[CPMD-list] current and future CPMD maintenance and development

[Alessio Alexiadis]

Dear all,
   
  I’m a new CMPD user. At this stage, I consider myself as a beginner. However, I think I belong to a category, which may become larger in the future and, maybe, my feedback can help.
   
  Since today we are experiencing a kind of transition from nanoscience to nanotechnology, more and more researchers in engineering sciences are moving to this field (I'm a chemical engineer). Everybody first approach is based on classical molecular dynamics, which is more easily understandable and, in a relatively short time, you can get the basics to carry on your research. Once you become more familiar with classic MD, however, you understand better its limits and you realize the necessity to switch to ab-initio simulations. This conversion to quantum-mechanical methods, however, is not as easy as the previous one and for me it required (and still requires) a certain amount of hard work to ‘fill the gaps’. For the moment I know the minimum amount of theory to understand the basics of the method but I’m far from being confident enough to ‘touch’ the code.
   
  Said that, if there is any way I can help with my little experience, I would like to do so. Currently, I’m working in nanofluidics and I’m studying the flow of fluids like water or carbon dioxide in carbon nanotubes. Maybe, I can contribute to the tutorial section with some examples. Let me know.
   
  Ciao
   
  Alessio

       
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