Tag: Quantum Chemistry

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.

Quantum/Chemical

For quantum many-body physics and ab initio quantum chemistry, this work derives an unbiased direct gradient estimator and introduces the adaptive minimum-variance phase (AMVP) estimator to overcome training failures in weak-gradient regimes for neural-network variational optimization.