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EON: Long timescale dynamics
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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.
Systems which can be modelled
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.. image:: fig/eon_systems.png
:align: center
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.
.. image:: fig/alripe.png
:align: center
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
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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.
Parallel Interfaces
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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.
The EON team
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The EON software is a collaboration between the Henkelman and Jónsson research groups.
The primary developers are:
Henkelman Group (UT Austin)
* Samuel Chill
* Rye Terrell
* Matthew Welborn
* Liang Zhang
Jónsson Group (University of Iceland)
* Andreas Pederson
With contributions from a number of other developers:
* Tobias Brink (TU Darmstadt)
* Ian Johnson (UT)
* Saif Kazim (UT)
* Jean Claude Berthet (Iceland)
* Raymond Smith (UT)
* Erik Edelmann (Finland)
* Jutta Rogal (Bochum)