TY - JOUR
T1 - Study of the decoherence correction derived from the exact factorization approach for nonadiabatic dynamics
AU - Vindel-Zandbergen, Patricia
AU - Ibele, Lea M.
AU - Ha, Jong Kwon
AU - Min, Seung Kyu
AU - Curchod, Basile F.E.
AU - Maitra, Neepa T.
N1 - Funding Information:
This work was primarily supported by the Computational Chemical Center: Chemistry in Solution and at Interfaces funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award no. DE-SC0019394 (P.V.Z.) as part of the Computational Chemical Sciences Program. This grant also applies for the calculations carried out on Temple University’s HPC resources. Partial support from the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under award no. DESC0020044 (N.T.M.) is also acknowledged. This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no. 803718, project SINDAM). L.M.I. acknowledges the EPSRC for an EPSRC Doctoral Studentship (EP/R513039/1). P.V. and N.T.M. thank Spiridoula Matsika for useful conversations.
Funding Information:
This work was primarily supported by the Computational Chemical Center: Chemistry in Solution and at Interfaces funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award no. DE-SC0019394 (P.V.Z.) as part of the Computational Chemical Sciences Program. This grant also applies for the calculations carried out on Temple Universit's HPC resources. Partial support from the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under award no. DESC0020044 (N.T.M.) is also acknowledged. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 803718, project SINDAM). L.M.I. acknowledges the EPSRC for an EPSRC Doctoral Studentship (EP/R513039/1). P.V. and N.T.M. thank Spiridoula Matsika for useful conversations.
Publisher Copyright:
© 2021 American Chemical Society.
PY - 2021/7/13
Y1 - 2021/7/13
N2 - We present a detailed study of the decoherence correction to surface hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and the same electronic structure method are used as a reference for three molecules: ethylene, the methaniminium cation, and fulvene, for which nonadiabatic dynamics follows a photoexcitation. A comparison with the Granucci-Persico energy-based decoherence correction and the augmented fewest-switches surface-hopping scheme shows that the three decoherence-corrected methods operate on individual trajectories in a qualitatively different way, but the results averaged over trajectories are similar for these systems.
AB - We present a detailed study of the decoherence correction to surface hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and the same electronic structure method are used as a reference for three molecules: ethylene, the methaniminium cation, and fulvene, for which nonadiabatic dynamics follows a photoexcitation. A comparison with the Granucci-Persico energy-based decoherence correction and the augmented fewest-switches surface-hopping scheme shows that the three decoherence-corrected methods operate on individual trajectories in a qualitatively different way, but the results averaged over trajectories are similar for these systems.
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U2 - 10.1021/acs.jctc.1c00346
DO - 10.1021/acs.jctc.1c00346
M3 - Article
C2 - 34138553
AN - SCOPUS:85110352941
VL - 17
SP - 3852
EP - 3862
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
SN - 1549-9618
IS - 7
ER -