Delve into the future of research at MiS with our preprint repository. Our scientists are making groundbreaking discoveries and sharing their latest findings before they are published. Explore repository to stay up-to-date on the newest developments and breakthroughs.
Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
Venera Khoromskaia and Boris N. Khoromskij
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 $L_1\times L_2\times L_3$ lattice for both periodic and non-periodic problem setting, discretized in the localized Gaussian-type orbitals basis.
In the periodic case, the Galerkin system matrix obeys a three-level block-circulant structure that allows the FFT-based diagonalization, while for the finite extended systems in a box (Dirichlet boundary conditions) we arrive at the perturbed block-Toeplitz representation providing fast matrix-vector multiplication and low storage size. The proposed grid-based tensor techniques manifest the twofold benefits:
(a) the entries of the Fock matrix are computed by 1D operations using low-rank tensors represented on a 3D grid,
(b) in the periodic case the low-rank tensor structure in the diagonal blocks of the Fock matrix in the Fourier space reduces the conventional 3D FFT to the product of 1D FFTs.
Lattice type systems in a box with Dirichlet boundary conditions are treated numerically by our previous tensor solver for single molecules, which makes possible calculations on rather large $L_1\times L_2\times L_3$ lattices due to reduced numerical cost for 3D problems. The numerical simulations for both box-type and periodic $L\times 1\times 1$ lattice chain in a 3D rectangular "tube" with $L$ up to several hundred confirm the theoretical complexity bounds for the block-structured eigenvalue solvers in the limit of large $L$.