Search results for "Matrix"
showing 10 items of 3205 documents
Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals
2021
In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-extended optimization, guarantees convergence of the optimization, but it involves the full Hessian and is therefore computationally expensive. Coupling the second-order procedure with the Cholesky decomposition leads to a significant reduction in the computational cost, reduced memory requirements, and an improved parallel performance. As a result, CASSCF calculations of larger molecular systems become possible as a routine task. The performance …
Stability of radial symmetry for a Monge-Ampère overdetermined problem
2008
Recently the symmetry of solutions to overdetermined problems has been established for the class of Hessian operators, including the Monge-Ampère operator. In this paper we prove that the radial symmetry of the domain and of the solution to an overdetermined Dirichlet problem for the Monge-Ampère equation is stable under suitable perturbations of the data. © 2008 Fondazione Annali di Matematica Pura ed Applicata and Springer-Verlag.
AMYR 2: A new version of a computer program for pair potential calculation of molecular associations
1998
AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom-atom potential. The interaction energy is evaluated through a 1R expansion. The electrostatic energy is calculated through either the one-centre-per atom or the three-centres-per atom model by Hunter and Sanders. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. The new version allows for the stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues. Although using low-gradient thresholds optimization procedures to avoid many stat…
Electron-density critical points analysis and catastrophe theory to forecast structure instability in periodic solids
2018
The critical points analysis of electron density,i.e. ρ(x), fromab initiocalculations is used in combination with the catastrophe theory to show a correlation between ρ(x) topology and the appearance of instability that may lead to transformations of crystal structures, as a function of pressure/temperature. In particular, this study focuses on the evolution of coalescing non-degenerate critical points,i.e. such that ∇ρ(xc) = 0 and λ1, λ2, λ3≠ 0 [λ being the eigenvalues of the Hessian of ρ(x) atxc], towards degenerate critical points,i.e. ∇ρ(xc) = 0 and at least one λ equal to zero. The catastrophe theory formalism provides a mathematical tool to model ρ(x) in the neighbourhood ofxcand allo…
Interactive simulation of one-dimensional flexible parts
2006
Computer simulations play an ever growing role for the development of automotive products. Assembly simulation, as well as many other processes, are used systematically even before the first physical prototype of a vehicle is built in order to check whether particular components can be assembled easily or whether another part is in the way. Usually, this kind of simulation is limited to rigid bodies. However, a vehicle contains a multitude of flexible parts of various types: cables, hoses, carpets, seat surfaces, insulations, weatherstrips... Since most of the problems using these simulations concern one-dimensional components and since an intuitive tool for cable routing is still needed, w…
On the Symmetry of Solutions to a k-Hessian Type Equation
2013
Abstract In this note we prove that if u is a negative solution to a nonlinear elliptic equation involving a Hessian operator, and u is zero on the boundary of a ball, then u is radially symmetric and increasing along the radii.
AUTOMATIC DETECTION OF SMALL SPHERICAL LESIONS USING MULTISCALE APPROACH IN 3D MEDICAL IMAGES
2013
International audience; Automated detection of small, low level shapes such as circular/spherical objects in images is a challenging computer vision problem. For many applications, especially microbleed detection in Alzheimer's disease, an automatic pre-screening scheme is required to identify potential seeds with high sensitivity and reasonable specificity. A new method is proposed to detect spherical objects in 3D medical images within the multi-scale Laplacian of Gaussian framework. The major contributions are (1) breaking down 3D sphere detection into 1D line profile detection along each coordinate dimension, (2) identifying center of structures by normalizing the line response profile …
Comparison results for Hessian equations via symmetrization
2007
where the λ’s are the eigenvalues of the Hessian matrix D2u of u and Sk is the kth elementary symmetric function. For example, for k = 1, S1(Du) = 1u, while, for k = n, Sn(D 2u) = detD2u. Equations involving these operators, and some more general equations of the form F(λ1, . . . , λn) = f in , (1.2) have been widely studied by many authors, who restrict their considerations to convenient cones of solutions with respect to which the operator in (1.2) is elliptic. Following [25] we define the cone 0k of ellipticity for (1.1) to be the connected component containing the positive cone 0 = {λ ∈ R : λi > 0 ∀i = 1, . . . , n} of the set where Sk is positive. Thus 0k is an open, convex, symmetric…
Non-quadratic improved Hessian PDF reweighting and application to CMS dijet measurements at 5.02 TeV
2019
Hessian PDF reweighting, or "profiling", has become a widely used way to study the impact of a new data set on parton distribution functions (PDFs) with Hessian error sets. The available implementations of this method have resorted to a perfectly quadratic approximation of the initial $\chi^2$ function before inclusion of the new data. We demonstrate how one can take into account the first non-quadratic components of the original fit in the reweighting, provided that the necessary information is available. We then apply this method to the CMS measurement of dijet pseudorapidity spectra in proton-proton (pp) and proton-lead (pPb) collisions at 5.02 TeV. The measured pp dijet spectra disagree…
A Sequential Quadratic Programming Method for Volatility Estimation in Option Pricing
2006
Our goal is to identify the volatility function in Dupire's equation from given option prices. Following an optimal control approach in a Lagrangian framework, we propose a globalized sequential quadratic programming (SQP) algorithm with a modified Hessian - to ensure that every SQP step is a descent direction - and implement a line search strategy. In each level of the SQP method a linear-quadratic optimal control problem with box constraints is solved by a primal-dual active set strategy. This guarantees L^1 constraints for the volatility, in particular assuring its positivity. The proposed algorithm is founded on a thorough first- and second-order optimality analysis. We prove the existe…