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The quantum chemistry electronic computations for the molecules with heavy atoms provide important data on the sensitivities of the spectra to the parity violating New physics effects such as caused by the new Dark matter particles. The method of the generalized relativistic effective core potential allows one to significantly reduce the computational complexity but yields the molecular spinors with wrong behavior in the core region of the heavy atoms. The purpose of the one-center restoration scheme is to reconstruct the correct behavior required for the proper computation of the sensitivities. In this work, we discuss a new implementation of this scheme that allows to compute the sensitivities of the triatomic molecules to the axion-mediated interactions. We study the effects of the thread-based parallelization on the performance.

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The Parallelized Implementation of the One-Center Restoration Technique for the Computation of the Dark Matter-Mediated Interactions in the Heavy-Atomic Molecules

  • 会议论文

  • 发表日期：

    2026年

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  • Anna Zakharova

摘要

The quantum chemistry electronic computations for the molecules with heavy atoms provide important data on the sensitivities of the spectra to the parity violating New physics effects such as caused by the new Dark matter particles. The method of the generalized relativistic effective core potential allows one to significantly reduce the computational complexity but yields the molecular spinors with wrong behavior in the core region of the heavy atoms. The purpose of the one-center restoration scheme is to reconstruct the correct behavior required for the proper computation of the sensitivities. In this work, we discuss a new implementation of this scheme that allows to compute the sensitivities of the triatomic molecules to the axion-mediated interactions. We study the effects of the thread-based parallelization on the performance.