Nature

Machine learning electronic structure methods based on the one-electron reduced density matrix

The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle ...
Nature

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

The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to ...