How Does GW Approximation Compare to DFT in Catalysis?
While DFT is widely used in catalysis for its balance of accuracy and computational efficiency, it often underestimates band gaps and fails to accurately predict excited states. The GW approximation corrects these deficiencies by providing more reliable quasiparticle energies. However, due to its computational expense, GW is typically used to refine DFT calculations rather than replace them entirely.
