141 citations · 141 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2023
Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image Dependent Pair Potential Surface
Yorick L. A. Schmerwitz, Vilhjálmur Ásgeirsson, Hannes Jónsson
In reaction path optimization, such as the calculation of a minimum energy path (MEP) between given reactant and product configurations of atoms, it is advantageous to start with a…
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…