Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

作者：Shang Honghui; Li Zhenyu; Yang Jinlong^*

来源：Journal of Chemical Physics, 2011, 135(3): 034110.

DOI：10.1063/1.3610379

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.

• 出版日期2011-7-21
• 单位中国科学技术大学