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

Enabling High-Dimensional Hierarchical Uncertainty Quantification by ANOVA and Tensor-Train Decomposition

Hierarchical uncertainty quantification can reduce the computational cost of stochastic circuit simulation by employing spectral methods at different levels. This paper presents an efficient framework to simulate hierarchically some challenging stochastic circuits/systems that include high-dimensional subsystems. Due to the high parameter dimensionality, it is challenging to both extract surrogate models at the low level of the design hierarchy and to handle them in the high-level simulation. In this paper, we develop an efficient ANOVA-based stochastic circuit/MEMS simulator to extract efficiently the surrogate models at the low level. In order to avoid the curse of dimensionality, we employ tensor-train decomposition at the high level to construct the basis functions and Gauss quadrature points. As a demonstration, we verify our algorithm on a stochastic oscillator with four MEMS capacitors and 184 random parameters. This challenging example is simulated efficiently by our simulator at the cost of only 10 minutes in MATLAB on a regular personal computer.Comment: 14 pages (IEEE double column), 11 figure, accepted by IEEE Trans CAD of Integrated Circuits and System

Fast Isogeometric Boundary Element Method based on Independent Field Approximation

An isogeometric boundary element method for problems in elasticity is presented, which is based on an independent approximation for the geometry, traction and displacement field. This enables a flexible choice of refinement strategies, permits an efficient evaluation of geometry related information, a mixed collocation scheme which deals with discontinuous tractions along non-smooth boundaries and a significant reduction of the right hand side of the system of equations for common boundary conditions. All these benefits are achieved without any loss of accuracy compared to conventional isogeometric formulations. The system matrices are approximated by means of hierarchical matrices to reduce the computational complexity for large scale analysis. For the required geometrical bisection of the domain, a strategy for the evaluation of bounding boxes containing the supports of NURBS basis functions is presented. The versatility and accuracy of the proposed methodology is demonstrated by convergence studies showing optimal rates and real world examples in two and three dimensions.Comment: 32 pages, 27 figure

A literature survey of low-rank tensor approximation techniques

During the last years, low-rank tensor approximation has been established as a new tool in scientific computing to address large-scale linear and multilinear algebra problems, which would be intractable by classical techniques. This survey attempts to give a literature overview of current developments in this area, with an emphasis on function-related tensors

Fast cubature of high dimensional biharmonic potential based on Approximate Approximations

We derive new formulas for the high dimensional biharmonic potential acting on Gaussians or Gaussians times special polynomials. These formulas can be used to construct accurate cubature formulas of an arbitrary high order which are fast and effective also in very high dimensions. Numerical tests show that the formulas are accurate and provide the predicted approximation rate (O(h^8)) up to the dimension 10^7