Polarizability of molecular chains: does one need exact exchange?

Details Polarizability of molecular chains: does one need exact exchange? Polarizability of molecular chains: does one need exact exchange?

2007-08-21

arxiv.org/abs/0708.2814v1

Physics

Atomic and Molecular Clusters

4 pages, 3 figures

Scientific paper

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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