General Simulation Parameters

General Simulation Parameters#

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

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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