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Updated: Jul 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

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高斯过程回归适应密度导向方法:为更大的分子计算潜在能量表面

Denis G Artiukhin1, Ian H Godtliebsen2, Gunnar Schmitz3

  • 1Institut für Chemie und Biochemie, Freie Universität Berlin, Arnimallee 22, 14195 Berlin, Germany.

The Journal of chemical physics
|July 10, 2023
PubMed
概括

本研究介绍了一种改进的高斯过程回归自适应密度引导方法 (GPR-ADGA),用于高效的潜在能量表面构造. 该方法显著降低了计算成本,同时保持了分子模拟的高精度.

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