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EMTCalculator |  |
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| DeviceLCAOCalculator | BrennerCalculator |
EMTCalculator — Class for representing an EMT calculator. It can be used for a MoleculeConfiguration and a BulkConfiguration.
The constructor for the Effective Medium Theory(EMT) calculator
A EMTCalculator object provides the following methods:
This object supports cloning. See the section called “Cloning of ATK Python objects”.
The calculator uses the classical Effective Medium Theory(EMT) potential[32] and is limited to the elements: Nickel(Ni), Copper(Cu), Palladium(Pd), Silver(Ag), Platinum(Pt), and Gold(Au).
The implementation uses the ASE-ASAP code.
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| DeviceLCAOCalculator |
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BrennerCalculator |