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Tagged with ab-initio molecular-dynamics
2 questions
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Resource estimate for ab initio calculation [closed]
I have recently come across this very intriguing paper “The Fundamental Vibration of Molecular Hydrogen”.
I have asked the authors the following naïve questions directly via email?
What was the ...
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1
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Building a solid-liquid interface
I am trying to build a solid-liquid interface to be simulate using molecular dynamics. Since, I would be using ab initio molecular dynamics (cpmd or cp2k), I need the minimum cell dimensions. Please ...
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