5.7k citations · 12k across the 78 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2017★ 141 cited
Nudged elastic band calculations accelerated with Gaussian process regression
Olli-Pekka Koistinen, Freyja B. Dagbjartsdóttir, Vilhjálmur Ásgeirsson +2
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequen…
physics.chem-ph2017★ 48 cited
Minimum energy path calculations with Gaussian process regression
Olli-Pekka Koistinen, Emile Maras, Aki Vehtari +1
The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mech…