Work

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

Year: 2026

Type: article

Abstract: 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c02116

Authors: Matteo Rinaldi, Chiara Sepali, Alicia M. Kirk, Claudio Amovilli, Chiara Cappelli

Institutions: Scuola Normale Superiore, University of Pisa

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500