CP2K Open Source Molecular Dynamics

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exercise:mm_uzh:h2o_diff [2014/05/31 18:05] – talirzexercise:mm_uzh:h2o_diff [2014/06/02 06:49] – talirz
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 When simulating liquids or solids under periodic boundary conditions, we are making two fundamental approximations: When simulating liquids or solids under periodic boundary conditions, we are making two fundamental approximations:
-  - We simulate an infinite system, thus neglecting the fact that any real-world system has surfaces. This approximation becomes problematic, when the real-world system to be studied consists only of a few simulation cells.+  - We simulate an infinite system, thus neglecting the fact that any real-world system is finite. This approximation becomes problematic, when the real-world system to be studied consists only of a few simulation cells.
   - We impose the condition that the properties of the system under study repeat //exactly// from one simulation cell to the next. The quality of this approximation depends on the system under study and the quantity of interest.   - We impose the condition that the properties of the system under study repeat //exactly// from one simulation cell to the next. The quality of this approximation depends on the system under study and the quantity of interest.
  
exercises/2014_uzh_molsim/h2o_diff.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1