[Wien] MD Simulations

[Stefaan Cottenier]

> I would like to know if any one has done
> finite temperature molecular dynamics simulations using WIEN.
> I would also like to know if there are any published articles
> on WIEN MD calculations.

Have a look at http://link.aps.org/abstract/PRB/v74/e144304 (but the  
MD used there is from the point of view of MD rather 'minimalistic').  
More technical info on this particular example can be found in one of  
the appendices of the PhD thesis of Doru Torumba (the one on the Nose  
thermostat), which can be downloaded from  
http://hdl.handle.net/1979/386 (you'll see from that appendix that a 3  
THz  thermostat frequency would have been more efficient for those  
MD-runs).

Stefaan

Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm