[Pw_forum] About the md in pwscf.

[Stefano Baroni]

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
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