On Jul 1, 2011, at 2:42 PM, Hongsheng Zhao wrote: > It's me that should give more detailed/specific descriptions on my issue. > > By saying Born-Oppenheimer MD, I think it has the same meaning of "First > principle molecular dynamics", am I right?
NO - both the Car-Parrinello and Born-Oppenheimer flavors of MD are respectable "first-principles molecular dynamics" > Furthermore, I've learned that the "Full-potential linear Muffin Tin > orbital combination method" is also an implementation of "First > principle molecular dynamics". I am afraid there is a whole lot of confusion, here. "Full-potential etc." is a technique to perform electronic-structure calculations. Whether or not FPLMTO implementations of AIMD exist, I do not know. QE is entireley based on pseudopotentials. > It's well knows that the FP-LMTO is > among the most accurate DFT calculations. > So, for a specific calculation, say, bandstructure, should I select MD > or common DFT within Quantum Espresso? I wonder how you could calculate a band structure via molecular dynamics (ab initio or other) SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110701/6d1ecb06/attachment.htm
