Search results for "Linear"
showing 10 items of 7165 documents
Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis
2010
In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSC…
An improved immersed boundary method for curvilinear grids
2009
Abstract In the present paper we propose an extension of the direct-forcing immersed boundary technique, recently developed and employed by Verzicco and co-authors [Fadlun EA, Verzicco R, Orlandi P, Mohd-Yusof J. Combined immersed-boundary finite-difference methods for three-dimensional complex flow simulations. J Comput Phys 2000;161:35–60; Verzicco R, Fatica M, Iaccarino G, Moin P, Khalighi B. Large eddy simulation of a road vehicle with drag-reduction devices. AIAA J 2002;40(12):2447–55; Cristallo A, Verzicco R. Combined immersed boundary/large-eddy-simulations of incompressible three-dimensional complex flows. Flow Turbul Combust 2006;77(1–4):3–26.] and successively improved by Balaras …
Three-dimensional numerical simulations on wind- and tide-induced currents: The case of Augusta Harbour (Italy)
2014
The hydrodynamic circulation in the coastal area of the Augusta Bay (Italy), located in the eastern part of Sicily, is analysed. Due to the heavy contamination generated by the several chemical and petrochemical industries active in the zone, the harbour was declared a Contaminated Site of National Interest. To mitigate the risks connected with the industrial activities located near the harbour, it is important to analyse the hydrodynamic circulation in the coastal area. To perform such analysis, a parallel 3D numerical model is used to solve the Reynolds-averaged momentum and mass balance, employing the k-e turbulence model for the Reynolds stresses. The numerical model is parallelized usi…
Definition of a Model-Based Detector of Curvilinear Regions
2007
This paper describes a new approach for detection of curvilinear regions. These features detection can be useful for any matching based algorithm such as stereoscopic vision. Our detector is based on curvilinear structure model, defined observing the real world. Then, we propose a multi-scale search algorithm of curvilinear regions and we report some preliminary results.
Bifurcations of cuspidal loops
1997
A cuspidal loop for a planar vector field X consists of a homoclinic orbit through a singular point p, at which X has a nilpotent cusp. This is the simplest non-elementary singular cycle (or graphic) in the sense that its singularities are not elementary (i.e. hyperbolic or semihyperbolic). Cuspidal loops appear persistently in three-parameter families of planar vector fields. The bifurcation diagrams of unfoldings of cuspidal loops are studied here under mild genericity hypotheses: the singular point p is of Bogdanov - Takens type and the derivative of the first return map along the orbit is different from 1. An analytic and geometric method based on the blowing up for unfoldings is propos…
Response properties with explicitly correlated coupled-cluster methods using a Slater-type correlation factor and cusp conditions
2009
The recently proposed extension of the explicitly correlated coupled-cluster ansatz using cusp conditions [A. Kohn, J. Chem. Phys. 130, 104104 (2009)] is tested for suitability in the calculation of response properties. For this purpose, static and dynamic electrical properties up to ESHG hyperpolarizabilities as well as optical rotations have been computed within the CCSD(F12) model. It is shown that effectively converged correlation contributions can reliably be obtained using augmented quadruple zeta basis sets already. The ansatz is optionally equipped with an extension capable of reducing the one-electron basis set error. A further simplification of the method specific Lagrangian aimed…
Differential geometric LARS via cyclic coordinate descent method
2012
We address the problem of how to compute the coefficient path implicitly defined by the differential geometric LARS (dgLARS) method in a high-dimensional setting. Although the geometrical theory developed to define the dgLARS method does not need of the definition of a penalty function, we show that it is possible to develop a cyclic coordinate descent algorithm to compute the solution curve in a high-dimensional setting. Simulation studies show that the proposed algorithm is significantly faster than the prediction-corrector algorithm originally developed to compute the dgLARS solution curve.
Fast-multivariate optimization of chiral separations in capillary electrophoresis: Anticipative strategies
2014
Abstract The design of experiments (DOE) is a good option for rationally limiting the number of experiments required to achieve the enantioresolution (Rs) of a chiral compound in capillary electrophoresis. In some cases, the modeled Rs after DOE analysis can be unsatisfactory, maybe because the range of the explored factors (DOE domain) was not the adequate. In these cases, anticipative strategies can be an alternative to the repetition of the process (e.g. a new DOE), to save time and money. In this work, multiple linear regression (MLR)-steepest ascent and a new anticipative strategy based on a multiple response-partial least squares model (called PLS2-prediction) are examined as post-DOE…
Can the response to Omalizumab be influenced by treatment duration? A real-life study
2017
Objective It is unknown whether Omalizumab effectiveness changes over the course of time. Our retrospective real-life study tried to analyze whether Omalizumab response may be influenced by treatment duration. Methods 340 severe asthmatics treated with Omalizumab for different periods of time were recruited. They were subdivided into 4 groups according to the Omalizumab treatment length: 60 months. Omalizumab treatment results (FEV1, exacerbations, ACT, SABA use, asthma control levels, medications used e and ICS doses) were compared. Results ACT, exacerbations, GINA control levels, ICS doses and SABA use were similar in all groups with different Omalizumab treatment durations. Using a linea…
Embryonic stem cell differentiation studied by FT-IR spectroscopy
2007
We propose, here, an FT-IR method to monitor the spontaneous differentiation of murine embryonic stem (ES) cells in their early development. Principal component analysis and subsequent linear discriminant analysis enabled us to segregate stem cell spectra into separate clusters corresponding to different differentiation times - and to identify the most significant spectral changes during differentiation. Between days 4 to 7 of differentiation, these spectral changes in the protein amide I band (1700-1600 cm(-1)) and in the nucleic acid absorption region (1050-850 cm(-1)) indicated that mRNA translation was taking place and that specific proteins were produced, reflecting the appearance of a…