exercises:2015_pitt:hfx
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Hartree-Fock exchange
The purpose of this section is to explain how to compute hybrid functionals (or Hartree-Fock exchange) with CP2K in condensed phase systems. It is based on the developments described in 10.1021/ct900494g and 10.1063/1.2931945, and its efficient extension (ADMM) described in 10.1021/ct1002225.
Truncated Coulomb operator
Auxiliary Density Matrix Methods (ADMM)
exercises/2015_pitt/hfx.1425385605.txt.gz · Last modified: 2020/08/21 10:15 (external edit)