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• W2959391278 startingPage "4332" @default.
• W2959391278 abstract "In an adiabatic mixed quantum-classical simulation, the avoided crossing of weakly coupled eigenstates can lead to unphysical discontinuities in wave function dynamics, otherwise known as the trivial crossing problem. A standard solution to the trivial crossing problem eliminates spatial discontinuities in wave function dynamics by imposing changes to the eigenstate of the wave function. In this paper, we show that this solution has the side effect of introducing transient discontinuities in the nodal symmetry of the wave function. We present an alternative solution to the trivial crossing problem that preserves both the spatial and nodal structure of the adiabatic wave function. By considering a model of exciton dynamics on conjugated polymer systems, we show that failure to preserve wave function symmetry yields exciton dynamics that depends unphysically on polymer system size. We demonstrate that our symmetry-preserving solution to the trivial crossing problem yields more realistic dynamics and can thus improve the accuracy of simulations of larger systems that are prone to the trivial crossing problem." @default.
• W2959391278 created "2019-07-23" @default.
• W2959391278 creator A5087104793 @default.
• W2959391278 creator A5091631519 @default.
• W2959391278 date "2019-07-15" @default.
• W2959391278 modified "2023-09-29" @default.
• W2959391278 title "Solving the Trivial Crossing Problem While Preserving the Nodal Symmetry of the Wave Function" @default.
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• W2959391278 doi "https://doi.org/10.1021/acs.jctc.9b00302" @default.
• W2959391278 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6750758" @default.
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• W2959391278 hasPublicationYear "2019" @default.
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