Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method.
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DOI: 10.1021/acs.jctc.7b00030
Abstract: A resolution of identity based implementation of the Hartree-Fock method on graphical processing units (GPUs) is presented that is capable of handling basis functions with arbitrary angular momentum. For practical reasons, only functions up to… read more here.
Keywords: fock method; resolution identity; graphical processing; angular momentum ... See more keywords