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exercises:2014_uzh_molsim:h2o_diff

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exercises:2014_uzh_molsim:h2o_diff [2014/05/31 18:05] talirz |
exercises:2014_uzh_molsim:h2o_diff [2014/06/02 06:49] (current) 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 ยท Last modified: 2014/06/02 06:49 by talirz

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