A low-order scaling incremental correlation method for the calculation of electronic excitation energies

• Applicant: Professor Dr. Ricardo Mata
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2014 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 257657920

Wave function methods are still to date the most reliable approach to the study of electronic excitations in molecules. However, their high scaling computational cost is a terrific obstacle for the application in extended systems. In this project, we propose the development of a class of approximations to carry out such calculations on the basis of orbital increments. This approach has the inherent advantage that it can be easily generalized for a large family of electronic structure methods. Through the use of truncated occupied and virtual spaces, we will aim to achieve an asymptotic sub-linear scaling of computational cost relative to the system size. The results of this study will be applied to the calculation of absorption spectra in common biomolecular cofactors. We will quantitatively assess the impact of different chemical environments in the dominant features of their spectra. Such information is invaluable for the identification of reactive intermediates through in vitro UV-Vis spectroscopy.

• DFG Programme: Research Grants