[CPMD-list] some questions about path integral molecular dynamics

[Axel Kohlmeyer]

On Wed, 21 Dec 2005, Chen Ying wrote:

CY> Dear all,

dear chen ying,

CY> I want to do some path integral calculations in CPMD. First of all, if i use
CY> STAGING or NORMAL MODES, is temperature scaling necessary in order to equilibrate
CY> the system first? Or i can switch on thermostats directly after wavefunciton or

i am not really an expert in path-integral calculations, but i would 
recommed to first do an equilibration run with a regular cp-md and then
start the pi-md run from that configuration. this will also give you
some reference data and help determining the optimal parameters for
the fictitious electron dynamics.

CY> geometry optimization? In addition, I am really confused about DEBROGLIE term
CY> according to manual, what's the temperature mean? Is there any rule of thumb to
CY> set DEBROGLIE temperature?

to the best of my knowledge this determines the initial spread of
the replica. i would recommend you have a look at the references 
cited in the manual to find out more.

regards,
    axel.

CY>   
CY> Thanks in advance.
CY> 
CY> 
CY> Best Regards
CY> 
CY> Chen Ying
CY>   
CY> 
CY> 
CY> _______________________________________________
CY> CPMD-list mailing list
CY> CPMD-list at cpmd.org
CY> http://cpmd.org/mailman/listinfo/cpmd-list
CY> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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