eON: Long Timescale Dynamics Software#
The EON software package contains a set of algorithms used primarily to model the evolution of atomic scale systems over long time scales. Standard molecular dynamics algorithms, based upon solving Newton’s equations, are limited by the femtosecond time scale of atomic vibrations. EON simulations are designed for rare event systems where the interesting dynamics can be described by fast transition between stable states. In each algorithm, the residence time in the stable states is modeled with statistical mechanics, and the important state-to-state dynamics are modeled stochastically.
The algorithms currently implemented include parallel replica dynamics, hyperdyamics, adaptive kinetic Monte Carlo, and basin hopping.
Supported systems#
eON can handle both molecular systems (e.g. gas-phase reactions) and extended (surface) systems, with robust periodic image boundary support.
An overview of some systems modelled with eON#
However, the systems which are best modelled using EON are those in which the important kinetics are governed by rare events. Diffusion in solids and chemical reactions at surface are particularly suitable when there is a clear separation of time scales between atomic vibrations at the diffusion or catalytic events of interest.
Al(100) ripening dynamics#
In the example showing ripening dynamics on an Al(100) surface, a compact
island forms after 65720 transitions in a time scale of a ms at 300K.
Interatomic Interactions#
There are a variety of empirical potentials included with eON. You can also
use the potentials built into the LAMMPS library. eON also provides an
interace to the VASP and GPAW density functional theory codes.
Added in version 2.0: eON now supports additional potentials
via an embeded Python interpreter, all the potentials accessible from the atomic simulation environment, ASE.
via native Fortran-C interface, different forms of the tight binding
XTBpotentialsvia an I/O and server-client interface, potentials from the Amsterdam Modeling Suite (AMS)
Parallel Interfaces#
The algorithms in EON can be run in parallel using a set of communication options including local communication, distribution over a cluster using a queueing system, multiple process multiple data MPI jobs, and distributed computing environments.
Additional Topics#
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