How does QuantumATK calculate the kinetic energy?

[narin]

Dear Sirs,

How does QuantumATK calculate the kinetic energy? I looked the help page and the manual but couldn't find any formula.

Thanks.

[AsifShah]

Calculate total energy & look for log file. There will be all energy contributions.

[Umberto Martinez]

and to extract from an MD, you can use the Kinetic Energy Distribution from the MD analyzer:
https://docs.quantumatk.com/manual/Types/KineticEnergyDistribution/KineticEnergyDistribution.html

[filipr]

For DFT the kinetic energy is calculated as in any other DFT code (see e.g. https://en.wikipedia.org/wiki/Density_functional_theory and https://en.wikipedia.org/wiki/Kohn%E2%80%93Sham_equations):

T = ⟨T⟩ = ∑_n f_n ⟨ψ_n| -ħ²/(2m)∇² |ψ_n⟩

where f_n is the occupation number of the n'th state and |ψ_n⟩ are the Kohn-Sham states.

[narin]

Thanks a lot for your replies.