Séminaire

Mercredi 4 Novembre 2026 à 10h00.

Toward the exact exchange-correlation functional: A neural network construct

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Deep neural network can be employed to construct exchange−correlation functional. It requires merely the electron densities of small molecules and ions and yet can determine the exchange−correlation functional of large molecules. Comparisons to B3LYP and PBE are given to illustrate the accuracy and transferability of the neural network based XC functional.

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