no code implementations • 1 Feb 2021 • Aleksei V. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson, Hannes Jónsson
Since the computational effort in the self-interaction corrected calculations scales with system size in the same way as for regular semi-local functional calculations, this approach provides a way to calculate properties of Mn nanoclusters as well as biomolecules and extended solids where Mn dimers and larger cluster are present, while multi-reference wave function calculations can only be applied to small systems.
Chemical Physics
no code implementations • 14 Jun 2017 • Olli-Pekka Koistinen, Freyja B. Dagbjartsdóttir, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson
A Gaussian process model also provides an uncertainty estimate for the approximate energy surface, and this can be used to focus the calculations on the lesser-known part of the path, thereby reducing the number of needed energy and force evaluations to a half in the present calculations.
no code implementations • 30 Mar 2017 • Olli-Pekka Koistinen, Emile Maras, Aki Vehtari, Hannes Jónsson
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 mechanism and rate of transitions.