Phys. Rev. B 77, 165106 (2008) [7 pages]Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functionalReceived 28 September 2007; published 2 April 2008 An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accurate polarizability calculations, i.e., derivative discontinuities and the potential step structure. The possibility of a future generalization of the methods into a complete semi-local exchange-correlation functional is discussed. © 2008 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.77.165106
DOI:
10.1103/PhysRevB.77.165106
PACS:
31.15.E−, 36.20.−r, 71.15.Mb, 72.80.Le
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