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

@article{Shang2011,
 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.},
 author = {Shang, Honghui and Li, Zhenyu and Yang, Jinlong},
 doi = {10.1063/1.3610379},
 file = {:C$\backslash$:/Users/shanghui/AppData/Local/Mendeley Ltd./Mendeley Desktop/Downloaded/Shang, Li, Yang - 2011 - Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals basis.pdf:pdf},
 institution = {Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.},
 issn = {0021-9606},
 journal = {The Journal of Chemical Physics},
 month = {jul},
 number = {3},
 pages = {034110},
 pmid = {21786990},
 title = {Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening},
 url = {http://aip.scitation.org/doi/10.1063/1.3610379},
 volume = {135},
 year = {2011}
}