Search results for "Function"
showing 10 items of 14432 documents
Ab Initio Study of BiFeO3: Thermodynamic Stability Conditions
2015
BiFeO3 is investigated intensively, mainly as a multiferroic material. In this paper, the state-of-the-art ab initio hybrid functional approach with atomic basis sets was employed for a study of the stability range of BiFeO3 with respect to its decomposition into binary oxides and elementary metals, as a function of temperature and oxygen partial pressure. The calculated atomic and electronic structure of BiFeO3 was compared with previous LDA+U calculations using plane-wave basis sets. Based on performed calculations, the phase diagram was constructed, which allows us to predict the stability region of stoichiometric BiFeO3.
The electronic spectrum of pyrrole
1999
The electronic spectrum of pyrrole has been investigated by performing calculations using a hierarchy of coupled-cluster models consisting of CCS, CC2, CCSD, and CC3. Basis-set effects have been investigated by carrying out calculations using correlation-consistent basis sets augmented with functions especially designed for the description of Rydberg states. Oscillator strengths, excited state dipole moments, and second moments of the electronic charge distributions have been used to characterize the electronic transitions and final states. Structures and vibrational frequencies have been calculated for a few selected states, and the importance of distinguishing between vertical and adiabat…
An adaptive-PCA algorithm for reflectance estimation from color images
2008
This paper deals with the problem of spectral reflectance estimation from color camera outputs. Because the reconstruction of such functions is an inverse problem, stabilizing the reconstruction process is highly desirable. One way to do this is to decompose reflectance function on a basis functions like PCA. The present work proposes an algorithm making PCA adaptive in reflectance estimation from a color camera output. We propose to adapt the PCA basis derivation by selecting, for each sample, the more relevant elements from the training set elements. The adaptivity criterion is achieved by a likelihood measurement. Finally, the spectral reflectance estimation results are evaluated with th…
Q-Chem 2.0: a high-performanceab initio electronic structure program package
2000
ABSTRACT: Q-Chem 2.0 is a new release of an electronic structure programpackage, capable of performing first principles calculations on the ground andexcited states of molecules using both density functional theory and wavefunction-based methods. A review of the technical features contained withinQ-Chem 2.0 is presented. This article contains brief descriptive discussions of thekey physical features of all new algorithms and theoretical models, together withsample calculations that illustrate their performance. c 2000 John Wiley S electronic structure; density functional theory;computer program; computational chemistry Introduction A reader glancing casually at this article mightsuspect on t…
Reflectance-based surface saliency
2017
In this paper, we propose an original methodology allowing the computation of the saliency maps for high dimensional RTI data (Reflectance Transformation Imaging). Unlike most of the classical methods, our approach aims at devising an intrinsic visual saliency of the surface, independent of the sensor (image) and the geometry of the scene (light-object-camera). From RTI data, we use the DMD (Discrete Modal Decomposition) technique for the angular reflectance reconstruction, which we extend by a new transformation on the modal basis enabling a rotation-invariant representation of reconstructed reflectances. This orientation-invariance of the resulting reflectance shapes fosters a robust esti…
On Information Processing in the Cat’s Visual Cortex
1986
We assume that the visual system serves for orientation in space, recognition of objects and the interpretation of scenes and scene sequences. This task breaks up into a series of partially interdependent subproblems which are solved by some 13–15 usually retinotopically organized areas. So far it has not been possible to correlate functions and areas unequivocally. One reason for this could be the inadequacy of the questions posed as a basis for experiments. However, we think it more likely that correlating a function with an area is, as a rule, inadmissible since the degree of the coupling in the whole system does not permit a simple divsion. Rather the type and degree of coupling determi…
Forecasting basketball players' performance using sparse functional data*
2019
Statistics and analytic methods are becoming increasingly important in basketball. In particular, predicting players’ performance using past observations is a considerable challenge. The purpose of this study is to forecast the future behavior of basketball players. The available data are sparse functional data, which are very common in sports. So far, however, no forecasting method designed for sparse functional data has been used in sports. A methodology based on two methods to handle sparse and irregular data, together with the analogous method and functional archetypoid analysis is proposed. Results in comparison with traditional methods show that our approach is competitive and additio…
Analysis of a Fast Reserve Unit Behaviour with Additional Modular Synthetic Inertia Control
2021
The paper presents the results of a theoretical study on the behaviour of a battery storage system operated as a Fast Reserve Unit and equipped with additional synthetic inertia control. The Fast Reserve Unit is assumed connected to the transmission system of Sicily, operated as an isolated grid in order to show more clearly the effect of the Fast Reserve Unit intervention during a power imbalance. The unit is controlled also to provide synthetic inertia with a conventional control scheme and with a new scheme proposed by the authors and named “Modular Synthetic Inertia”. The latter has been conceived for offering a modular response as a function of the Rate of Change of Frequency, to avoid…
Practical Issues on Energy-Growth Nexus Data and Variable Selection With Bayesian Analysis
2018
Abstract Given that the energy-growth nexus (EGN) is short of a complete theoretical base, the production function used therein is typically complemented with numerous variables that characterize an economy. Researchers are often puzzled not only with the selection of variables per se, but also with the variable sources and the various data handlings which become apparent and available only after years of experience in this research field. Thus, this chapter is divided into two distinctive parts: The first part contains an overview of the available data sources for the EGN as well as a succinct selection of advice on data handlings, transformations, and interpretations that could come handy…
Bayesian Inference for the Exponential Power Function Parameters
2008
This paper addresses the problem of obtaining the marginal posterior distributions, via Gibbs Sampler, for the parameters of the well-known generalized error distribution called Exponential Power Function (E.P.F.). This density represents a family of unimodal symmetric distributions with shapes varying from leptokurtic to platikurtic.