Paper detail

DMRG/FQ: a Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges

We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method exploits the capabilities of DMRG to accurately describe systems with strong static correlation, while the FQ model provides a self-consistent and physically grounded representation of solvent polarization within a QM/MM embedding. The DMRG/FQ approach is applied to representative solvated systems, using extensive molecular dynamics sampling. The method yields reliable excitation energies, solvatochromic shifts, and a close agreement with available experimental data. The results highlight the importance of mutual polarization for capturing specific solute-solvent interactions, particularly in systems where hydrogen bonding or directional interactions play a dominant role.