109 citations · 239 across the 5 of their papers we have counts for
5 papers
Can Minkowski tensors of a porous microstructure characterize its permeability?
Prapanch Nair, Sebastian Mühlbauer, Shantanu Roy +1
We show that the permeability of porous media can be reliably predicted from the Minkowski tensors (MTs) describing the pore microstructure geometry. To this end, we consider a lar…
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…
The energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods and Quantum Monte Carlo methods
S. Alireza Ghasemi, Maximilian Amsler, Richard G. Hennig +7
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo re…
The performance of Minima Hopping and Evolutionary Algorithms for cluster structure prediction
Sandro E. Schoenborn, Stefan Goedecker, Shantanu Roy +1
We compare Evolutionary Algorithms with Minima Hopping for global optimization in the field of cluster structure prediction. We introduce a new {\em average offspring} recombinatio…
A Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
Shantanu Roy, Waldemar Hellmann, Stefan Goedecker
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics traje…