Big data and artificial intelligence has revolutionized science in almost every field–from
economics to physics. In the area of materials science and computational heterogeneous …

The structural properties of free nanoclusters are reviewed. Special attention is paid to the
interplay of energetic, thermodynamic, and kinetic factors in the explanation of cluster …

We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …

We describe a global optimization technique using “basin-hopping” in which the potential
energy surface is transformed into a collection of interpenetrating staircases. This method …

Energy storage solutions are a vital component of the global transition toward renewable
energy sources. The power-to-gas (PtG) concept, which stores surplus renewable energy in …

Finding the optimal solution to a complex optimization problem is of great importance in
many fields, ranging from protein structure prediction to the design of microprocessor …

A review is presented of the design and application of genetic algorithms for the geometry
optimisation of clusters and nanoparticles, where the interactions between atoms, ions or …

The generic denomination of 'Memetic Algorithms'(MAs) is used to encompass a broad class
of metaheuristics (ie, general purpose methods aimed to guide an underlying heuristic). The …

We present a newly developed publicly available genetic algorithm (GA) for global structure
optimisation within atomic scale modeling. The GA is focused on optimizations using first …

Candidates are presented for the global minima of water clusters (H2O) n, n≤ 21, bound by
the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently …