General Simulation Parameters¶

The following contains general options which specify the calculation to be done and general parameters which are shared between job types.

Jobs¶

More details are in subsequent sections, but a brief overview of the jobs are as grouped below.

Adaptive Kinetic Monte Carlo (aKMC): uses saddle searches to find possible reactive events and KMC to determine the state-to-state kinetics.

Within such a job, we may also use

Recycling: to use reactive events (processes) between states to speed up aKMC.

or construct a

Kinetic database: of reactive events so they can be reused between AKMC runs.

Or even reach for

Coarse Graining: to identify and escape groups of states connected by low barriers.

Beyond this, we may also run

We can make this a little more interesting with

Hyperdynamics: which uses a bias potential to accelerate transitions between states.

Parallel Replica Dynamics: which uses a set of trajectories to accelerate the rate of escape from states.
Basin hopping: which lowers the barrier between states to accelerate Monte Carlo sampling.

We can find minima on the potential energy surface using a

We can go close to a minimum energy path with the

Nudged elastic band: which locates minimum energy pathways using the eponymous method, essentially a chain-of-states search strategy

with this, we can then run a

and they may do so by using

or the

Added in version 2.8: with acceleration provided by Gaussian Process Regression or neural networks.

Finally we note the following overview of some other sections

Main: which has options not specific to a single job type.
Communicator: which detail methods by which the code can be run in parallel.
Potential: which configures interatomic potentials, both bundled with eOn and interfaced
Optimizer: which has options related to the generic step interface for optimization of atomic structures
Prefactor: which has options to control the calculation of harmonic transition state (hTST) prefactors
Structure Comparison: which configures the computation of similarity measures and equivalence thresholds
Paths: which enumerate directories in which calculations will be run
Debug: which holds options for additional output

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