Quantifying ZPE or tunneling contribution

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Yusef Ahmed

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Jul 19, 2024, 1:50:03 PM (8 days ago) Jul 19
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Hello, 

For a current project, it is important for us to primarily attribute the differences observed in TRPMD simulations to tunneling, and not ZPE. I understand it is difficult to distinguish between different types of nuclear quantum effects, but is there any way in i-PI to quantify ZPE in a simulation? Or quantify the contribution by tunneling in any way? Thank you.


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