Tag: Electronic Structure

Quantum/Chemistry

Proposes using ordinary multilayer perceptrons with finite-group averaging to achieve exact equivariant surrogate models for correlated electron systems, enabling efficient force and transition energy evaluations.

Materials

Presents the first complete machine learning method for accelerating plane-wave DFT in materials under the PAW formalism, formalizing seven criteria that a Complete Neural Electronic Initializer must satisfy and addressing two missing structure-dependent components: augmentation occupancies and spin initialization.