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- W4367183715 abstract "The optimization of conical intersection structures is complicated by the non-differentiability of the adiabatic potential energy surfaces. In this work, we build a pseudo-diabatic surrogate model, based on Gaussian process regression, formed by three smooth and differentiable surfaces that can adequately reproduce the adiabatic surfaces. Using this model with the restricted variance optimization method results in a notable decrease of the overall computational effort required to obtain minimum energy crossing points." @default.
- W4367183715 created "2023-04-28" @default.
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- W4367183715 date "2023-04-27" @default.
- W4367183715 modified "2023-09-28" @default.
- W4367183715 title "Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization" @default.
- W4367183715 doi "https://doi.org/10.26434/chemrxiv-2023-2cl67-v2" @default.
- W4367183715 hasPublicationYear "2023" @default.
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