title: Low rank factorization of the Coulomb integrals for periodic coupled cluster theory.
abstract: We study a tensor hypercontraction decomposition of the Coulomb integrals of periodic systems where the integrals are factorized into a contraction of six matrices of which only two are distinct. We find that the Coulomb integrals can be well approximated in this form already with small matrices compared to the number of real space grid points. The cost of computing the matrices scales as O(N4) using a regularized form of the alternating least squares algorithm. The studied factorization of the Coulomb integrals can be exploited to reduce the scaling of the computational cost of expensive tensor contractions appearing in the amplitude equations of coupled cluster methods with respect to system size. We apply the developed methodologies to calculate the adsorption energy of a single water molecule on a hexagonal boron nitride monolayer in a plane wave basis set and periodic boundary conditions.
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany.
authors.forename: Felix
authors.initials: F
authors.lastname: Hummel
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany.
authors.forename: Theodoros
authors.identifier: 0000000241264075
authors.initials: T
authors.lastname: Tsatsoulis
authors.affiliation: Max Planck Institute for Solid State Research, Heisenbergstraße 1, D-70569 Stuttgart, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Grüneis
mesh_terms: D000327:Adsorption; D000465:Algorithms; D001896:Boron Compounds / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D001896:Boron Compounds; D014867:Water; C017282:boron nitride