Accurate and efficient density matrix renormalization group-based methods for extended molecules
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method which can treat large active spaces and capture the major part of strong (static) correlation. The missing dynamical electron correlation, however, might be very important, sometimes even necessary for qualitatively correct results. In this project, we plan to develop dynamical electron correlation correction tailored to DMRG and quantum embedding methods which will significantly extend applicability of DMRG to large systems. New computational tools will break the accuracy- and system size-limits of the currently available DMRG-based approaches. They will be applied in the course of the project to investigate challenging real-world chemical problems, such as biologically relevant transition metal complexes.