Dresden 2011 – wissenschaftliches Programm
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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 48.3: Vortrag
Mittwoch, 16. März 2011, 15:45–16:00, TRE Phy
Applications of a dominant product basis in many-body perturbation theory — •Peter Koval1, Dietrich Foerster2, and Daniel Sanchez-Portal1 — 1Centro de Fisica de Materiales, Paseo Manuel Lardizabal, 5, Donostia-San Sebastian, Spain — 2CPMOH, Universite Bordeaux 1, Cours de la Liberation 351, Talence, France
The knowledge of excitation properties of molecules is crucial in developing organic semiconductor devices. Many-body perturbation theory is one of the most promising theories for characterization of excitations in electronic systems. In particular, Hedin’s GW approximation for one-electron Green’s function is capable of calculating lumo and homo of molecules with O(N3) computational complexity like TDDFT (see the contribution of Dietrich Foerster).
In this work, we implement the Hedin’s G0 W0 approximation on top of DFT calculations performed with SIESTA [1] code. We apply a dominant product technique [2] to span the space of orbital products and to reduce the dimensionality of dielectric matrix.
We discuss several results for ionization potentials and electron affinities of large molecules, revealing strengths and limitations of our implementation.
[1] J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, D. Sánchez-Portal, J. Phys. C 14, 2745 (2002).
[2] P. Koval, D. Foerster, and O. Coulaud, J. Chem. Theory Comput. 6, 2654 (2010); and references therein.