A Which one of the GGA or G0W0 calculations is more accurate?

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The discussion centers on comparing GGA and G0W0 calculations for tight binding results against DFT calculations. For equilibrium geometry, GGA is generally considered more reliable. In contrast, for accurate bandgap calculations, G0W0 is preferred. The choice between GGA and G0W0 ultimately depends on the specific aspect of the results that is being analyzed. Understanding the focus of the comparison is crucial for selecting the appropriate method.
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I want to compare my tight binding results with DFT calculation. Which one GGA or G0W0 is more trustable to compare?
I want to compare my tight binding results with DFT calculation. Which one GGA or G0W0 is more trustable to compare?
 
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It really depends on what you’re interested in. If you’re looking for something like equilibrium geometry, GGA would probably be better. If you’re after accurate bandgaps, GW is probably better.
 
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TeethWhitener said:
It really depends on what you’re interested in. If you’re looking for something like equilibrium geometry, GGA would probably be better. If you’re after accurate bandgaps, GW is probably better.
Thank you
 

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