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Local ab initio methods for calculating optical band gaps in periodic systems. I. Periodic density fitted local configuration interaction singles method for polymers

URN to cite this document:
urn:nbn:de:bvb:355-epub-220268
Lorenz, Marco ; Usvyat, Denis ; Schütz, Martin
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Date of publication of this fulltext: 07 Sep 2011 08:25


Abstract

We present a density fitted local configuration interaction singles (CIS) method for calculating optical band gaps in 1D-periodic systems. The method is based on the Davidson diagonalization procedure, carried out in the reciprocal space. The one-electron part of the matrix–vector products is also evaluated in the reciprocal space, where the diagonality of the Fock matrix can be exploited. The ...

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