QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Nayab Shiraz on April 16, 2020, 18:32

Title: Molecular Dynamics at low temperature
Post by: Nayab Shiraz on April 16, 2020, 18:32

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?

Title: Re: Molecular Dynamics at low temperature
Post by: Petr Khomyakov on April 17, 2020, 16:06

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

Title: Re: Molecular Dynamics at low temperature
Post by: Anders Blom on April 21, 2020, 01:05

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

Title: Re: Molecular Dynamics at low temperature
Post by: Petr Khomyakov on April 23, 2020, 11:08

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.

Title: Re: Molecular Dynamics at low temperature
Post by: Nayab Shiraz on May 7, 2020, 01:05

Thank you so much.