criteria of periodic boundary condition

mmssm

We used to apply periodic boundary condition to simulate an infinite system. What will happen if the interactions between atoms do not drop to zero even when they are infinitely far away? Is the periodic boundary still valid? How can I prove the periodic boundary condition is valid or not? thanks.

DrDu

This is indeed a problem, encountered e.g. when you consider a system with dipoles.
There exist methods to split off the long range part of the fields, namely Ewald summation.

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mmssm	criteria of periodic boundary condition Tweet We used to apply periodic boundary condition to simulate an infinite system. What will happen if the interactions between atoms do not drop to zero even when they are infinitely far away? Is the periodic boundary still valid? How can I prove the periodic boundary condition is valid or not? thanks.

DrDu Recognitions: Science Advisor	This is indeed a problem, encountered e.g. when you consider a system with dipoles. There exist methods to split off the long range part of the fields, namely Ewald summation.