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
  • Quick version
• PyChemia Software Framework
  • Structural Search Methods
    • Minima Hoping Method
    • Metaheuristics
  • Storage and Databases
  • Data Mining or Knowledge Discovery in Data
    • Bayesian networks and Gaussian Processes
  • Reporting and Visualization
  • Execution and Analysis
• Optimization of Magnetic Moments (VASP)
• Global optimization of correlation matrices for DFT+U (Abinit)
  • The variable dmatpawu
  • The population