Home Forums density functional theory the Born-Oppenheimer approximation Born-Oppenheimer approximation

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    I can imagine situations in which the Born-Oppenheimer approximation is not valid. One possible situation is when the nuclei are very small and close together. Then, their interactions would probably not be negligible. Another possible situation is in the interface of 2 materials if the structures align so well that the nuclei are close enough to have a significant energy term.

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