TY - JOUR TI - An effective potential for Frenkel excitons AU - Błasiak, Bartosz AU - Bartkowiak, Wojciech AU - Góra, Robert W. T2 - Physical Chemistry Chemical Physics AB - Excitation energy transfer (EET) is a ubiquitous process in life and materials sciences. Here, a new and computationally efficient method of evaluating the electronic EET couplings between interacting chromophores is introduced that is valid in a wide range of intermolecular distances. The proposed approach is based on the effective elimination of electron repulsion integrals from the excitonic Hamiltonian matrix elements via the density-fitting approach and distributed multipole approximation. The excitonic Hamiltonian represented in a basis including charge transfer (CT) states is re-cast in terms of the effective one-electron potential functions (EOPs) and adapted into the effective fragment parameter (EFP) framework. Calculations for model systems indicate that the speedup of at least three orders of magnitude, as compared to the state-of-the-art methods, can be achieved while maintaining the accuracy of the EET couplings even at short intermolecular distances. DA - 2021/01/28/ PY - 2021 DO - 10.1039/D0CP04636A DP - pubs.rsc.org VL - 23 IS - 3 SP - 1923 EP - 1935 J2 - Phys. Chem. Chem. Phys. LA - en SN - 1463-9084 UR - https://pubs.rsc.org/en/content/articlelanding/2021/cp/d0cp04636a Y2 - 2021/04/03/09:49:23 ER -