obtained with our partially self-consistent $GW$ approximation are in excellent agreement with fully self-consistent $…

Anisotropic Navier Kirchhoff problems with convection and Laplacian dependence

2022

We consider the Navier problem-Delta(2)(k,p)u(x)=f(x,u(x), del u(x), Delta u(x)) in Omega, u vertical bar(partial derivative Omega) =Delta u vertical bar(partial derivative Omega) = 0,driven by the sign-changing (degenerate) Kirchhoff type p(x)-biharmonic operator, and involving a (del u, Delta u)-dependent nonlinearity f. We prove the existence of solutions, in weak sense, defining an appropriate Nemitsky map for the nonlinearity. Then, the Brouwer fixed point theorem assessed for a Galerkin basis of the Banach space W-2,W-p(x)(Omega)boolean AND W-0(1,p(x))(Omega) leads to the existence result. The case of nondegenerate Kirchhoff type p(x)-biharmonic operator is also considered with respec…

A comparative study of the atomic and electronic structure of F centers in ferroelectric KNbO3: Ab initio and semi-empirical calculations

1998

Abstract The linear muffin-tin-orbital method combined with density functional theory (in a local density approximation) and the semi-empirical method of the intermediate neglect of the differential overlap (INDO) based on the Hartree-Fock formalism are used for the supercell study of the F centers (O vacancy with two electrons) in cubic and orthorhombic ferroelectric KNbO3 crystals. The two electrons are found to be considerably delocalized even in the ground state of the defect. Their wave functions extend over the two Nb atoms closest to the O vacancy and over other nearby atoms. Thus, the F center in KNbO3 resembles much more electron defects in the partly covalent SiO2 crystal (the so-…

The microscopic theory of diffusion-controlled defect aggregation

1998

Abstract The kinetics of diffusion-controlled aggregation of primary Frenkel defects ( F and H centers) in irradiated CaF 2 crystals is theoretically studied. Microscopic theory is based on the discrete-lattice formalism for the single defect densities (concentrations) and the coupled joint densities of similar and dissimilar defects treated in terms of the Kirkwood superposition approximation. Conditions and dynamics of the efficient F center aggregation during crystal heating after irradiation are analyzed.

Approximation Algorithms for Multicoloring Planar Graphs and Powers of Square and Triangular Meshes

2006

A multicoloring of a weighted graph G is an assignment of sets of colors to the vertices of G so that two adjacent vertices receive two disjoint sets of colors. A multicoloring problem on G is to find a multicoloring of G. In particular, we are interested in a minimum multicoloring that uses the least total number of colors. The main focus of this work is to obtain upper bounds on the weighted chromatic number of some classes of graphs in terms of the weighted clique number. We first propose an 11/6-approximation algorithm for multicoloring any weighted planar graph. We then study the multicoloring problem on powers of square and triangular meshes. Among other results, we show that the infi…

Using the dglars Package to Estimate a Sparse Generalized Linear Model

2015

dglars is a publicly available R package that implements the method proposed in Augugliaro et al. (J. R. Statist. Soc. B 75(3), 471-498, 2013) developed to study the sparse structure of a generalized linear model (GLM). This method, called dgLARS, is based on a differential geometrical extension of the least angle regression method. The core of the dglars package consists of two algorithms implemented in Fortran 90 to efficiently compute the solution curve. dglars is a publicly available R package that implements the method proposed in Augugliaro et al. (J. R. Statist. Soc. B 75(3), 471-498, 2013) developed to study the sparse structure of a generalized linear model (GLM). This method, call…

Weierstraß’s Approximation Theorem (1885) and his 1886 lecture course revisited

2015

The paper provides new insight into the origins of Weierstras’s 1886 lecture course on the foundations of function theory and of the mimeographed lecture notes connected to this course which were published by the author in German in 1988. A short overview of the content of the lecture course is given; the central role that Weierstras’s famous approximation theorem of 1885 played in it is emphasized. The paper uses archival material recently discovered at the Institut Mittag-Leffler in Djursholm.