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Thermal Vibrations and Zero Point Energy

Scalar Vibrational

A further contribution to the internal energy of a material structure originates from the thermally-induced lattice vibrations (phonons). These are particularly significant at high temperatures, but in the context of DFT computations performed at zero temperature they are typically negligible in terms of their energetic contribution. This contribution however remains finite and positive in magnitude due to quantum residual effects. This "Zero-point Energy" 1 contribution to the internal energy of a zero-temperature solid can thus be computed separately.


The Zero-point Energy has to be computed by performing a Phonon calculation on the material under investigation using an appropriate Workflow.

It is displayed under the Results Tab of the corresponding Job in the following manner, also in units of eV.

Zero point energy



The JSON schema and an example representation for this property can be found here.