10,686 research outputs found
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 complexity using
the rank-structured approximation of basis functions, electron densities and
convolution integral operators all represented on 3D
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 lattice manifests the linear in computational work, ,
instead of the usual scaling by the Ewald-type approaches
Euclidean distance geometry and applications
Euclidean distance geometry is the study of Euclidean geometry based on the
concept of distance. This is useful in several applications where the input
data consists of an incomplete set of distances, and the output is a set of
points in Euclidean space that realizes the given distances. We survey some of
the theory of Euclidean distance geometry and some of the most important
applications: molecular conformation, localization of sensor networks and
statics.Comment: 64 pages, 21 figure
Mining Heterogeneous Multivariate Time-Series for Learning Meaningful Patterns: Application to Home Health Telecare
For the last years, time-series mining has become a challenging issue for
researchers. An important application lies in most monitoring purposes, which
require analyzing large sets of time-series for learning usual patterns. Any
deviation from this learned profile is then considered as an unexpected
situation. Moreover, complex applications may involve the temporal study of
several heterogeneous parameters. In that paper, we propose a method for mining
heterogeneous multivariate time-series for learning meaningful patterns. The
proposed approach allows for mixed time-series -- containing both pattern and
non-pattern data -- such as for imprecise matches, outliers, stretching and
global translating of patterns instances in time. We present the early results
of our approach in the context of monitoring the health status of a person at
home. The purpose is to build a behavioral profile of a person by analyzing the
time variations of several quantitative or qualitative parameters recorded
through a provision of sensors installed in the home
On the optimality of shape and data representation in the spectral domain
A proof of the optimality of the eigenfunctions of the Laplace-Beltrami
operator (LBO) in representing smooth functions on surfaces is provided and
adapted to the field of applied shape and data analysis. It is based on the
Courant-Fischer min-max principle adapted to our case. % The theorem we present
supports the new trend in geometry processing of treating geometric structures
by using their projection onto the leading eigenfunctions of the decomposition
of the LBO. Utilisation of this result can be used for constructing numerically
efficient algorithms to process shapes in their spectrum. We review a couple of
applications as possible practical usage cases of the proposed optimality
criteria. % We refer to a scale invariant metric, which is also invariant to
bending of the manifold. This novel pseudo-metric allows constructing an LBO by
which a scale invariant eigenspace on the surface is defined. We demonstrate
the efficiency of an intermediate metric, defined as an interpolation between
the scale invariant and the regular one, in representing geometric structures
while capturing both coarse and fine details. Next, we review a numerical
acceleration technique for classical scaling, a member of a family of
flattening methods known as multidimensional scaling (MDS). There, the
optimality is exploited to efficiently approximate all geodesic distances
between pairs of points on a given surface, and thereby match and compare
between almost isometric surfaces. Finally, we revisit the classical principal
component analysis (PCA) definition by coupling its variational form with a
Dirichlet energy on the data manifold. By pairing the PCA with the LBO we can
handle cases that go beyond the scope defined by the observation set that is
handled by regular PCA
Krylov implicit integration factor discontinuous Galerkin methods on sparse grids for high dimensional reaction-diffusion equations
Computational costs of numerically solving multidimensional partial
differential equations (PDEs) increase significantly when the spatial
dimensions of the PDEs are high, due to large number of spatial grid points.
For multidimensional reaction-diffusion equations, stiffness of the system
provides additional challenges for achieving efficient numerical simulations.
In this paper, we propose a class of Krylov implicit integration factor (IIF)
discontinuous Galerkin (DG) methods on sparse grids to solve reaction-diffusion
equations on high spatial dimensions. The key ingredient of spatial DG
discretization is the multiwavelet bases on nested sparse grids, which can
significantly reduce the numbers of degrees of freedom. To deal with the
stiffness of the DG spatial operator in discretizing reaction-diffusion
equations, we apply the efficient IIF time discretization methods, which are a
class of exponential integrators. Krylov subspace approximations are used to
evaluate the large size matrix exponentials resulting from IIF schemes for
solving PDEs on high spatial dimensions. Stability and error analysis for the
semi-discrete scheme are performed. Numerical examples of both scalar equations
and systems in two and three spatial dimensions are provided to demonstrate the
accuracy and efficiency of the methods. The stiffness of the reaction-diffusion
equations is resolved well and large time step size computations are obtained
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