Global Minimization with Metaheuristics¶
One of the first features implemented on PyChemia was the ability to perform global minimization for various purposes in materials science using a variety of Metaheuristic algorithms. On this set of tutorials, we will demonstrate this capability in a variety of problems: Searching optimal configurations of Lennard-Jones clusters, finding structures of binaries and ternaries using several Tight-Binding and DFT codes, optimizing the Magnetic Moments with VASP and optimizing the density matrices for DFT+U using ABINIT.
- Global Minimimization of Lennard-Jones Clusters
- PyChemia Software Framework
- Optimization of Magnetic Moments (VASP)
- Global optimization of correlation matrices for DFT+U (Abinit)