[CPMD-list] (no subject)

[Axel Kohlmeyer]

On Tue, 28 Aug 2007, kdong wrote:

KD> Dear every cpmd user,

KD>      I am going to investigate the properties of interfaces of
KD> gas-liquid biphase and the electronic or local orbital properties on
KD> the interface using CPMD.  Now I do not know how to construct the
KD> model to simulate, and not know what approach is better to calculate
KD> the system.
KD>     Who can give me some suggestions?

it is _very_ difficult to give any suggestions based 
on such very generic statements. 

you may want to search the literature for related articles,
e.g.: Kuo IFW, Mundy CJ, Eggimann BL, et al.
Structure and dynamics of the aqueous liquid-vapor interface: A 
comprehensive particle-based simulation study

JOURNAL OF PHYSICAL CHEMISTRY B 110 (8): 3738-3746 MAR 2 2006
and articles that reference this one.

cheers,
   axel.

KD>     
KD>     Best Regards
KD>     k.dong 
KD> 
KD> 2007-08-28 
KD> 
KD> 
KD> 
KD> K. dong
KD> Institute of Process Engineering
KD> Chinese Academy of Sciences
KD> P. O. BOX 63, Beijing 100080
KD> The People's Republic of China
KD> E-mail: dongkun at home.ipe.ac.cn
KD>           kdong at foxmail.com
KD> 
KD> 
KD>  
KD> 

-- 
=======================================================================
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.