Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, led to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in $O(n\log n)$ complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D $n\times n\times n$ Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D ``density fitting`` scheme. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excited states, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is related to the recent attempts to develop a tensor-based Hartree-Fock numerical scheme for finite lattice-structured systems, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a $L\times L\times L$ lattice manifests the linear in $L$ computational work, $O(L)$, instead of the usual $O(L^3 \log L)$ scaling by the Ewald-type approaches

Statistical Computing on Non-Linear Spaces for Computational Anatomy

International audienceComputational anatomy is an emerging discipline that aims at analyzing and modeling the individual anatomy of organs and their biological variability across a population. However, understanding and modeling the shape of organs is made difficult by the absence of physical models for comparing different subjects, the complexity of shapes, and the high number of degrees of freedom implied. Moreover, the geometric nature of the anatomical features usually extracted raises the need for statistics on objects like curves, surfaces and deformations that do not belong to standard Euclidean spaces. We explain in this chapter how the Riemannian structure can provide a powerful framework to build generic statistical computing tools. We show that few computational tools derive for each Riemannian metric can be used in practice as the basic atoms to build more complex generic algorithms such as interpolation, filtering and anisotropic diffusion on fields of geometric features. This computational framework is illustrated with the analysis of the shape of the scoliotic spine and the modeling of the brain variability from sulcal lines where the results suggest new anatomical findings