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Updated: Jul 20, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at
Carles Curutchet1, Roberto Cammi, Benedetta Mennucci
1Dipartimento di Chimica Generale ed Inorganica, Chimica Analitica e Chimica Fisica, Università di Parma, Parco Area delle Scienze, I-43100 Parma, Italy. carles@dcci.unipi.it
Abstract:
In this paper we present a quantum mechanical model to study excitation energy transfers in molecular systems located in the vicinity of an interface. The model is based on an approximate solution of the time-dependent density functional theory equations and solvent effects are introduced in terms of the integral equation formalism version of the polarizable continuum model. A unique characteristic of this model is that environment induced polarizing effects on the interacting molecules and screening effects on their interaction are included in a coherent and self-consistent way. The model is applied to different situations of the ethylene dimer in the vicinity of an air/water interface and compared with an alternative quantum electrodynamics approach.
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