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- Boris N. Khoromskij, Venera Khoromskaia
- SIAM J. Scientific Computing
- 2009

In this paper, we describe and analyze a novel tensor approximation method for discretized multidimensional functions and operators in R d , based on the idea of multigrid acceleration. The approach stands on successive reiterations of the orthogonal Tucker tensor approximation on a sequence of nested refined grids. On the one hand, it provides a good… (More)

We present a tensor-structured method to calculate the Møller-Plesset (MP2) correction to the Hartree-Fock energy with reduced computational consumptions. The approach originates from the 3D grid-based low-rank factorization of the two-electron integrals performed by the purely algebraic optimization. The computational scheme benefits from fast multilinear… (More)

- Boris N. Khoromskij, Venera Khoromskaia, Heinz-Jürgen Flad
- SIAM J. Scientific Computing
- 2011

In this paper, we describe a novel method for robust and accurate iterative solution of the self-consistent Hartree-Fock equation in R 3 based on the idea of tensor-structured computation of the electron density and the nonlinear Hartree and (nonlocal) exchange operators at all steps of the iterative process. We apply the self-consistent field (SCF)… (More)

- Boris N. Khoromskij, Venera Khoromskaia, Sambasiva Rao Chinnamsetty, Heinz-Jürgen Flad
- J. Comput. Physics
- 2009

- Venera Khoromskaia, Boris N. Khoromskij, Reinhold Schneider
- SIAM J. Scientific Computing
- 2013

Tensor-structured factorized calculation of two-electron integrals in a general basis Abstract In this paper, the problem of efficient grid-based computation of the two-electron integrals (TEI) in a general basis is considered. We introduce the novel multiple ten-sor factorizations of the TEI unfolding matrix which decrease the computational demands for the… (More)

- Venera Khoromskaia, D. Andrae, Boris N. Khoromskij
- Computer Physics Communications
- 2012

The present paper contributes to the construction of a " black-box " 3D solver for the Hartree-Fock equation by the grid-based tensor-structured methods. It focuses on the calculation of the Galerkin matrices for the Laplace and the nuclear potential operators by tensor operations using the generic set of basis functions with low separation rank,… (More)

- Venera Khoromskaia, Boris N. Khoromskij
- Computer Physics Communications
- 2014

- Venera Khoromskaia
- Comput. Meth. in Appl. Math.
- 2014

The Hartree-Fock eigenvalue problem governed by the 3D integro-differential operator is the basic model in ab initio electronic structure calculations. Several years ago the idea to solve the Hartree-Fock equation by fully 3D grid based numerical approach seemed to be a fantasy, and the tensor-structured methods did not exist. In fact, these methods evolved… (More)

- Venera Khoromskaia, Boris N Khoromskij
- Physical chemistry chemical physics : PCCP
- 2015

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, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity… (More)

- T. Blesgen, V. Gavini, Venera Khoromskaia
- J. Comput. Physics
- 2012

The tensor-structured methods developed recently for the accurate calculation of the Hartree and the non-local exchange operators have been applied successfully to the ab initio numerical solution of the Hartree-Fock equation for some molecules. In the present work, we show that the rank-structured representation can be gainfully applied to the accurate… (More)