Subworkflow

In the computational domain, we define a Subworkflow as is a set of distinct units (elementary calculations) combined together in flowchart (algorithm) to extract one or more specific properties. A subworkflow must be specific (ie. have one and only one) to a particular simulation engine, model and method.

Model

Model is an entity that contains scientifically valuable information about the approximations used for a simulation.

Method

A model may have multiple numerical Methods or implementations. Since method is a numerical property, it has a certain precision. A method is implemented inside a simulation engine (or application/app), and a single simulation engine can also use one or more methods (eg. Quantum ESPRESSO, NWChem, VASP and such).

Example Model/Method

If we use Newtonian mechanics as Model, then the Method would be the algorithmic implementation of calculating the multiple between m and a in the F = ma equation.

Simulation Engine

A simulation engine is an implementation of a simulation algorithm in software.

Precision

Precision characterizes the degree of numerical approximation.

For example, in the planewave pseudopotential method the input parameters that affect precision are:

  1. k-point sampling
  2. Number of points in irreducible Brillouin zone (NkIBZ)
  3. Electronic occupations (smearing, tetrahedra, fixed)
  4. Smearing (gaussian, Methfessel-Paxton, Marzari-Vanderbilt, Fermi-Dirac)
  5. Electronic wavefunction cutoff energy (or kinetic energy cutoff) - (ecutwfc)
  6. Electronic density cutoff energy (ecutrho)

Example Precision for a Model

If we use Newtonian mechanics as the model, then Precision would be limited by the numerical precision of the number format (eg. float/double) that we use while calculating F = ma.

Accuracy

Accuracy measures the degree of proximity between the result of a simulation to the results of an experimental measurement (or "would-be" one).

For Density Functional Theory Model the input parameters that affect accuracy include:

  1. Electronic exchange and correlation functional used in the pseudopotentials (pseudo_xc_type)
  2. Type of the model applied (eg. LDA, GGA, LDA + U, GGA + U, HSE, LDA + GW, GGA + GW)

Example Accuracy for a Model

If we use Newtonian mechanics as the model, then the Accuracy would be limited by the relativistic effects - for example, for a spaceship it is important to introduce corrections beyond the Newtonian laws because the accuracy of it does not match experimentally found flight trajectories.

Accuracy vs. Precision

Although Accuracy and Precision are often used interchangeably, they have different meanings. Accuracy is a direct property of the Model and can be thought about as a limit for when all computational parameters are at their optimum values.

Precision is a characteristic of a particular computational implementation of the Model (property of Method) and is therefore directly dependent on the input parameters.

Subworkflow modifiers

There are certain types of (sub)workflows that are commonly used in practice. We have support for their quick addition (or "modification").

Convergence

Converges a certain property with respect to the input parameters (Example: k-point convergence of total energy)

Optimization

Optimizes material's structure usually with respect to total energy (Example: geometry optimization/structural relaxation)

Example representation

See workflow example here for more details on the JSON representation.