Optimizer

Note

All the optimizers in eOn do not use a line search to determine steepest descent!!

There are several other ways in which the eOn implementations differ from a standard optimizer software suite[1] . Some prominent reasons are:

  • They are meant to be used with the Nudged Elastic Band which does not have well defined closed form energy surface

    • Especially in the global band optimization approach [OPT_STH08].

  • They are specialized for atomic systems

  • The optimizers only see the moving atoms, the frozen atoms are omitted before being passed to the optimizer

Configuration

[Optimizer]

Each of the optimizer methods have their own settings as well.

LBFGS

[LBFGS]

QuickMin

[QuickMin]

FIRE

[FIRE]

CG

[CG]

SD

[SD]

References

[OPT_STH08]

Daniel Sheppard, Rye Terrell, and Graeme Henkelman. Optimization methods for finding minimum energy paths. The Journal of Chemical Physics, 128(13):134106, April 2008. doi:10.1063/1.2841941.