The GW-Method for Quantum Chemistry Applications: Theory and Implementation
(2013) Journal of Chemical Theory and Computation — Vol. 9, n° 1, p. 232-246 (2013)
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- Abstract
- The GW-technology corrects the Kohn−Sham (KS) single particle energies and single particle states for artifacts 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.
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van Setten, M., Weigend, F., & Evers, F. (2013). The GW-Method for Quantum Chemistry Applications: Theory and Implementation. Journal of Chemical Theory and Computation, 9(1), 232-246. https://doi.org/10.1021/ct300648t (Original work published 2013)