Polarizability of molecular chains: does one need exact exchange?

C. D. Pemmaraju; S. Sanvito; K. Burke

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arXiv · 0708.2814

Polarizability of molecular chains: does one need exact exchange?

C. D. Pemmaraju·S. Sanvito·K. Burke

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Abstract

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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C. D. Pemmaraju, S. Sanvito, K. Burke. 2007-08-21. Polarizability of molecular chains: does one need exact exchange?. https://arxiv.org/abs/0708.2814

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