Ground State Energy Functional with Hartree-Fock Efficiency and Chemical Accuracy.

  title={Ground State Energy Functional with Hartree-Fock Efficiency and Chemical Accuracy.},
  author={Yixiao Chen and Linfeng Zhang and Han Wang and E Weinan},
  journal={The journal of physical chemistry. A},
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic structure problems. DeePHF predicts the energy difference between results of highly accurate models such as the coupled cluster method and low accuracy models such as the the Hartree-Fock (HF) method, using the ground-state electronic orbitals as the input. It preserves all the symmetries of the original high accuracy… 

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