Quantum embedding for excited states in molecular and periodic systems

摘要: Projection-based quantum embedding methodologies provide a framework for performing DFT-in-DFT and wavefunction-in-density functional theory (WF-in-DFT) calculations. The previous application of using absolute localization on the ground states of molecular systems and periodic systems showed high accuracy and improved computational efficiency. In this work, we extend the absolute localization method to study localized excited states in molecular and periodic systems. We show the accurate embedding results on small organic molecules and green fluorescent protein (GFP). We are further extending our methods to periodic systems. Ray et al. found that different density functionals have to be used for CsMI 3 (M= Ge, Sn, Pb, Mg, Ca, Sr and Ba) to reproduce the experimental band gaps. Not a single exchange-correlation functional can give consistently good results among these inorganic perovskites. We …