EMTCalculator

class EMTCalculator(dynamical_matrix_parameters=None)

Class for representing an Effective Medium Theory (EMT) calculator. It can be used for a MoleculeConfiguration and a BulkConfiguration.

Parameters:dynamical_matrix_parameters (not used) –

Deprecated since version 2015: See the DynamicalMatrix analysis object.

dynamicalMatrixParameters()

This method is deprecated.

Returns:None always.
Return type:None
metatext()
Returns:The metatext of the object or None if no metatext is present.
Return type:str | unicode | None
setMetatext(metatext)

Set a given metatext string on the object.

Parameters:metatext (str | unicode | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.
supportedElements()

This function queries the calculator for the elements it supports.

Returns:A list of chemical symbols for each element supported.
Return type:list of str
upgrade(configuration)

Method to upgrade the current calculator based on the given configuration.

Parameters:configuration (AtomicConfiguration sub-class) – The configuration the calculator will be used for.

Usage Examples

Define an EMT calculator

calculator = EMTCalculator()

Notes

The calculator uses the semiempirical Effective Medium Theory (EMT) potential [JSNrskov96] and is limited to the elements Ni, Cu, Pd, Ag, Pt, and Au.

The implementation uses the ASE-ASAP code.

[JSNrskov96]K. W. Jacobsen, P. Stoltze, and J. K. Nørskov. A semi-empirical effective medium theory for metals and alloys. Surf. Sci., 366(2):394–402, oct 1996. doi:10.1016/0039-6028(96)00816-3.