Tensor-decomposition techniques for ab initio nuclear structure calculations. From chiral nuclear potentials to ground-state energies

Alexander Tichai, Roman Schutski, Gustavo E. Scuseria, Thomas Duguet

Published 2018-10-19Version 1

The impact of applying state-of-the-art tensor factorization techniques to modern nuclear Hamiltonians derived from chiral effective field theory is investigated. Subsequently, the error induced by the tensor decomposition of the input Hamiltonian on ground-state energies of closed-shell nuclei calculated via second-order many-body perturbation theory is benchmarked. With the aid of the factorized Hamiltonian, the second-order perturbative correction to ground-state energies is decomposed and the scaling properties of the underlying tensor network are discussed. The employed tensor formats are found to lead to an efficient data compression of two-body matrix elements of the nuclear Hamiltonian. In particular, the sophisticated \emph{tensor hypercontraction} (THC) scheme yields low tensor ranks with respect to both harmonic-oscillator and Hartree-Fock single-particle bases. It is found that the tensor rank depends on the two-body total angular momentum $J$ for which one performs the decomposition, which is itself directly related to the sparsity the corresponding tensor. Furthermore, including normal-ordered two-body contributions originating from three-body interactions does not compromise the efficient data compression. Ultimately, the use of factorized matrix elements authorizes controlled approximations of the exact second-order ground-state energy corrections. In particular, a small enough error is obtained from low-rank factorizations in $^{4}$He, $^{16}$O and $^{40}$Ca.