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?


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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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