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Updated: Jan 14, 2026

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Efectos del disolvente sobre el acoplamiento no adiabático: Interfaz de la teoría de funcionales de densidad

F Zahariev¹, M S Gordon¹

¹Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa 50011, United States.

Journal of chemical theory and computation

|January 12, 2026

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.

Palabras clave:

efectos del disolvente acoplamiento no adiabático teoría de funcionales de densidad dependiente del tiempo potencial de fragmentos efectivos elementos de matriz de acoplamiento no adiabático

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