Solvent Effects on Nonadiabatic Coupling: Interfacing Time-Dependent Density Functional Theory with the Effective Fragment Potential Method
Abstract
To enable the accurate prediction of solvent effects on nonadiabatic processes, time-dependent density functional theory (TDDFT) is combined with the effective fragment potential (EFP) method for the computation of nonadiabatic coupling matrix elements (NACME). The viability of the new TDDFT/EFP NACME method is demonstrated via comparisons to fully TDDFT NACME calculations for both the solute (methylene imine) and solvent (water or methanol). The success of the combined TDDFT/EFP method is promising for the use of the new method for accurate simulations of the nonadiabatic dynamics of solvated molecules.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Spectroscopy and Quantum Chemical Studies
Photochemistry and Electron Transfer Studies
Publication details
- Journal / source
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Volume
- 22
- Issue
- 2
- Pages
- 848–858
- Publication date
- 12 January 2026
- Language
- EN