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Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation.

He LiZun WangNianlong ZouMeng YeRunzhang XuXiaoxun GongWenhui DuanYong Xu
Published in: Nat. Comput. Sci. (2022)
Keyphrases
  • deep learning
  • machine learning
  • unsupervised learning
  • unsupervised feature learning
  • viewpoint
  • mental models