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Polarizability of molecular chains: A self-interaction correction approach

C. D. Pemmaraju, S. Sanvito, and K. Burke
Phys. Rev. B 77, 121204(R) – Published 18 March 2008

Abstract

Standard density functional approximations greatly overestimate the static polarizability of long-chain polymers, but Hartree-Fock or exact exchange calculations do not. We show that simple self-interaction corrected approximations afford a viable alternative for accurate polarizability calculations within density functional theory.

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  • Received 14 August 2007

DOI:https://doi.org/10.1103/PhysRevB.77.121204

©2008 American Physical Society

Authors & Affiliations

C. D. Pemmaraju1, S. Sanvito1, and K. Burke2

  • 1School of Physics and CRANN, Trinity College, Dublin 2, Ireland
  • 2Departments of Chemistry and of Physics, University of California at Irvine, Irvine, California 92697, USA

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Issue

Vol. 77, Iss. 12 — 15 March 2008

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