Multiresolution quantum chemistry in multiwavelet bases: Hartree–Fock exchange
نویسندگان
چکیده
منابع مشابه
Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange.
In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2004
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1790931