QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: NW on November 9, 2018, 12:14

Title: MD-DFT
Post by: NW on November 9, 2018, 12:14

Hello,

I want to use DFT instead of Classical method to run molecular dynamics, but it is little bit confusing for me that how it is possible to use DFT-MD. Because DFT just can be used in zero temperature, while in MD we can apply different temperatures.   

Title: Re: MD-DFT
Post by: Ulrik G. Vej-Hansen on November 9, 2018, 13:57

The temperature is taken into account in the MD method, not in the underlying calculator. The classical forces will also be calculated at what is effectively zero temperature for most force fields. So there is really no difference between using MD with ForceFields and with DFT in this regard.

Title: Re: MD-DFT
Post by: NW on November 9, 2018, 14:00

Thanks Ulrik.

Do you have any reference related to DFT-MD?

Title: Re: MD-DFT
Post by: Ulrik G. Vej-Hansen on November 12, 2018, 13:03

Any good textbook on electronic structure methods should treat it. Personally, I have used "Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods" by Jorge Kohanoff, where chapter 12 concerns MD with DFT, but I am sure there are many others.