Orbital-free density functional theory (OFDFT) represents a promising reformulation of quantum mechanics for materials and molecular simulations. By expressing the kinetic energy solely as a ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

(a) A feasible route for developing large materials models capable of describing the structure-property relationship of materials. The universal materials model of DeepH accepts an arbitrary material ...

Researchers from China University of Petroleum (East China), in collaboration with international partners, have reported a comprehensive review of ...