title: Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: basis function fitting and integral screening.
abstract: We present an efficient O(N) implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals (NAOs). NAOs of valence electrons are fitted with gaussian-type orbitals, which is convenient for the calculation of electron repulsion integrals and the construction of Hartree-Fock exchange matrix elements. All other parts of Hamiltonian matrix elements are constructed directly with NAOs. The strict locality of NAOs is adopted as an efficient two-electron integral screening technique to speed up calculations.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Honghui
authors.initials: H
authors.lastname: Shang
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Li
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang