[Wien] MD Simulations
Stefaan.Cottenier at fys.kuleuven.be
Sun Nov 5 11:40:02 CET 2006
> 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
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