Minimum energy path calculations with Gaussian process regression

MaRDI QIDQ2988294zbMATH OpenFDO

Authors

Publication date 18 May 2017

Full work available at URL https://arxiv.org/abs/1703.10423

zbMATH Keywords

Gaussian processmachine learningminimum energy pathsaddle pointtransition mechanism

Mathematics Subject Classification ID

Gaussian processes (60G15) Applications of statistics to physics (62P35) Atomic physics (81V45) Quantum equilibrium statistical mechanics (general) (82B10) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Statistical mechanics of nanostructures and nanoparticles (82D80)

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(4)

• Active learning for saddle point calculation
• mad-GP: automatic differentiation of Gaussian processes for molecules and materials
• Efficient sampling of saddle points with the minimum-mode following method
• Empathes: a general code for nudged elastic band transition states search

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