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Publication

Title:Polarizability of molecular chains: A self-interaction correction approach.
Authors:Chaitanya Das Pemmaraju, S. Sanvito, and K. Burke., 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.
ICHEC Project:SPIN-ORBIT COUPLING IN MOLECULAR CHAINS, HETEROSTRUCTURES AND POINT CONTACTS
Publication:Phys. Rev. B, 77, 121204(R), (2008).
URL: http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000077000012121204000001&idtype=cvips&gifs=yes
Keywords: density functional theory
Status: Published

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