Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density fitted local configuration interaction singles method for solids

URN to cite this document:: urn:nbn:de:bvb:355-epub-347544
DOI to cite this document:: 10.5283/epub.34754

Lorenz, Marco ; Maschio, Lorenzo ; Usvyat, Denis ; Schütz, Martin

Preview

License: Allianz- bzw. Nationallizenz
PDF - Published Version
(691kB)

Date of publication of this fulltext: 24 Oct 2016 14:12

Alternative links to fulltext:DOI

Details

Preview

Export bibliographical data

Abstract

We present a density fitted local configuration interaction singles (CIS) method for calculating optical bandgaps in 3D-periodic systems. We employ an Ewald technique to carry out infinite lattice summations for the exciton-exciton interaction, and robust product-density specific local density fitting in direct space for the electron-hole interaction. Moreover, we propose an alternative to the ...