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I feel like I should know the answer to this question. But in standard implementations of (say) plane-wave DFT in softwares like VASP, the atomic positions are moved based on the Hellman-Feynman forces after every electronic iteration.

From my understanding, the same thing is done in ab initio MD. So, is the difference between the two just the inclusion of temperature?

Thanks.

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    $\begingroup$ There's a very good answer here: researchgate.net/post/… Also, it is possible to account for temperature in some DFT approaches. $\endgroup$ – user190081 Nov 8 '18 at 22:59

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