Search results for "Linear Algebra."

Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

2013

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach o…

Totally dressed SDCI calculations: An application to HF and F2

1995

A previously proposed procedure including the linked and unlinked contributions due to Triple and Quadruple excitations into a size-consistent SDCI-like model has been applied to HF and F2 single-bond systems. The procedure is a non-iterative approximation to the more general total dressing model, which is based on the intermediate Hamiltonians theory. Three basis sets have been employed: the correlation consistent cc-pVTZ basis, a similar one including 3d1f polarization functions, and another including one set of g polarization functions. Excellent agreement with experiment and high-quality calculations is obtained for both equilibrium distances and spectroscopic constants. The possibiliti…

Dynamic Gaussian Graphical Models for Modelling Genomic Networks

2014

After sequencing the entire DNA for various organisms, the challenge has become understanding the functional interrelatedness of the genome. Only by understanding the pathways for various complex diseases can we begin to make sense of any type of treatment. Unfortunately, decyphering the genomic network structure is an enormous task. Even with a small number of genes the number of possible networks is very large. This problem becomes even more difficult, when we consider dynamical networks. We consider the problem of estimating a sparse dynamic Gaussian graphical model with \(L_1\) penalized maximum likelihood of structured precision matrix. The structure can consist of specific time dynami…

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…

Beyond Clicks and Beeps: In Pursuit of an Effective Sound Design Methodology

2007

Designing effective non-speech audio elements for a user-interface is a challenging task due to the complex nature of sounds and the changing contexts of non-visual interfaces. In this paper we present a design method, which is intended to take into account the complexity of audio design as well as the existing audio environment and the functional context of use. Central to this method is a rich use scenario, presented in the form of a radio play, which is used as a basis for the work of design panels. A previous version of the design method is analysed and specific practical issues are identified. Solutions to these issues are presented in the form of a modified version of the method. In 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…

Grid methods and Hilbert space basis for simulations of quantum dynamics

1999

We discuss spatial grid methods adapted to the structure of Hilbert spaces, used to simulate quantum mechanical systems. We review the construction of Finite Basis Representation (FBR) and the Discrete Variable Representation (DVR). A mixed representation (pseudo-spectral method) is constructed through a quadrature relation linking both bases.

A correction method for dynamic analysis of linear systems

2004

Abstract This paper proposes an analytical method to improve the accuracy of the dynamic response of classically damped linear systems, as given by a standard truncated modal analysis. Upon computing the first m undamped modes of a n-degree-of-freedom system, two sets of equations in the Rn nodal space are built, which are uncoupled and govern the contribution to the response of the m computed modes and the remaining (n−m) unknown modes, respectively. The first set is solved in the Rm modal space by using the m available modes; the second set is solved in a reduced R(n−m) nodal space, without computing additional modes. Specifically, it is shown that the particular solution of the second se…

Inflammatory and Infectious Basis of Atherosclerosis

2002

A New Framework for the Extraction of Contour Lines in Scanned Topographic Maps

2010

3D simulations requested in various applications had led to the development of fast and accurate terrain topography measurement techniques. In this paper, we are presenting a novel framework dedicated to the semiautomatic processing of scanned maps, extracting the contour lines vectors and building a digital elevation model on their basis, fulfilled by a number of stages discussed in detail throughout the work. Despite the good results obtained on a large amount of scanned maps, a completely automatic map processing technique is unrealistic and remains an open problem.