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- W4362669504 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.
- W4362669504 created "2023-04-07" @default.
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- W4362669504 date "2023-04-06" @default.
- W4362669504 modified "2023-09-25" @default.
- W4362669504 title "Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization" @default.
- W4362669504 doi "https://doi.org/10.26434/chemrxiv-2023-2cl67" @default.
- W4362669504 hasPublicationYear "2023" @default.
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