Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM

© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 43(2022), 24 vom: 15. Sept., Seite 1641-1655
1. Verfasser: Avagliano, Davide (VerfasserIn)
Weitere Verfasser: Bonfanti, Matteo, Nenov, Artur, Garavelli, Marco
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2022
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't QM/MM TD-DFT trajectory surface hopping transient absorption ultrafast spectroscopy
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520 |a We present a series of new implementations that we recently introduced in COBRAMM, the open-source academic software developed in our group. The goal of these implementations is to offer an automatized workflow and interface to simulate time-resolved transient absorption (TA) spectra of medium-to-big chromophore embedded in a complex environment. Therefore, the excited states absorption and the stimulated emission are simulated along nonadiabatic dynamics performed with trajectory surface hopping. The possibility of treating systems from medium to big size is given by the use of time-dependent density functional theory (TD-DFT) and the presence of the environment is taken into account employing a hybrid quantum mechanics/molecular mechanics (QM/MM) scheme. The full implementation includes a series of auxiliary scripts to properly setup the QM/MM system, the calculation of the wavefunction overlap along the dynamics for the propagation, the evaluation of the transition dipole moment at linear response TD-DFT level, and scripts to setup, run and analyze the TA from an ensemble of trajectories. Altogether, we believe that our implementation will open the door to the easily simulate the time-resolved TA of systems so far computationally inaccessible 
650 4 |a Journal Article 
650 4 |a Research Support, Non-U.S. Gov't 
650 4 |a QM/MM 
650 4 |a TD-DFT 
650 4 |a trajectory surface hopping 
650 4 |a transient absorption 
650 4 |a ultrafast spectroscopy 
700 1 |a Bonfanti, Matteo  |e verfasserin  |4 aut 
700 1 |a Nenov, Artur  |e verfasserin  |4 aut 
700 1 |a Garavelli, Marco  |e verfasserin  |4 aut 
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