Related papers: Application of Structured Matrices for Solving Har…
This paper introduces and analyses the new grid-based tensor approach to approximate solution of the elliptic eigenvalue problem for the 3D lattice-structured systems. We consider the linearized Hartree-Fock equation over a spatial…
Matrices with the structures of Toeplitz, Hankel, Vandermonde and Cauchy types are omnipresent in modern computation. The four classes have distinct features, but in 1990 we showed that Vandermonde and Hankel multipliers transform all these…
This paper introduces and analyses the new grid-based tensor approach for approximate solution of the eigenvalue problem for linearized Hartree-Fock equation applied to the 3D lattice-structured and periodic systems. The set of localized…
The proposed article aims at offering a comprehensive tutorial for the computational aspects of structured matrix and tensor factorization. Unlike existing tutorials that mainly focus on {\it algorithmic procedures} for a small set of…
The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…
In 1989 we proposed to employ Vandermonde and Hankel multipliers to transform into each other the matrix structures of Toeplitz, Hankel, Vandermonde and Cauchy types as a means of extending any successful algorithm for the inversion of…
Low rank matrix and tensor completion problems are to recover the incomplete two and higher order data by using their low rank structures. The essential problem in the matrix and tensor completion problems is how to improve the efficiency.…
We present a density matrix approach for computing global solutions of Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. Equality of the upper- and…
This paper studies two structured approximation problems: (1) Recovering a corrupted low-rank Toeplitz matrix and (2) recovering the range of a Fourier matrix from a single observation. Both problems are computationally challenging because…
In this paper, we introduce two new forms of the dual Hartwig-Spindelb{\"o}ck decomposition and employ them to derive explicit representations for several classes of dual generalized inverses. Building on these representations, we further…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
Multilinear and tensor decompositions are a popular tool in linear and multilinear algebra and have a wide range of important applications to modern computing. Our paper of 1972 presented the first nontrivial application of such…
This paper proposes an efficient algorithm for solving the Hartree--Fock equation combining a multilevel correction scheme with an adaptive refinement technique to improve computational efficiency. The algorithm integrates a multilevel…
Since its introduction by Gauss, Matrix Algebra has facilitated understanding of scientific problems, hiding distracting details and finding more elegant and efficient ways of computational solving. Today's largest problems, which often…
We consider the symmetric Toeplitz matrix completion problem, whose matrix under consideration possesses specific row and column structures. This problem, which has wide application in diverse areas, is well-known to be computationally…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
We describe a method of solving the nuclear Skyrme-Hartree-Fock problem by using a deformed Cartesian harmonic oscillator basis. The complete list of expressions required to calculate local densities, total energy, and self-consistent…
The subject of Chapter 1 is GKK $\tau$-matrices and related topics. Chapter 2 is devoted to boundedly invertible collections of matrices, with applications to operator norms and spline approximation. Various structured matrices (Toeplitz,…