Algorithms for Finding Saddle Points and Minimum Energy Paths Using Gaussian Process Regression

• Published in: Nanosystems: Physics, Chemistry, Mathematics
• Main Author: Koistinen, Olli-Pekka
• Other Authors: Perustieteiden korkeakoulu, School of Science, Tietotekniikan laitos, Department of Computer Science, Vehtari, Aki, Prof., Aalto University, Department of Computer Science, Finland, Jónsson, Hannes, Prof., University of Iceland, Iceland, University of Iceland, Aalto-yliopisto, Aalto University
• Format: Doctoral or Postdoctoral Thesis
• Language: English
• Published: Aalto University 2019
• Subjects: Computer science; saddle point; minimum energy path; Gaussian process; machine learning; satulapiste; minimienergiapolku; gaussinen prosessi; koneoppiminen; Saddle Point; Iceland
• Online Access: https://aaltodoc.aalto.fi/handle/123456789/41794

This doctoral dissertation has been conducted under a convention for the joint supervision at Aalto University (Finland) and University of Iceland (Iceland). Chemical reactions and other transitions involving rearrangements of atoms can be studied theoretically by analyzing a potential energy surfac...