Molecular Dynamics at low temperature

[Nayab Shiraz]

https://docs.quantumwise.com/casestudies/md_landauer/md_landauer.html

Can we use the method used in this tutorial to calculate transmission spectrum for low temperatures i.e close to 0K?

[Petr Khomyakov]

This method does not account for zero-point motion that might be important for low temperatures.

[Anders Blom]

As an alternative you can try the Special Thermal Displacement method, which I think actually will account for zero-point motion (Petr, can you verify?)

https://docs.quantumatk.com/casestudies/std_transport/std_transport.html

[Petr Khomyakov]

I confirm special thermal displacement method takes zero-point motion into account. That can be seen explicitly if one generates an STD structure at 0 K, which will have all the atoms displaced from their equilibrium positions, even so the temperature is at absolute zero.

[Nayab Shiraz]

Thank you so much.