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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…
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…
Daubechies Wavelets for Linear Scaling Density Functional Theory
Stephan Mohr, Laura E. Ratcliff, Paul Boulanger +4
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented…