109 citations · 239 across the 5 of their papers we have counts for
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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…
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…