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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/32126

Title: Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
Authors: Mai, Sebastian
Plasser, Felix
Pabst, Mathias
Neese, Frank
Kohn, Andreas
Gonzalez, Leticia
Issue Date: 2017
Publisher: AIP
Citation: MAI, S. ...et al., 2017. Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. Journal of Chemical Physics, 147: 184109.
Abstract: © 2017 Author(s). We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule. It is shown that ADC(2) yields reliable excited-state energies, wave functions, and spin-orbit coupling terms for this molecule. Dynamics simulations are compared to previously reported results using high-level multi-state complete active space perturbation theory, showing favorable agreement.
Description: This paper is in closed access until 13th Nov 2018.
Sponsor: S.M., F.P., and L.G. thank the Austrian Science Fund (FWF) for funding through Project No. P25827.
Version: Published
DOI: 10.1063/1.4999687
URI: https://dspace.lboro.ac.uk/2134/32126
Publisher Link: https://doi.org/10.1063/1.4999687
ISSN: 0021-9606
Appears in Collections:Closed Access (Chemistry)

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