Grid-based electronic structure calculations: the tensor decomposition approach

Abstract

We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. $8192^3$ and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.

15 pages, 3 figures

References in corpus (1)

• Tensor Numerical Methods in Quantum Chemistry: from Hartree-Fock Energy to Excited States

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