What MD method does abinit use?

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What MD method does abinit use?

Post by stella » Wed Dec 20, 2017 8:16 am

Which ab initio MD method does Abinit use? I'm *assuming* it's Born-Oppenheimer rather than Car-Parinello. That is, I assume there's an explicit electronic minimization at each time step. But I can't actually find details in any of the documentation (this page doesn't really discuss theory: https://www.abinit.org/sites/default/fi ... amics.html).

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Re: What MD method does abinit use?

Post by fhssn1 » Thu Mar 01, 2018 2:17 am

I am trying to find out such details myself. However, my understanding so far is that yes, ABINIT uses the BOMD (Born-Oppenheimer MD) flavor of AIMD instead of CPMD. The page you linked has a link to another page which mentions this:

https://www.abinit.org/sites/default/fi ... oldyn.html

Since BOMD is much slower than CPMD, which is much slower than the mainstream MD methods (e.g., non ab initio, or those based on mainly classical mechanics approaches), it appears to me that trying to use ABINIT as a MD tool would be overkill for most situations, i.e., for very large systems (in number of atoms), or where quantum mechanical accuracy is not important.

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