Dresden 2011 – scientific programme
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O: Fachverband Oberflächenphysik
O 48: Focussed session: Theory and computation of electronic structure: new frontiers IV (jointly with HL, DS)
O 48.2: Talk
Wednesday, March 16, 2011, 15:30–15:45, TRE Phy
N3 implementation for molecules and clusters of Hedin’s GW scheme — •Dietrich Foerster1, Peter Koval2, and Daniel Sanchez-Portal2 — 1CPMOH, University of Bordeaux 1, Cours de la Liberation 351, Talence, France — 2Centro de Fisica de Materiales, Paseo Manuel Lardizabal, 5, Donostia-San Sebastian, Spain
In the context of organic semiconductors it is useful to be able to predict key properties of their molecular constituents, such as their lumo and homo levels.
To make such predictions possible, we developed a new implementation of Hedin’s GW approach for one-electron Green’s function that scales like N3 rather than N4 with the number of atoms (see also the contribution by Peter Koval).
We achieved an N3 scaling by using a local basis in the space of dominant orbital products.
This local basis has already been applied in a TDDFT code and it is also suitable in the Bethe Salpeter approach. To accelerate calculations in these frameworks for large molecules, we reanalyze the product basis and reduce its dimension.