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The GW Method for Quantum Chemistry applications: Theory and Implementation

The GW Method for Quantum Chemistry applications: Theory and Implementation
Autor:

M.J. van Setten, F. Weigend, and F. Evers

Quelle:

J. Chem. Theory Comput. 9, 232 (2013)

Datum: 2013

The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artefacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0 results on the XC-functional of the underlying DFT.