Preserving fermionic statistics for single-particle approximations in microscopic quantum master equations

Abstract

Microscopic master equations have gained traction for the dissipative treatment of molecular spin and solid-state systems for quantum technologies. Single-particle approximations are often invoked to treat these systems, which can lead to unphysical evolution when combined with master equation approaches. We present a mathematical constraint on the system–environment parameters to ensure microscopically derived Markovian master equations preserve fermionic, N-representable statistics when applied to reduced systems. We demonstrate these constraints for the recently derived unified master equation and the universal Lindblad equation, along with the Redfield master equation for cases when positivity issues are not present. For operators that break the constraint, we explore the addition of Pauli factors to recover N-representability. This work promotes feasible applications of novel microscopic master equations for realistic chemical systems.