van Setten, Michiel
[UCL]
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.
Bibliographic reference |
van Setten, Michiel. The GW-Method for Quantum Chemistry applications: Theory, Implementation, and Benchmarks.Recent progress in Dynamical Mean-Field Theory and GW calculations conference (Strasbourg, France, du 17/12/2012 au 20/12/2012). |
Permanent URL |
http://hdl.handle.net/2078.1/181153 |