Polarizability of molecular chains: does one need exact exchange?

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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.
4 pages, 3 figures

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Atomic and Molecular Clusters, Materials Science, Computational Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/136438

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0708.2814
 http://arxiv.org/abs/0708.2814

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arXiv