105 citations · 205 across the 6 of their papers we have counts for
6 papers
Global optimization of parameters in the reactive force field ReaxFF for SiOH
H. R. Larsson, A. C. T. van Duin, B. Hartke
We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to Si…
Resonance dynamics of DCO () simulated with the dynamically pruned discrete variable representation (DP-DVR)
Henrik R. Larsson, Jens Riedel, Jie Wei +2
Selected resonance states of the deuterated formyl radical in the electronic ground state () are computed using our recently introduced dynamically pruned di…
Adaptive parallelism with RMI: Idle high-performance computing resources can be completely avoided
Florian Spenke, Karsten Balzer, Sascha Frick +2
In practice, standard scheduling of parallel computing jobs almost always leaves significant portions of the available hardware unused, even with many jobs still waiting in the que…
Efficient molecular quantum dynamics in coordinate and phase space using pruned bases
Henrik R. Larsson, Bernd Hartke, David J. Tannor
We present an efficient implementation of dynamically pruned quantum dynamics, both in coordinate space and in phase space. We combine the ideas behind the biorthogonal von Neumann…
Empirical review of standard benchmark functions using evolutionary global optimization
Johannes M. Dieterich, Bernd Hartke
We have employed a recent implementation of genetic algorithms to study a range of standard benchmark functions for global optimization. It turns out that some of them are not very…
Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm
Bernd Hartke
A new strategy for global geometry optimization of clusters is presented. Important features are a restriction of search space to favorable nearest-neighbor distance ranges, a suit…