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• W2065232702 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." @default.
• W2065232702 created "2016-06-24" @default.
• W2065232702 creator A5004584922 @default.
• W2065232702 creator A5007597716 @default.
• W2065232702 creator A5008795836 @default.
• W2065232702 date "2011-07-20" @default.
• W2065232702 modified "2023-10-11" @default.
• W2065232702 title "Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening" @default.
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• W2065232702 doi "https://doi.org/10.1063/1.3610379" @default.
• W2065232702 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21786990" @default.
• W2065232702 hasPublicationYear "2011" @default.
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