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arxiv: 0708.2814 · v1 · submitted 2007-08-21 · ⚛️ physics.atm-clus · cond-mat.mtrl-sci· physics.comp-ph

Polarizability of molecular chains: does one need exact exchange?

classification ⚛️ physics.atm-clus cond-mat.mtrl-sciphysics.comp-ph
keywords exactexchangeapproximationspolarizabilitybettercalculationschainscomputational
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Standard density functional approximations greatly over-estimate the static polarizability of longchain polymers, but Hartree-Fock or exact exchange calculations do not. Simple self-interaction corrected (SIC) approximations can be even better than exact exchange, while their computational cost can scale only linearly with the number of occupied orbitals.

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