Fully self-consistent GW calculations for atoms and molecules

Details Fully self-consistent GW calculations for atoms and molecules Fully self-consistent GW calculations for atoms and molecules

2006-10-12

arxiv.org/abs/cond-mat/0610330v1

Europhys. Lett., 76 (2), pp. 298-304 (2006)

Physics

Condensed Matter

Materials Science

7 pages, 2 figures

Scientific paper

10.1209/epl/i2006-10266-6

We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy differences although the self-consistent total energies differ significantly from the exact values. Total energies obtained from the Luttinger-Ward functional E_LW[G] with simple, approximate Green functions as input, are shown to be in excellent agreement with the self-consistent results. This demonstrates that the Luttinger-Ward functional is a reliable method for testing the merits of different self-energy approximations without the need to solve the Dyson equation self-consistently. Self-consistent GW ionization potentials are calculated from the Extended Koopmans Theorem, and shown to be in good agreement with the experimental results. We also find the self-consistent ionization potentials to be often better than the non-self-consistent G0W0 values. We conclude that GW calculations should be done self-consistently in order to obtain physically meaningful and unambiguous energy differences.

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