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Article Dans Une Revue Journal of Computational Chemistry Année : 2022

Following the Density evolution using Real Time Density Functional Theory and Density Based indexes: application to model push-pull molecules

Résumé

Considering as test case a family of organic rod like push-pull molecules, we derived and applied density based index enabling the description and diagnostic of the electronic density evolution in Real Time Time Dependent Density Functional Theory (RT-TDDFT) simulations. In particular, both the Charge Transfer (CT) distance and a diagnostic index, the DCT and MAC RT respectively, were computed on the fly from the density distribution obtained at a given time and the reference ground state density and their mean values were compared to what obtained at Linear Response-TDDFT level. Besides giving a way of analyzing the density redistribution occurring in time, these tools allowed to show how RT-TDDFT, which is definitely a powerful method to model the evolution of the density in charge transfer or charge separation processes, can be affected by the same artifacts known for LR-TDDFT approaches and, particularly, to those related to the use of approximate exchange correlation functionals. The analysis here performed allowed to identify and discard on fly the electronic configurations corresponding to spurious situations.
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Dates et versions

hal-03855220 , version 1 (16-11-2022)

Identifiants

Citer

Feven Alemu Korsaye, Aurélien de la Lande, Ilaria Ciofini. Following the Density evolution using Real Time Density Functional Theory and Density Based indexes: application to model push-pull molecules. Journal of Computational Chemistry, 2022, 43 (22), pp.1464-1473. ⟨10.1002/jcc.26932⟩. ⟨hal-03855220⟩
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