Talk:Car–Parrinello method

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BO approximation[edit]

This article gives the following description of the BO approximation:

In contrast to Born-Oppenheimer molecular dynamics wherein the nuclear (ions) degree of freedom are propagated using ionic forces which are calculated at each iteration by approximately solving the electronic problem with conventional matrix diagonalization methods [...]

Could this not be formulated more clearly? I (one of the main authors of Born-Oppenheimer approximation) do not understand this sentence. Presumably there are more readers who don't.--P.wormer 16:14, 3 July 2007 (UTC)[reply]

CPMD vs Car-Parrinello Method[edit]

I will admit, I'm not yet an expert on this, but isn't the Car-Parrinello method the plane wave basis + pseudopotential form for DFT, while Car-Parrinello molecular dynamics is what is described here (and also at Car–Parrinello Molecular Dynamics)? --Earin (t) 01:27, 25 March 2011 (UTC)[reply]

I'm partly working in this field, I fixed up these pages a bit. Yes, indeed CP method and CPMD are precisely the same thing. It would be nice to merge these pages (which follow rather different complementary approaches), and generate a single page which is reachable when a user looks for either Car–Parrinello Molecular Dynamics or Car-Parrinello Method. I'll ask some of the real gurus of the field if they could do it. Nicola Manini — Preceding unsigned comment added by 193.205.154.238 (talk) 10:11, 29 August 2011 (UTC)[reply]

Merge[edit]

Car-Parrinello_method and Car-Parrinello_Molecular_Dynamics describe the same thing. This is mentioned by another user above. The only difference might be that Car-Parrinello_Molecular_Dynamics mentions the software package CPMD, but then goes on to describe the method. In my opinion, the "molecular dynamics" is a better name, because Parrinello himself refers to it as Carr-Parrinello molecular dynamics (see http://prl.aps.org/abstract/PRL/v98/i6/e066401 ) LikeFunYouAre (talk) 21:49, 1 June 2012 (UTC)[reply]

Agreed. I'd second that. Cuzkatzimhut (talk) 19:12, 12 June 2015 (UTC)[reply]