[CPMD-list] Documentation

[Axel Kohlmeyer]

On Mon, 18 Feb 2008, mano mano wrote:

D> Hello everybody,

hello djamila,

D>   Today is my very first time, I am new in the group. I want to thank 
D>   everyone for his contribution to this mailing list. It's so rich of 
D>   informations. Until now, I didn’t start yet with simulation on the 
D>   CPMD code, because it is my fisrt encounter with simulation. I 

out of curiosity, may i ask what kind of system you want to
use CPMD to do simulations on?

D>   heard from your emails about some interesting books :
D>    
D>   *"Understanding molecular simulation on electronic structure", D. Frenkel, b. Smith 
D>   *"Electronic structure calculations for solids and molecules", J. Kohanoff.
D>   *"Essentiel of computational chemistry", Christopher Cramer.

D>   Please, can some one send them to me?, We don't have such books in 
D> our library (University of Oran, algeria) and I can't get them 
D> elsewhere.

hmmmm... i hope you are not soliciting for any illegal activity here.
in any way, there is plenty of _other_ material available online
and at no cost (and legally). you may for example have a look at
juerg hutter's "information" page which contains lecture notes with
a summary of all the important facts and equations.
there is an online class at MIT:
http://ocw.mit.edu/OcwWeb/Materials-Science-and-Engineering/3-320Spring-2005/CourseHome/index.htm

there are several interesting collections of review papers/lecture notes
on molecular simulations at the FZ Juelich
http://www.fz-juelich.de/nic-series/
for download as pdfs
...and that includes is the big CPMD review by Marx and Hutter,
although that is probably not something you want to start with, 
if you have never done any simulations before.

one question remains: most systems, where the CPMD 
code would be a suitable choice, tend to be _very_ 
computationally expensive. if you cannot afford a 
few books, how can you afford the (parallel) computer 
to run CPMD? one reason for the good parallel scaling
and performance of CPMD is the fact, that the typical
problems are quite demanding, and thus there is a
lot of work to distribute. molecular simulations are
in general not that easy to parallelize...

cheers,
   axel.

D>    
D>   Thank you in advance and good luck for everyone. 
D>   Djamila
D> 
D>        
D> ---------------------------------
D>  Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail 

-- 
=======================================================================
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
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.