QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: renren123123 on July 16, 2009, 14:36
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We know it often is treated at zero temperture for ab inito calculation, however, in ATK manual, it says
the electron temperature has nothing to do with the lattice temperture
or phonons, but is strictly related to the electron distribution function.
At last, what is the temperture for two-probe in ATK? is it zero, 300k or other?
Thank you for your attention!!!
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The temperature in ATK is only used for determining the shape of the fermi distribution,
and hence it is only used for calculating the density matrix and for evaluating the current.
The manual explains that the user should not think of this temperature as an experimental, physical temperature.
The two-probe calculation is using the temperature defined in the electrodes, but only for smearing of the fermi distribution.
If you force me to say what temperature ( as I would rather not bring physical temperature into the picture) the two-probe calculation is done
under, I would say it was zero temperature, but the electrons feels a finite temperature.
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Thank you very much!!! I see a bit, hehe