143 citations · 377 across the 8 of their papers we have counts for
8 papers
Finding reaction pathways with optimal atomic index mappings
Deb Sankar De, Marco Krummenacher, Bastian Schaefer +1
Finding complex reaction and transformation pathways, involving many intermediate states, is in general not possible on the DFT level with existing simulation methods due to the ve…
Computationally Efficient Characterization of Potential Energy Surfaces Based on Fingerprint Distances
Bastian Schaefer, Stefan Goedecker
An analysis of the network defined by the potential energy minima of multi-atomic systems and their connectivity via reaction pathways that go through transition states allows to u…
A fingerprint based metric for measuring similarities of crystalline structures
Li Zhu, Maximilian Amsler, Tobias Fuhrer +8
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordi…
Stabilized Quasi-Newton Optimization of Noisy Potential Energy Surfaces
Bastian Schaefer, S. Alireza Ghasemi, Shantanu Roy +1
Optimizations of atomic positions belong to the most commonly performed tasks in electronic structure calculations. Many simulations like global minimum searches or characterizatio…
Minima Hopping Guided Path Search: An Efficient Method for Finding Complex Chemical Reaction Pathways
Bastian Schaefer, Stephan Mohr, Maximilian Amsler +1
The Minima Hopping global optimization method uses physically realizable molecular dynamics moves in combination with an energy feedback that guarantees the escape from any potenti…
Glassy clusters: Relations between their dynamics and characteristic features of their energy landscape
Sandip De, Bastian Schaefer, Ali Sadeghi +3
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) o…
Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr, Pascal Pochet, Maximilian Amsler +4
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct fro…
Metrics for measuring distances in configuration spaces
Ali Sadeghi, S. Alireza Ghasemi, Bastian Schaefer +3
In order to characterize molecular structures we introduce configurational fingerprint vectors which are counterparts of quantities used experimentally to identify structures. The…