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Generalizing deep learning electronic structure calculation to the plane-wave basis - Nature

Retrieved on: 2024-10-03 13:00:32

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Generalizing deep learning electronic structure calculation to the plane-wave basis - Nature. View article details on hiswai:

Summary

The article discusses techniques to convert the plane wave (PW) Hamiltonian into the atomic orbital (AO) basis, emphasizing pseudopotentials and projection methods. It relates to graphene by using density functional theory (DFT) for modeling its electronic properties, highlighting concepts like discretization and Hamiltonian projections.

Article found on: www.nature.com

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